[CPMD-list] still get NAN2
Juerg Hutter
hutter at pci.unizh.ch
Mon May 9 18:16:57 CEST 2005
Hi
you are asking for a timestep of 1000. This way to
large, try something more reasonable, like 4 and
it will work.
BTW some tips on your input:
Alexander mixing is not acive if you use CP, so no need to
specify it in the input (it's ignored)
the correct way to specify a Goedecker PP is
*Cs_q1_LDA
LMAX=S
22
-> no Kleinman-Bylander (it's ignored)
-> you should specify a value for LMAX, however it will be ignored
I would also like to add the usual words of caution:
this is a metal, you are using a single k-point and CP,
there is no guarentee that this will lead to any
reasonable dynamics. The method is not intended for
this type of system. There might be a slim chance
if you use thermostats on both, electrons and ions.
regards
Juerg Hutter
----------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Physical Chemistry Institute FAX : ++41 44 635 6838
University of Zurich E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------
On Mon, 9 May 2005, Younes Ansari wrote:
> Dear Dr.Kohlmeyer and mailing list:
> You have told me to send you the output files ,to check if
> there would be a problem with the input file. So I have sent you the files
> that CPMD made.I add that I am using parallel computing with 2 (2.81
> GHZ) intell proces... .
>
>
> 2-Cs.in"
>
> &CPMD
> MOLECULAR DYNAMICS CP
> RESTART WAVEFUNCTION COORDINATE LATEST
> TRAJECTORY XYZ
> TEMPERATURE
> 500
> TEMPCONTROL IONS
> 500 5
> ALEXANDER MIXING
> 0.9
> TIMESTEP
> 1000
> MAXSTEP
> 1000
> &END
>
> &SYSTEM
> SYMMETRY
> 1
> CELL
> 9.000 1.0 1.0 0 0 0
> CUTOFF
> 70.0
> ANGSTROM
> &END
>
> &ATOMS
> *Cs_q1_LDA KLEINMAN-BYLANDER
> LMAX
> 22
> -3.779452 -3.779452 -1.889726
> -3.779452 -3.779452 1.889726
> -1.889726 -1.889726 0.000000
> -3.779452 0.000000 -1.889726
> -3.779452 3.779452 -1.889726
> -3.779452 0.000000 1.889726
> -3.779452 3.779452 1.889726
> -1.889726 1.889726 0.000000
> 0.000000 -3.779452 -1.889726
> 3.779452 -3.779452 -1.889726
> 0.000000 -3.779452 1.889726
> 3.779452 -3.779452 1.889726
> 1.889726 -1.889726 0.000000
> 0.000000 0.000000 -1.889726
> 3.779452 0.000000 -1.889726
> 0.000000 3.779452 -1.889726
> 0.000000 0.000000 1.889726
> 3.779452 3.779452 -1.889726
> 0.000000 3.779452 1.889726
> 3.779452 3.779452 1.889726
> 3.779452 0.000000 1.889726
> 1.889726 1.889726 0.000000
>
> &END
>
> &DFT
> FUNCTIONAL LDA
> &END
>
> --0-1840122182-1115439036=:22910
> Content-Type: text/plain; name="2-Cs-cp.out"
> Content-Description: 3947020112-2-Cs-cp.out
> Content-Disposition: inline; filename="2-Cs-cp.out"
>
> PROGRAM CPMD STARTED AT: Wed May 4 11:42:34 2005
>
>
>
> ****** ****** **** **** ******
> ******* ******* ********** *******
> *** ** *** ** **** ** ** ***
> ** ** *** ** ** ** ** **
> ** ******* ** ** ** **
> *** ****** ** ** ** ***
> ******* ** ** ** *******
> ****** ** ** ** ******
>
> VERSION 3.9.1
>
> COPYRIGHT
> IBM RESEARCH DIVISION
> MPI FESTKOERPERFORSCHUNG STUTTGART
>
> The CPMD consortium
> WWW: http://www.cpmd.org
> Mailinglist: cpmd-list at cpmd.org
> E-mail: cpmd at cpmd.org
>
>
> *** Apr 30 2005 -- 11:24:59 ***
>
> THE INPUT FILE IS: 2-Cs.in
> THIS JOB RUNS ON: localhost
> THE CURRENT DIRECTORY IS:
> /home/ghatee/cpmd/work
> THE TEMPORARY DIRECTORY IS:
> /home/ghatee/cpmd/work
> THE PROCESS ID IS: 2696
>
>
> CAR-PARRINELLO MOLECULAR DYNAMICS
>
> PATH TO THE RESTART FILES: ./
> RESTART WITH OLD ORBITALS
> RESTART WITH OLD ION POSITIONS
> RESTART WITH LATEST RESTART FILE
> ITERATIVE ORTHOGONALIZATION
> MAXIT: 30
> EPS: 1.00E-06
> MAXIMUM NUMBER OF STEPS: 1000 STEPS
> PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
> STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
> STORE INTERMEDIATE RESULTS EVERY 1001 SELF-CONSISTENT STEPS
> NUMBER OF DISTINCT RESTART FILES: 1
> TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
> FICTITIOUS ELECTRON MASS: 400.0000
> TIME STEP FOR ELECTRONS: 1000.0000
> TIME STEP FOR IONS: 1000.0000
> TRAJECTORIES ARE SAVED ON FILE
> TRAJEC.xyz IS SAVED ON FILE
> ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
> ION DYNAMICS WITH RESCALING OF VELOCITIES
> TEMPERATURE(KELVIN): 5.000000E+02
> TOLERANCE: 5.000000E+00
> SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
> NUMBER OF SPLINE POINTS: 5000
>
> EXCHANGE CORRELATION FUNCTIONALS
> LDA EXCHANGE: NONE
> LDA XC THROUGH PADE APPROXIMATION
> S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
>
> *** DETSP| THE NEW SIZE OF THE PROGRAM IS 4976/ 15296 kBYTES
> ***
>
> ***************************** ATOMS ****************************
> NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
> 1 Cs -7.142129 -7.142129 -3.571064 3
> 2 Cs -7.142129 -7.142129 3.571064 3
> 3 Cs -3.571064 -3.571064 0.000000 3
> 4 Cs -7.142129 0.000000 -3.571064 3
> 5 Cs -7.142129 7.142129 -3.571064 3
> 6 Cs -7.142129 0.000000 3.571064 3
> 7 Cs -7.142129 7.142129 3.571064 3
> 8 Cs -3.571064 3.571064 0.000000 3
> 9 Cs 0.000000 -7.142129 -3.571064 3
> 10 Cs 7.142129 -7.142129 -3.571064 3
> 11 Cs 0.000000 -7.142129 3.571064 3
> 12 Cs 7.142129 -7.142129 3.571064 3
> 13 Cs 3.571064 -3.571064 0.000000 3
> 14 Cs 0.000000 0.000000 -3.571064 3
> 15 Cs 7.142129 0.000000 -3.571064 3
> 16 Cs 0.000000 7.142129 -3.571064 3
> 17 Cs 0.000000 0.000000 3.571064 3
> 18 Cs 7.142129 7.142129 -3.571064 3
> 19 Cs 0.000000 7.142129 3.571064 3
> 20 Cs 7.142129 7.142129 3.571064 3
> 21 Cs 7.142129 0.000000 3.571064 3
> 22 Cs 3.571064 3.571064 0.000000 3
> ****************************************************************
>
> NUMBER OF STATES: 11
> NUMBER OF ELECTRONS: 22.00000
> CHARGE: 0.00000
> ELECTRON TEMPERATURE(KELVIN): 0.00000
> OCCUPATION
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
>
> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> > CESIUM LDA-PSEUDOPOTENTIAL (GOEDECKER TYPE) >
> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
>
> ****************************************************************
> * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
> * Cs 132.9050 1.2000 NO GOEDECKER S NONLOCAL *
> * P NONLOCAL *
> * D NONLOCAL *
> * F LOCAL *
> ****************************************************************
>
>
> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
> NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
> 0 12125 97317 48 806 3230 5 1
> 1 12126 97263 48 803 3231 6 1
> G=0 COMPONENT ON PROCESSOR : 1
> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
>
> *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 8712/ 18152 kBYTES
> ***
>
> OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
> NUMBER OF CPUS PER TASK 1
> OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
>
> *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 12144/ 21576 kBYTES
> ***
>
> ************************** SUPERCELL ***************************
> SYMMETRY: SIMPLE CUBIC
> LATTICE CONSTANT(a.u.): 17.00753
> CELL DIMENSION: 17.0075 1.0000 1.0000 0.0000 0.0000 0.0000
> VOLUME(OMEGA IN BOHR^3): 4919.53478
> LATTICE VECTOR A1(BOHR): 17.0075 0.0000 0.0000
> LATTICE VECTOR A2(BOHR): 0.0000 17.0075 0.0000
> LATTICE VECTOR A3(BOHR): 0.0000 0.0000 17.0075
> RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0588 0.0000 0.0000
> RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0588 0.0000
> RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0588
> REAL SPACE MESH: 96 96 96
> WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
> DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
> NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 24251
> NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 194580
> ****************************************************************
>
> *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 23216/ 33380 kBYTES
> ***
> *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 37640/ 47788 kBYTES
> ***
>
> GENERATE ATOMIC BASIS SET
> Cs SLATER ORBITALS
> 6S ALPHA= 0.5238 OCCUPATION= 1.00
>
>
> INITIALIZATION TIME: 0.64 SECONDS
>
> *** MDPT| THE NEW SIZE OF THE PROGRAM IS 39384/ 55572 kBYTES
> ***
> RV30| WARNING! NO WAVEFUNCTION VELOCITIES
>
> RESTART INFORMATION READ ON FILE ./RESTART.1
> *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 42056/ 75680 kBYTES
> ***
>
> ****************************************************************
> * ATOMIC COORDINATES *
> ****************************************************************
> 1 Cs -7.142129 -7.142129 -3.571064
> 2 Cs -7.142129 -7.142129 3.571064
> 3 Cs -3.571064 -3.571064 0.000000
> 4 Cs -7.142129 0.000000 -3.571064
> 5 Cs -7.142129 7.142129 -3.571064
> 6 Cs -7.142129 0.000000 3.571064
> 7 Cs -7.142129 7.142129 3.571064
> 8 Cs -3.571064 3.571064 0.000000
> 9 Cs 0.000000 -7.142129 -3.571064
> 10 Cs 7.142129 -7.142129 -3.571064
> 11 Cs 0.000000 -7.142129 3.571064
> 12 Cs 7.142129 -7.142129 3.571064
> 13 Cs 3.571064 -3.571064 0.000000
> 14 Cs 0.000000 0.000000 -3.571064
> 15 Cs 7.142129 0.000000 -3.571064
> 16 Cs 0.000000 7.142129 -3.571064
> 17 Cs 0.000000 0.000000 3.571064
> 18 Cs 7.142129 7.142129 -3.571064
> 19 Cs 0.000000 7.142129 3.571064
> 20 Cs 7.142129 7.142129 3.571064
> 21 Cs 7.142129 0.000000 3.571064
> 22 Cs 3.571064 3.571064 0.000000
> ****************************************************************
>
>
> DEGREES OF FREEDOM FOR SYSTEM: 63
>
> EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
>
> ****************************************************************
> * ATOMIC COORDINATES *
> ****************************************************************
> 1 Cs -7.142129 -7.142129 -3.571064
> 2 Cs -7.142129 -7.142129 3.571064
> 3 Cs -3.571064 -3.571064 0.000000
> 4 Cs -7.142129 0.000000 -3.571064
> 5 Cs -7.142129 7.142129 -3.571064
> 6 Cs -7.142129 0.000000 3.571064
> 7 Cs -7.142129 7.142129 3.571064
> 8 Cs -3.571064 3.571064 0.000000
> 9 Cs 0.000000 -7.142129 -3.571064
> 10 Cs 7.142129 -7.142129 -3.571064
> 11 Cs 0.000000 -7.142129 3.571064
> 12 Cs 7.142129 -7.142129 3.571064
> 13 Cs 3.571064 -3.571064 0.000000
> 14 Cs 0.000000 0.000000 -3.571064
> 15 Cs 7.142129 0.000000 -3.571064
> 16 Cs 0.000000 7.142129 -3.571064
> 17 Cs 0.000000 0.000000 3.571064
> 18 Cs 7.142129 7.142129 -3.571064
> 19 Cs 0.000000 7.142129 3.571064
> 20 Cs 7.142129 7.142129 3.571064
> 21 Cs 7.142129 0.000000 3.571064
> 22 Cs 3.571064 3.571064 0.000000
> ****************************************************************
>
> CPU TIME FOR INITIALIZATION: 2.34 SECONDS
>
> ATOM COORDINATES GRADIENTS (-FORCES)
> 1 Cs -7.0338 -6.8825 -3.5027 NaN NaN NaN
> 2 Cs -6.8532 -7.0469 3.5179 NaN NaN NaN
> 3 Cs -3.7396 -3.5937 0.0611 NaN NaN NaN
> 4 Cs -6.9288 -0.0912 -3.4984 NaN NaN NaN
> 5 Cs -6.9540 6.8821 -3.6030 NaN NaN NaN
> 6 Cs -6.9806 -0.1582 3.5437 NaN NaN NaN
> 7 Cs -6.9365 6.9185 3.4261 NaN NaN NaN
> 8 Cs -3.5598 3.4954 0.0566 NaN NaN NaN
> 9 Cs -0.0718 -6.9585 -3.5349 NaN NaN NaN
> 10 Cs 7.0576 -7.1589 -3.4767 NaN NaN NaN
> 11 Cs -0.0196 -6.8479 3.5332 NaN NaN NaN
> 12 Cs 7.0397 -6.9336 3.6180 NaN NaN NaN
> 13 Cs 3.6742 -3.6710 -0.1029 NaN NaN NaN
> 14 Cs 0.0994 0.0342 -3.5699 NaN NaN NaN
> 15 Cs 6.8825 0.0593 -3.5904 NaN NaN NaN
> 16 Cs -0.0547 7.1140 -3.5897 NaN NaN NaN
> 17 Cs 0.0689 -0.0478 3.5614 NaN NaN NaN
> 18 Cs 6.9562 7.0485 -3.4882 NaN NaN NaN
> 19 Cs -0.1435 7.0348 3.6060 NaN NaN NaN
> 20 Cs 6.9758 7.1307 3.5893 NaN NaN NaN
> 21 Cs 6.9043 -0.0477 3.4272 NaN NaN NaN
> 22 Cs 3.6171 3.7205 0.0161 NaN NaN NaN
>
> TOTAL INTEGRATED ELECTRONIC DENSITY
> IN G-SPACE = NaN
> IN R-SPACE = NaN
>
> (K+E1+L+N+X) TOTAL ENERGY = NaN A.U.
> (K) KINETIC ENERGY = NaN A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = NaN A.U.
> (S) ESELF = 7.31394181 A.U.
> (R) ESR = 0.04527471 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = NaN A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = NaN A.U.
> (X) EXCHANGE-CORRELATION ENERGY = 0.00000000 A.U.
>
> NFI EKINC TEMPP EKS ECLASSIC EHAM
> DIS TCPU
> 1 NaN NaN NaN NaN NaN
> 0.496E-01 178.56
> 2 NaN NaN NaN NaN NaN
> NaN 219.32
> 3 NaN NaN NaN NaN NaN
> NaN 219.32
> 4 NaN NaN NaN NaN NaN
> NaN 219.32
> 5 NaN NaN NaN NaN NaN
> NaN 219.32
> 6 NaN NaN NaN NaN NaN
> NaN 219.57
> 7 NaN NaN NaN NaN NaN
> NaN 219.77
> 8 NaN NaN NaN NaN NaN
> NaN 219.64
> 9 NaN NaN NaN NaN NaN
> NaN 219.67
> 10 NaN NaN NaN NaN NaN
> NaN 219.74
> 11 NaN NaN NaN NaN NaN
> NaN 219.72
>
> --0-1840122182-1115439036=:22910
> Content-Type: text/plain; name="2-Cs-geo.out"
> Content-Description: 3746626159-2-Cs-geo.out
> Content-Disposition: inline; filename="2-Cs-geo.out"
>
> PROGRAM CPMD STARTED AT: Wed May 4 10:23:16 2005
>
>
>
> ****** ****** **** **** ******
> ******* ******* ********** *******
> *** ** *** ** **** ** ** ***
> ** ** *** ** ** ** ** **
> ** ******* ** ** ** **
> *** ****** ** ** ** ***
> ******* ** ** ** *******
> ****** ** ** ** ******
>
> VERSION 3.9.1
>
> COPYRIGHT
> IBM RESEARCH DIVISION
> MPI FESTKOERPERFORSCHUNG STUTTGART
>
> The CPMD consortium
> WWW: http://www.cpmd.org
> Mailinglist: cpmd-list at cpmd.org
> E-mail: cpmd at cpmd.org
>
>
> *** Apr 30 2005 -- 11:24:59 ***
>
> THE INPUT FILE IS: 2-Cs.in
> THIS JOB RUNS ON: localhost
> THE CURRENT DIRECTORY IS:
> /home/ghatee/cpmd/work
> THE TEMPORARY DIRECTORY IS:
> /home/ghatee/cpmd/work
> THE PROCESS ID IS: 2518
>
>
> OPTIMIZATION OF IONIC POSITIONS
>
> PATH TO THE RESTART FILES: ./
> RESTART WITH OLD ORBITALS
> RESTART WITH LATEST RESTART FILE
> GRAM-SCHMIDT ORTHOGONALIZATION
> MAXIMUM NUMBER OF STEPS: 1000 STEPS
> PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
> STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
> STORE INTERMEDIATE RESULTS EVERY 1001 SELF-CONSISTENT STEPS
> NUMBER OF DISTINCT RESTART FILES: 1
> TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
> FICTITIOUS ELECTRON MASS: 400.0000
> TIME STEP FOR ELECTRONS: 1000.0000
> TIME STEP FOR IONS: 1000.0000
> CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05
> WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
> THRESHOLD FOR THE WF-HESSIAN IS 0.5000
> MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
> STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
> FULL ELECTRONIC GRADIENT IS USED
> CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 5.000000E-04
> GEOMETRY OPTIMIZATION BY GDIIS/BFGS
> SIZE OF GDIIS MATRIX: 5
> EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION)
> SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
> NUMBER OF SPLINE POINTS: 5000
>
> EXCHANGE CORRELATION FUNCTIONALS
> LDA EXCHANGE: NONE
> LDA XC THROUGH PADE APPROXIMATION
> S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
>
> *** DETSP| THE NEW SIZE OF THE PROGRAM IS 4968/ 15296 kBYTES
> ***
>
> ***************************** ATOMS ****************************
> NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
> 1 Cs -7.142129 -7.142129 -3.571064 3
> 2 Cs -7.142129 -7.142129 3.571064 3
> 3 Cs -3.571064 -3.571064 0.000000 3
> 4 Cs -7.142129 0.000000 -3.571064 3
> 5 Cs -7.142129 7.142129 -3.571064 3
> 6 Cs -7.142129 0.000000 3.571064 3
> 7 Cs -7.142129 7.142129 3.571064 3
> 8 Cs -3.571064 3.571064 0.000000 3
> 9 Cs 0.000000 -7.142129 -3.571064 3
> 10 Cs 7.142129 -7.142129 -3.571064 3
> 11 Cs 0.000000 -7.142129 3.571064 3
> 12 Cs 7.142129 -7.142129 3.571064 3
> 13 Cs 3.571064 -3.571064 0.000000 3
> 14 Cs 0.000000 0.000000 -3.571064 3
> 15 Cs 7.142129 0.000000 -3.571064 3
> 16 Cs 0.000000 7.142129 -3.571064 3
> 17 Cs 0.000000 0.000000 3.571064 3
> 18 Cs 7.142129 7.142129 -3.571064 3
> 19 Cs 0.000000 7.142129 3.571064 3
> 20 Cs 7.142129 7.142129 3.571064 3
> 21 Cs 7.142129 0.000000 3.571064 3
> 22 Cs 3.571064 3.571064 0.000000 3
> ****************************************************************
>
> NUMBER OF STATES: 11
> NUMBER OF ELECTRONS: 22.00000
> CHARGE: 0.00000
> ELECTRON TEMPERATURE(KELVIN): 0.00000
> OCCUPATION
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
>
> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> > CESIUM LDA-PSEUDOPOTENTIAL (GOEDECKER TYPE) >
> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
>
> ****************************************************************
> * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
> * Cs 132.9050 1.2000 NO GOEDECKER S NONLOCAL *
> * P NONLOCAL *
> * D NONLOCAL *
> * F LOCAL *
> ****************************************************************
>
>
> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
> NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
> 0 12125 97317 48 806 3230 5 1
> 1 12126 97263 48 803 3231 6 1
> G=0 COMPONENT ON PROCESSOR : 1
> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
>
> *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 8704/ 18152 kBYTES
> ***
>
> OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
> NUMBER OF CPUS PER TASK 1
> OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
>
> *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 12136/ 21576 kBYTES
> ***
>
> ************************** SUPERCELL ***************************
> SYMMETRY: SIMPLE CUBIC
> LATTICE CONSTANT(a.u.): 17.00753
> CELL DIMENSION: 17.0075 1.0000 1.0000 0.0000 0.0000 0.0000
> VOLUME(OMEGA IN BOHR^3): 4919.53478
> LATTICE VECTOR A1(BOHR): 17.0075 0.0000 0.0000
> LATTICE VECTOR A2(BOHR): 0.0000 17.0075 0.0000
> LATTICE VECTOR A3(BOHR): 0.0000 0.0000 17.0075
> RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0588 0.0000 0.0000
> RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0588 0.0000
> RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0588
> REAL SPACE MESH: 96 96 96
> WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
> DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
> NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 24251
> NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 194580
> ****************************************************************
>
> *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 23208/ 33380 kBYTES
> ***
> *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 37632/ 47788 kBYTES
> ***
>
> GENERATE ATOMIC BASIS SET
> Cs SLATER ORBITALS
> 6S ALPHA= 0.5238 OCCUPATION= 1.00
>
>
> INITIALIZATION TIME: 0.65 SECONDS
>
> *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 39392/ 66516 kBYTES
> ***
>
> RESTART INFORMATION READ ON FILE ./RESTART.1
> *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 41972/ 86624 kBYTES
> ***
>
> ****************************************************************
> * ATOMIC COORDINATES *
> ****************************************************************
> 1 Cs -7.142129 -7.142129 -3.571064
> 2 Cs -7.142129 -7.142129 3.571064
> 3 Cs -3.571064 -3.571064 0.000000
> 4 Cs -7.142129 0.000000 -3.571064
> 5 Cs -7.142129 7.142129 -3.571064
> 6 Cs -7.142129 0.000000 3.571064
> 7 Cs -7.142129 7.142129 3.571064
> 8 Cs -3.571064 3.571064 0.000000
> 9 Cs 0.000000 -7.142129 -3.571064
> 10 Cs 7.142129 -7.142129 -3.571064
> 11 Cs 0.000000 -7.142129 3.571064
> 12 Cs 7.142129 -7.142129 3.571064
> 13 Cs 3.571064 -3.571064 0.000000
> 14 Cs 0.000000 0.000000 -3.571064
> 15 Cs 7.142129 0.000000 -3.571064
> 16 Cs 0.000000 7.142129 -3.571064
> 17 Cs 0.000000 0.000000 3.571064
> 18 Cs 7.142129 7.142129 -3.571064
> 19 Cs 0.000000 7.142129 3.571064
> 20 Cs 7.142129 7.142129 3.571064
> 21 Cs 7.142129 0.000000 3.571064
> 22 Cs 3.571064 3.571064 0.000000
> ****************************************************************
>
>
> DEGREES OF FREEDOM FOR SYSTEM: 63
>
> INITIALIZE EMPIRICAL HESSIAN
> <<<<< ASSUMED BONDS >>>>>
> 2 <--> 1 3 <--> 1 3 <--> 2 4 <--> 1 4 <--> 2
> 4 <--> 3 5 <--> 1 5 <--> 2 5 <--> 3 5 <--> 4
> 6 <--> 1 6 <--> 2 6 <--> 3 6 <--> 4 6 <--> 5
> 7 <--> 1 7 <--> 2 7 <--> 3 7 <--> 4 7 <--> 5
> 7 <--> 6 8 <--> 1 8 <--> 2 8 <--> 3 8 <--> 4
> 8 <--> 5 8 <--> 6 8 <--> 7 9 <--> 1 9 <--> 2
> 9 <--> 3 9 <--> 4 9 <--> 5 9 <--> 7 9 <--> 8
> 10 <--> 1 10 <--> 2 10 <--> 3 10 <--> 4 10 <--> 5
> 10 <--> 6 10 <--> 7 10 <--> 8 10 <--> 9 11 <--> 1
> 11 <--> 2 11 <--> 3 11 <--> 5 11 <--> 6 11 <--> 7
> 11 <--> 8 11 <--> 9 11 <--> 10 12 <--> 1 12 <--> 2
> 12 <--> 3 12 <--> 4 12 <--> 5 12 <--> 6 12 <--> 7
> 12 <--> 8 12 <--> 9 12 <--> 10 12 <--> 11 13 <--> 1
> 13 <--> 2 13 <--> 3 13 <--> 4 13 <--> 5 13 <--> 6
> 13 <--> 7 13 <--> 8 13 <--> 9 13 <--> 10 13 <--> 11
> 13 <--> 12 14 <--> 1 14 <--> 3 14 <--> 4 14 <--> 5
> 14 <--> 6 14 <--> 8 14 <--> 9 14 <--> 10 14 <--> 11
> 14 <--> 13 15 <--> 1 15 <--> 2 15 <--> 3 15 <--> 4
> 15 <--> 5 15 <--> 6 15 <--> 7 15 <--> 8 15 <--> 9
> 15 <--> 10 15 <--> 12 15 <--> 13 15 <--> 14 16 <--> 1
> 16 <--> 2 16 <--> 3 16 <--> 4 16 <--> 5 16 <--> 7
> 16 <--> 8 16 <--> 9 16 <--> 10 16 <--> 11 16 <--> 12
> 16 <--> 13 16 <--> 14 16 <--> 15 17 <--> 2 17 <--> 3
> 17 <--> 4 17 <--> 6 17 <--> 7 17 <--> 8 17 <--> 9
> 17 <--> 11 17 <--> 12 17 <--> 13 17 <--> 14 17 <--> 15
> 17 <--> 16 18 <--> 1 18 <--> 2 18 <--> 3 18 <--> 4
> 18 <--> 5 18 <--> 6 18 <--> 7 18 <--> 8 18 <--> 9
> 18 <--> 10 18 <--> 11 18 <--> 12 18 <--> 13 18 <--> 14
> 18 <--> 15 18 <--> 16 19 <--> 1 19 <--> 2 19 <--> 3
> 19 <--> 5 19 <--> 6 19 <--> 7 19 <--> 8 19 <--> 9
> 19 <--> 10 19 <--> 11 19 <--> 12 19 <--> 13 19 <--> 14
> 19 <--> 16 19 <--> 17 19 <--> 18 20 <--> 1 20 <--> 2
> 20 <--> 3 20 <--> 4 20 <--> 5 20 <--> 6 20 <--> 7
> 20 <--> 8 20 <--> 9 20 <--> 10 20 <--> 11 20 <--> 12
> 20 <--> 13 20 <--> 15 20 <--> 16 20 <--> 17 20 <--> 18
> 20 <--> 19 21 <--> 1 21 <--> 2 21 <--> 3 21 <--> 4
> 21 <--> 5 21 <--> 6 21 <--> 7 21 <--> 8 21 <--> 10
> 21 <--> 11 21 <--> 12 21 <--> 13 21 <--> 14 21 <--> 15
> 21 <--> 17 21 <--> 18 21 <--> 19 21 <--> 20 22 <--> 1
> 22 <--> 2 22 <--> 3 22 <--> 4 22 <--> 5 22 <--> 6
> 22 <--> 7 22 <--> 8 22 <--> 9 22 <--> 10 22 <--> 11
> 22 <--> 12 22 <--> 13 22 <--> 14 22 <--> 15 22 <--> 16
> 22 <--> 17 22 <--> 18 22 <--> 19 22 <--> 20 22 <--> 21
>
> TOTAL NUMBER OF MOLECULAR STRUCTURES: 1
>
> ****************************************************************
> * ATOMIC COORDINATES *
> ****************************************************************
> 1 Cs -7.142129 -7.142129 -3.571064
> 2 Cs -7.142129 -7.142129 3.571064
> 3 Cs -3.571064 -3.571064 0.000000
> 4 Cs -7.142129 0.000000 -3.571064
> 5 Cs -7.142129 7.142129 -3.571064
> 6 Cs -7.142129 0.000000 3.571064
> 7 Cs -7.142129 7.142129 3.571064
> 8 Cs -3.571064 3.571064 0.000000
> 9 Cs 0.000000 -7.142129 -3.571064
> 10 Cs 7.142129 -7.142129 -3.571064
> 11 Cs 0.000000 -7.142129 3.571064
> 12 Cs 7.142129 -7.142129 3.571064
> 13 Cs 3.571064 -3.571064 0.000000
> 14 Cs 0.000000 0.000000 -3.571064
> 15 Cs 7.142129 0.000000 -3.571064
> 16 Cs 0.000000 7.142129 -3.571064
> 17 Cs 0.000000 0.000000 3.571064
> 18 Cs 7.142129 7.142129 -3.571064
> 19 Cs 0.000000 7.142129 3.571064
> 20 Cs 7.142129 7.142129 3.571064
> 21 Cs 7.142129 0.000000 3.571064
> 22 Cs 3.571064 3.571064 0.000000
> ****************************************************************
>
> CPU TIME FOR INITIALIZATION 0.71 SECONDS
>
>
> ================================================================
> = GEOMETRY OPTIMIZATION =
> ================================================================
> NFI GEMAX CNORM ETOT DETOT TCPU
> EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
> 1 1.082E-04 2.707E-06 -4.397336 -4.397E+00 1.72
> 2 1.135E-04 2.753E-06 -4.397338 -2.251E-06 1.75
> 3 1.167E-04 2.749E-06 -4.397338 -5.031E-07 1.77
> 4 1.060E-04 2.648E-06 -4.397334 4.906E-06 1.77
> 5 1.005E-04 2.563E-06 -4.397332 2.028E-06 1.80
> 6 1.040E-04 2.498E-06 -4.397332 -9.119E-07 1.81
> 7 1.039E-04 2.493E-06 -4.397335 -2.641E-06 1.82
> 8 1.051E-04 2.469E-06 -4.397336 -1.160E-06 1.84
> 9 1.051E-04 2.469E-06 -4.397336 1.809E-08 1.86
> 10 1.051E-04 2.469E-06 -4.397336 -7.363E-09 1.89
> 11 1.051E-04 2.469E-06 -4.397336 3.379E-10 1.88
> 12 1.062E-04 2.460E-06 -4.397337 -6.845E-07 1.87
> 13 1.060E-04 2.458E-06 -4.397336 5.018E-07 1.89
> ODIIS| Insufficient progress; reset!
> 14 1.051E-04 2.472E-06 -4.397336 8.744E-07 1.75
> 15 1.080E-04 2.459E-06 -4.397337 -1.860E-06 1.75
> 16 1.086E-04 2.451E-06 -4.397338 -6.045E-07 1.78
> 17 1.060E-04 2.439E-06 -4.397336 2.347E-06 1.78
> 18 1.007E-04 2.447E-06 -4.397331 4.957E-06 1.78
> 19 9.967E-05 2.411E-06 -4.397329 1.906E-06 1.80
> 20 1.028E-04 2.382E-06 -4.397330 -1.046E-06 1.83
> 21 1.071E-04 2.430E-06 -4.397332 -2.613E-06 1.84
> 22 1.068E-04 2.437E-06 -4.397332 4.667E-08 1.85
> 23 1.078E-04 2.427E-06 -4.397333 -2.249E-07 1.87
> 24 1.081E-04 2.436E-06 -4.397332 2.769E-07 1.86
> ODIIS| Insufficient progress; reset!
> 25 1.166E-04 3.352E-06 -4.397337 -4.917E-06 1.72
> 26 1.198E-04 2.574E-06 -4.397339 -2.154E-06 1.74
> 27 1.228E-04 2.586E-06 -4.397341 -1.096E-06 1.76
> 28 1.227E-04 2.585E-06 -4.397340 4.601E-08 1.78
> 29 1.256E-04 2.644E-06 -4.397341 -7.891E-07 1.80
> 30 1.256E-04 2.644E-06 -4.397341 -5.409E-10 1.81
> 31 1.256E-04 2.644E-06 -4.397341 -5.320E-09 1.81
> 32 1.255E-04 2.645E-06 -4.397341 2.576E-08 1.82
> 33 1.258E-04 2.672E-06 -4.397341 -6.243E-08 1.85
> 34 1.257E-04 2.663E-06 -4.397341 3.138E-09 1.86
> 35 1.257E-04 2.663E-06 -4.397341 1.228E-11 1.86
> ODIIS| Insufficient progress; reset!
> 36 1.307E-04 2.763E-06 -4.397343 -1.905E-06 1.73
> 37 1.350E-04 2.872E-06 -4.397346 -2.374E-06 1.74
> 38 1.354E-04 2.874E-06 -4.397346 -1.333E-07 1.76
> 39 1.281E-04 2.881E-06 -4.397343 2.791E-06 1.77
> 40 1.173E-04 2.999E-06 -4.397339 4.044E-06 1.79
> 41 1.160E-04 2.703E-06 -4.397339 -1.230E-07 1.80
> 42 1.173E-04 2.483E-06 -4.397340 -1.234E-06 1.81
> 43 1.187E-04 2.460E-06 -4.397341 -7.304E-07 1.83
> 44 1.177E-04 2.455E-06 -4.397339 1.788E-06 1.85
> 45 1.063E-04 5.372E-06 -4.397303 3.651E-05 1.85
> 46 1.041E-04 5.135E-06 -4.397302 8.634E-07 1.86
> 47 9.384E-05 2.394E-06 -4.397323 -2.074E-05 1.86
> 48 9.015E-05 2.482E-06 -4.397319 3.710E-06 1.85
> 49 9.042E-05 2.234E-06 -4.397321 -1.993E-06 1.86
> 50 9.693E-05 2.716E-06 -4.397323 -1.697E-06 1.86
> 51 9.956E-05 2.332E-06 -4.397323 -5.193E-07 1.86
> 52 1.039E-04 2.274E-06 -4.397324 -7.338E-07 1.86
> ODIIS| Insufficient progress; reset!
> 53 1.014E-04 2.225E-06 -4.397322 1.921E-06 1.72
> 54 1.086E-04 2.252E-06 -4.397323 -1.486E-06 1.74
> 55 1.099E-04 2.228E-06 -4.397324 -3.732E-07 1.75
> 56 9.080E-05 2.173E-06 -4.397320 3.824E-06 1.77
> 57 8.451E-05 2.128E-06 -4.397319 7.605E-07 1.80
> 58 9.203E-05 2.104E-06 -4.397321 -2.285E-06 1.80
> 59 9.407E-05 2.887E-06 -4.397310 1.095E-05 1.82
> 60 1.006E-04 2.875E-06 -4.397314 -3.789E-06 1.84
> 61 1.160E-04 2.152E-06 -4.397330 -1.571E-05 1.85
> 62 1.183E-04 2.107E-06 -4.397331 -6.177E-07 1.86
> 63 1.037E-04 3.232E-06 -4.397332 -9.504E-07 1.85
> ODIIS| Insufficient progress; reset!
> 64 7.498E-04 7.059E-05 -4.397103 2.287E-04 1.73
> 65 8.087E-04 1.370E-05 -4.397276 -1.731E-04 1.75
> 66 9.014E-04 1.450E-05 -4.397328 -5.247E-05 1.76
> 67 9.060E-04 1.451E-05 -4.397331 -2.828E-06 1.76
> 68 6.773E-04 1.464E-05 -4.397230 1.010E-04 1.78
> 69 4.703E-04 2.722E-05 -4.397055 1.752E-04 1.81
> 70 4.889E-04 2.949E-05 -4.397044 1.062E-05 1.81
> 71 4.304E-04 2.167E-05 -4.397197 -1.525E-04 1.83
> 72 3.407E-04 8.405E-06 -4.397173 2.370E-05 1.84
> 73 3.487E-04 8.124E-06 -4.397183 -9.921E-06 1.85
> 74 3.210E-04 8.074E-06 -4.397175 7.813E-06 1.85
> 75 3.311E-04 8.457E-06 -4.397160 1.550E-05 1.87
> 76 3.666E-04 1.104E-05 -4.397154 6.027E-06 1.87
> 77 3.923E-04 8.611E-06 -4.397160 -5.710E-06 1.86
> 78 5.411E-04 6.557E-06 -4.397196 -3.651E-05 1.87
> 79 6.186E-04 6.272E-06 -4.397208 -1.188E-05 1.86
> 80 6.223E-04 6.247E-06 -4.397208 -5.735E-07 1.87
> 81 6.832E-04 6.755E-06 -4.397214 -5.163E-06 1.85
> 82 6.648E-04 6.380E-06 -4.397212 1.441E-06 1.86
> 83 6.418E-04 6.321E-06 -4.397210 2.058E-06 1.86
> 84 4.369E-04 1.353E-05 -4.397197 1.282E-05 1.86
> ODIIS| Insufficient progress; reset!
> 85 3.070E-04 1.795E-05 -4.397188 8.897E-06 1.73
> 86 2.828E-04 8.026E-06 -4.397212 -2.358E-05 1.74
> 87 3.298E-04 7.679E-06 -4.397221 -9.103E-06 1.76
> 88 3.559E-04 7.728E-06 -4.397230 -8.857E-06 1.78
> 89 3.349E-04 6.731E-06 -4.397196 3.444E-05 1.80
> 90 2.529E-04 6.020E-06 -4.397179 1.674E-05 1.80
> 91 2.798E-04 5.641E-06 -4.397185 -6.673E-06 1.82
> 92 3.098E-04 5.557E-06 -4.397207 -2.115E-05 1.82
> 93 3.706E-04 5.380E-06 -4.397217 -1.089E-05 1.84
> 94 4.072E-04 5.339E-06 -4.397224 -6.283E-06 1.87
> 95 3.991E-04 5.330E-06 -4.397223 1.052E-06 1.87
> 96 4.088E-04 5.365E-06 -4.397223 -1.479E-07 1.86
> 97 4.161E-04 5.412E-06 -4.397225 -2.130E-06 1.85
> 98 3.592E-04 7.547E-06 -4.397233 -7.833E-06 1.86
> ODIIS| Insufficient progress; reset!
> 99 3.350E-04 8.136E-06 -4.397242 -9.297E-06 1.73
> 100 3.832E-04 4.794E-06 -4.397250 -8.344E-06 1.75
> 101 4.146E-04 4.779E-06 -4.397255 -4.280E-06 1.75
> 102 4.469E-04 4.743E-06 -4.397259 -4.112E-06 1.78
> 103 3.843E-04 4.688E-06 -4.397252 6.742E-06 1.77
> 104 2.728E-04 4.666E-06 -4.397243 9.121E-06 1.79
> 105 2.476E-04 4.508E-06 -4.397244 -1.243E-06 1.82
> 106 2.662E-04 4.448E-06 -4.397256 -1.185E-05 1.83
> 107 2.999E-04 4.450E-06 -4.397276 -1.984E-05 1.85
> 108 3.092E-04 4.245E-06 -4.397282 -6.316E-06 1.85
> 109 3.130E-04 4.234E-06 -4.397284 -1.368E-06 1.84
> 110 3.006E-04 4.296E-06 -4.397283 1.074E-06 1.87
> 111 1.445E-03 1.952E-04 -4.396188 1.095E-03 1.87
> ODIIS| Insufficient progress; reset!
> 112 2.869E-03 3.515E-04 -4.392723 3.465E-03 1.72
> 113 3.202E-03 6.001E-05 -4.397194 -4.471E-03 1.76
> 114 3.292E-03 6.052E-05 -4.397871 -6.780E-04 1.76
> 115 3.339E-03 5.590E-05 -4.398450 -5.785E-04 1.77
> 116 3.286E-03 5.385E-05 -4.398057 3.931E-04 1.79
> 117 3.049E-03 4.340E-05 -4.396417 1.640E-03 1.80
> 118 3.231E-03 3.550E-05 -4.395842 5.746E-04 1.81
> 119 3.547E-03 2.850E-05 -4.395909 -6.676E-05 1.83
> 120 4.060E-03 2.707E-05 -4.396177 -2.684E-04 1.85
> 121 4.341E-03 2.733E-05 -4.396282 -1.052E-04 1.87
> 122 3.834E-03 2.657E-05 -4.396091 1.914E-04 1.85
> 123 2.429E-03 2.816E-05 -4.395730 3.606E-04 1.86
> 124 2.154E-03 2.257E-05 -4.395750 -1.927E-05 1.86
> 125 2.195E-03 2.105E-05 -4.395991 -2.417E-04 1.87
> 126 2.249E-03 1.872E-05 -4.396090 -9.834E-05 1.88
> 127 2.385E-03 1.756E-05 -4.396176 -8.653E-05 1.85
> 128 2.576E-03 1.714E-05 -4.396282 -1.060E-04 1.87
> 129 2.593E-03 1.711E-05 -4.396287 -4.879E-06 1.85
> 130 2.589E-03 1.711E-05 -4.396287 3.345E-07 1.87
> 131 2.574E-03 1.715E-05 -4.396285 1.627E-06 1.86
> 132 2.584E-03 1.713E-05 -4.396281 4.120E-06 1.86
> 133 2.707E-03 1.726E-05 -4.396308 -2.673E-05 1.86
> 134 2.717E-03 1.760E-05 -4.396310 -2.250E-06 1.85
> 135 2.338E-03 1.958E-05 -4.396243 6.648E-05 1.86
> ODIIS| Insufficient progress; reset!
> 136 4.292E-03 3.869E-05 -4.396592 -3.487E-04 1.73
> 137 4.945E-03 2.175E-05 -4.396770 -1.778E-04 1.74
> 138 5.175E-03 2.180E-05 -4.396851 -8.147E-05 1.76
> 139 5.032E-03 2.155E-05 -4.396814 3.693E-05 1.78
> 140 1.422E-03 4.359E-05 -4.395986 8.288E-04 1.79
> 141 4.044E-03 6.671E-05 -4.396063 -7.715E-05 1.80
> 142 7.299E-03 6.720E-05 -4.397309 -1.246E-03 1.82
> 143 2.616E-03 1.783E-05 -4.396499 8.101E-04 1.83
> 144 2.638E-03 1.741E-05 -4.396516 -1.673E-05 1.85
> 145 2.384E-03 1.944E-05 -4.396390 1.251E-04 1.85
> 146 9.170E-04 5.628E-05 -4.395585 8.055E-04 1.87
> 147 9.017E-04 5.782E-05 -4.395585 3.255E-07 1.86
> 148 1.412E-03 1.886E-05 -4.396209 -6.248E-04 1.86
> 149 7.890E-04 2.057E-05 -4.396048 1.610E-04 1.85
> 150 6.795E-04 1.958E-05 -4.396161 -1.126E-04 1.86
> 151 9.232E-04 1.578E-05 -4.396351 -1.901E-04 1.86
> 152 6.142E-04 1.722E-05 -4.396600 -2.488E-04 1.87
> 153 7.446E-04 1.559E-05 -4.396607 -7.546E-06 1.86
> 154 1.502E-02 9.554E-04 -4.363717 3.289E-02 1.87
> ODIIS| Insufficient progress; reset!
> 155 7.579E-04 1.387E-05 -4.396619 -3.290E-02 1.73
> 156 8.273E-04 1.442E-05 -4.396679 -6.012E-05 1.75
> 157 7.065E-04 1.385E-05 -4.396588 9.092E-05 1.75
> 158 5.536E-04 1.276E-05 -4.396474 1.142E-04 1.78
> 159 5.840E-04 1.229E-05 -4.396511 -3.709E-05 1.79
> 160 1.309E-03 3.562E-05 -4.397190 -6.796E-04 1.80
> 161 1.752E-03 4.095E-05 -4.397374 -1.836E-04 1.82
> 162 9.514E-04 2.251E-05 -4.396689 6.848E-04 1.83
> 163 1.124E-03 1.291E-05 -4.396934 -2.452E-04 1.85
> 164 1.013E-03 1.321E-05 -4.396919 1.531E-05 1.86
> 165 7.590E-04 1.734E-05 -4.396999 -7.939E-05 1.85
> 166 7.198E-04 1.482E-05 -4.397043 -4.433E-05 1.86
> ODIIS| Insufficient progress; reset!
> 167 7.851E-04 8.602E-06 -4.397147 -1.045E-04 1.72
> 168 1.024E-03 7.996E-06 -4.397167 -1.944E-05 1.75
> 169 9.874E-04 7.660E-06 -4.397176 -8.734E-06 1.77
> 170 9.690E-04 7.652E-06 -4.397172 3.702E-06 1.76
> 171 1.120E-03 8.086E-06 -4.397195 -2.338E-05 1.79
> 172 1.102E-03 7.994E-06 -4.397193 2.523E-06 1.80
> 173 1.066E-03 8.027E-06 -4.397189 4.026E-06 1.82
> 174 1.191E-03 9.474E-06 -4.397202 -1.303E-05 1.83
> 175 1.151E-03 9.318E-06 -4.397198 3.411E-06 1.85
> 176 8.810E-04 8.530E-06 -4.397176 2.266E-05 1.85
> 177 7.371E-04 8.756E-06 -4.397172 3.467E-06 1.87
> 178 7.838E-04 8.377E-06 -4.397185 -1.233E-05 1.87
> 179 7.372E-04 8.607E-06 -4.397176 8.721E-06 1.85
> 180 3.844E-04 1.126E-05 -4.397112 6.367E-05 1.86
> 181 2.982E-04 1.773E-05 -4.397018 9.430E-05 1.87
> 182 5.839E-04 7.380E-06 -4.397149 -1.308E-04 1.86
> 183 2.876E-04 7.461E-06 -4.397121 2.799E-05 1.86
> 184 2.833E-04 6.783E-06 -4.397131 -1.080E-05 1.86
> 185 2.858E-04 6.517E-06 -4.397155 -2.359E-05 1.86
> 186 2.776E-04 7.539E-06 -4.397197 -4.213E-05 1.86
> 187 2.639E-04 6.954E-06 -4.397193 4.388E-06 1.86
> 188 2.930E-04 7.972E-06 -4.397195 -2.008E-06 1.87
> 189 2.778E-04 6.392E-06 -4.397160 3.456E-05 1.86
> 190 2.803E-04 6.364E-06 -4.397163 -2.357E-06 1.86
> 191 2.998E-04 6.307E-06 -4.397168 -5.417E-06 1.87
> 192 2.997E-04 6.316E-06 -4.397168 4.502E-07 1.86
> 193 3.035E-04 6.322E-06 -4.397169 -1.092E-06 1.86
> ODIIS| Insufficient progress; reset!
> 194 3.017E-04 6.328E-06 -4.397168 5.355E-07 1.73
> 195 3.849E-04 6.395E-06 -4.397181 -1.277E-05 1.74
> 196 3.750E-04 6.383E-06 -4.397177 3.799E-06 1.76
> 197 2.586E-04 6.221E-06 -4.397155 2.170E-05 1.77
> 198 2.684E-04 6.094E-06 -4.397151 4.443E-06 1.79
> 199 2.555E-04 5.968E-06 -4.397159 -8.070E-06 1.81
> 200 2.554E-04 6.022E-06 -4.397210 -5.067E-05 1.82
> 201 2.502E-04 5.855E-06 -4.397239 -2.899E-05 1.83
> 202 2.582E-04 5.711E-06 -4.397250 -1.115E-05 1.85
> 203 2.499E-04 5.754E-06 -4.397247 2.727E-06 1.85
> 204 2.412E-04 1.141E-05 -4.397258 -1.082E-05 1.86
> 205 2.587E-04 1.650E-05 -4.397288 -3.011E-05 1.86
> 206 2.475E-04 1.282E-05 -4.397286 1.545E-06 1.86
> 207 2.256E-04 5.903E-06 -4.397289 -2.886E-06 1.85
> 208 2.047E-04 4.897E-06 -4.397297 -7.274E-06 1.87
> 209 1.963E-04 4.943E-06 -4.397295 1.683E-06 1.87
> 210 1.979E-04 5.125E-06 -4.397287 8.331E-06 1.85
> 211 2.336E-04 4.974E-06 -4.397282 5.130E-06 1.86
> 212 1.842E-04 4.623E-06 -4.397276 5.417E-06 1.86
> 213 1.709E-04 4.264E-06 -4.397271 5.366E-06 1.87
> 214 1.611E-04 4.058E-06 -4.397273 -2.631E-06 1.86
> 215 1.649E-04 4.030E-06 -4.397277 -3.744E-06 1.86
> 216 1.728E-04 4.034E-06 -4.397282 -4.583E-06 1.87
> 217 1.769E-04 4.032E-06 -4.397282 -2.752E-07 1.86
> 218 1.751E-04 4.016E-06 -4.397281 1.149E-06 1.86
> 219 1.543E-04 4.286E-06 -4.397276 4.785E-06 1.86
> 220 1.613E-04 4.124E-06 -4.397275 1.209E-06 1.87
> 221 1.613E-04 4.099E-06 -4.397274 4.793E-07 1.87
> 222 1.679E-04 4.102E-06 -4.397277 -2.180E-06 1.86
> ODIIS| Insufficient progress; reset!
> 223 1.749E-04 4.363E-06 -4.397280 -3.644E-06 1.73
> 224 1.681E-04 4.006E-06 -4.397285 -5.041E-06 1.75
> 225 1.745E-04 4.010E-06 -4.397286 -7.723E-07 1.76
> 226 1.503E-04 4.662E-06 -4.397268 1.756E-05 1.77
> 227 1.495E-04 6.351E-06 -4.397250 1.853E-05 1.80
> 228 7.763E-03 2.410E-04 -4.396801 4.488E-04 1.79
> 229 1.407E-04 3.770E-06 -4.397272 -4.713E-04 1.83
> 230 1.394E-04 3.840E-06 -4.397274 -1.574E-06 1.83
> 231 1.401E-04 3.783E-06 -4.397285 -1.145E-05 1.85
> 232 1.364E-04 3.717E-06 -4.397295 -9.438E-06 1.87
> 233 1.380E-04 3.850E-06 -4.397293 1.451E-06 1.87
> 234 1.223E-04 5.086E-06 -4.397295 -1.885E-06 1.87
> 235 1.310E-04 4.264E-06 -4.397306 -1.031E-05 1.85
> 236 1.457E-04 3.436E-06 -4.397315 -9.824E-06 1.86
> 237 1.452E-04 3.303E-06 -4.397319 -3.890E-06 1.86
> 238 1.371E-04 3.417E-06 -4.397317 2.276E-06 1.85
> 239 1.463E-04 3.320E-06 -4.397317 -2.784E-07 1.86
> 240 1.240E-04 3.176E-06 -4.397319 -1.627E-06 1.86
> 241 1.256E-04 2.870E-06 -4.397324 -4.543E-06 1.86
> 242 1.283E-04 2.862E-06 -4.397328 -4.086E-06 1.85
> 243 1.375E-04 2.838E-06 -4.397329 -1.496E-06 1.86
> 244 1.358E-04 2.830E-06 -4.397329 3.906E-07 1.86
> 245 1.525E-04 3.523E-06 -4.397336 -6.831E-06 1.87
> ODIIS| Insufficient progress; reset!
> 246 1.530E-04 3.709E-06 -4.397334 1.496E-06 1.73
> 247 1.672E-04 3.382E-06 -4.397337 -3.233E-06 1.75
> 248 1.800E-04 3.284E-06 -4.397339 -1.455E-06 1.76
> 249 1.528E-04 3.131E-06 -4.397335 3.683E-06 1.77
> 250 1.395E-04 2.869E-06 -4.397327 8.231E-06 1.78
> 251 1.239E-04 2.727E-06 -4.397325 2.258E-06 1.81
> 252 1.282E-04 2.712E-06 -4.397326 -9.434E-07 1.82
> 253 1.253E-04 2.709E-06 -4.397325 8.520E-07 1.83
> 254 1.174E-04 2.711E-06 -4.397321 3.560E-06 1.85
> 255 9.710E-05 2.708E-06 -4.397315 5.763E-06 1.85
> 256 9.872E-05 2.580E-06 -4.397314 1.297E-06 1.87
> 257 9.115E-05 2.583E-06 -4.397315 -5.927E-07 1.86
> 258 9.477E-05 2.520E-06 -4.397316 -1.396E-06 1.87
> 259 9.610E-05 2.487E-06 -4.397318 -1.754E-06 1.86
> 260 9.639E-05 2.487E-06 -4.397318 -5.824E-09 1.86
> 261 9.564E-05 2.512E-06 -4.397318 3.040E-08 1.86
> 262 8.745E-05 3.360E-06 -4.397320 -1.765E-06 1.86
> 263 8.709E-05 3.367E-06 -4.397319 5.571E-08 1.85
> 264 8.791E-05 2.873E-06 -4.397319 4.068E-07 1.85
> ODIIS| Insufficient progress; reset!
> 265 8.797E-05 2.899E-06 -4.397320 -9.944E-07 1.73
> 266 8.807E-05 2.498E-06 -4.397322 -1.945E-06 1.74
> 267 8.823E-05 2.502E-06 -4.397323 -6.336E-07 1.76
> 268 8.731E-05 2.451E-06 -4.397321 1.702E-06 1.78
> 269 8.434E-05 2.414E-06 -4.397317 3.623E-06 1.78
> 270 8.423E-05 2.345E-06 -4.397317 -1.465E-07 1.80
> 271 8.345E-05 2.304E-06 -4.397319 -1.462E-06 1.81
> 272 8.229E-05 2.321E-06 -4.397322 -3.562E-06 1.83
> 273 8.241E-05 2.305E-06 -4.397323 -8.019E-07 1.85
> 274 8.194E-05 2.329E-06 -4.397323 7.087E-07 1.86
> 275 8.099E-05 2.395E-06 -4.397321 1.374E-06 1.85
> ODIIS| Insufficient progress; reset!
> 276 8.033E-05 2.346E-06 -4.397321 6.441E-07 1.73
> 277 7.910E-05 2.252E-06 -4.397322 -1.607E-06 1.74
> 278 7.902E-05 2.247E-06 -4.397323 -8.039E-07 1.76
> 279 7.885E-05 2.248E-06 -4.397324 -9.611E-07 1.78
> 280 7.920E-05 2.253E-06 -4.397323 1.270E-06 1.79
> 281 8.205E-05 2.451E-06 -4.397317 5.688E-06 1.80
> 282 8.191E-05 2.415E-06 -4.397316 1.069E-06 1.81
> 283 7.843E-05 2.221E-06 -4.397320 -3.661E-06 1.84
> 284 1.863E-04 1.735E-05 -4.397221 9.896E-05 1.84
> 285 1.881E-04 1.796E-05 -4.397219 1.851E-06 1.85
> 286 9.412E-05 2.860E-06 -4.397332 -1.131E-04 1.87
> ODIIS| Insufficient progress; reset!
> 287 7.744E-05 3.606E-06 -4.397335 -2.591E-06 1.73
> 288 9.519E-05 2.236E-06 -4.397336 -1.690E-06 1.74
> 289 9.946E-05 2.251E-06 -4.397337 -7.991E-07 1.76
> 290 9.956E-05 2.251E-06 -4.397337 -5.974E-09 1.77
> 291 9.900E-05 2.250E-06 -4.397337 2.124E-08 1.78
> 292 9.912E-05 2.251E-06 -4.397337 -2.238E-08 1.81
> 293 9.723E-05 2.249E-06 -4.397337 9.071E-08 1.81
> 294 9.073E-05 2.275E-06 -4.397337 2.864E-07 1.84
> 295 8.508E-05 2.238E-06 -4.397336 1.684E-07 1.85
> 296 8.612E-05 2.175E-06 -4.397336 1.657E-07 1.86
> 297 9.053E-05 2.092E-06 -4.397336 -1.622E-07 1.87
> ODIIS| Insufficient progress; reset!
> 298 8.895E-05 2.067E-06 -4.397337 -7.553E-07 1.73
> 299 8.947E-05 2.076E-06 -4.397339 -1.331E-06 1.75
> 300 8.945E-05 2.076E-06 -4.397339 1.060E-08 1.75
> 301 8.861E-05 2.072E-06 -4.397338 2.116E-07 1.76
> 302 8.399E-05 2.106E-06 -4.397337 1.536E-06 1.79
> 303 7.782E-05 2.267E-06 -4.397333 3.324E-06 1.81
> 304 7.840E-05 2.280E-06 -4.397331 2.139E-06 1.83
> 305 8.706E-05 2.167E-06 -4.397331 3.344E-07 1.83
> 306 8.725E-05 2.163E-06 -4.397331 -3.822E-08 1.85
> 307 8.711E-05 2.166E-06 -4.397331 4.344E-08 1.87
> 308 8.718E-05 2.165E-06 -4.397331 -1.748E-08 1.86
> ODIIS| Insufficient progress; reset!
> 309 9.010E-05 2.090E-06 -4.397332 -9.901E-07 1.74
> 310 9.544E-05 2.064E-06 -4.397333 -1.237E-06 1.73
> 311 9.986E-05 1.992E-06 -4.397334 -5.728E-07 1.75
> 312 1.040E-04 2.003E-06 -4.397334 -6.136E-07 1.78
> 313 8.566E-05 1.948E-06 -4.397332 2.574E-06 1.78
> 314 8.166E-05 1.900E-06 -4.397330 2.111E-06 1.81
> 315 8.196E-05 1.834E-06 -4.397330 -6.975E-07 1.81
> 316 8.326E-05 1.862E-06 -4.397332 -1.982E-06 1.84
> 317 8.316E-05 1.925E-06 -4.397332 4.370E-08 1.85
> 318 9.229E-05 4.062E-06 -4.397333 -3.004E-07 1.86
> 319 9.213E-05 3.772E-06 -4.397333 -4.266E-07 1.87
> ODIIS| Insufficient progress; reset!
> 320 8.085E-05 3.105E-06 -4.397329 3.693E-06 1.72
> 321 8.331E-05 1.913E-06 -4.397331 -1.277E-06 1.74
> 322 8.276E-05 1.864E-06 -4.397331 -6.172E-07 1.76
> 323 8.375E-05 1.858E-06 -4.397332 -7.795E-07 1.78
> 324 8.223E-05 1.842E-06 -4.397331 8.837E-07 1.80
> 325 7.984E-05 1.828E-06 -4.397329 1.824E-06 1.80
> 326 7.628E-05 1.794E-06 -4.397329 6.952E-07 1.82
> 327 7.464E-05 1.777E-06 -4.397329 -4.585E-07 1.84
> 328 7.484E-05 1.778E-06 -4.397330 -6.547E-07 1.84
> 329 7.479E-05 1.778E-06 -4.397329 3.427E-07 1.88
> 330 9.819E-05 6.769E-06 -4.397347 -1.800E-05 1.86
> ODIIS| Insufficient progress; reset!
> 331 1.035E-04 7.085E-06 -4.397351 -3.197E-06 1.72
> 332 1.065E-04 2.672E-06 -4.397353 -2.819E-06 1.74
> 333 1.094E-04 2.565E-06 -4.397355 -1.162E-06 1.75
> 334 1.170E-04 2.586E-06 -4.397356 -9.158E-07 1.77
> 335 1.024E-04 2.505E-06 -4.397353 2.226E-06 1.79
> 336 1.018E-04 2.276E-06 -4.397348 5.271E-06 1.81
> 337 1.026E-04 2.180E-06 -4.397348 4.033E-07 1.81
> 338 1.023E-04 2.184E-06 -4.397347 1.333E-07 1.83
> 339 1.180E-04 4.662E-06 -4.397355 -7.765E-06 1.83
> 340 1.115E-04 3.136E-06 -4.397352 2.795E-06 1.87
> 341 9.843E-05 2.944E-06 -4.397346 6.257E-06 1.86
> 342 8.212E-05 2.655E-06 -4.397331 1.530E-05 1.86
> 343 7.955E-05 1.800E-06 -4.397328 3.394E-06 1.86
> 344 8.767E-05 1.381E-06 -4.397327 7.620E-07 1.86
> 345 9.032E-05 1.358E-06 -4.397327 -4.798E-08 1.86
> 346 9.274E-05 1.355E-06 -4.397327 -1.813E-07 1.86
> 347 8.701E-05 1.365E-06 -4.397326 5.363E-07 1.87
> 348 6.791E-05 1.616E-06 -4.397325 1.293E-06 1.86
> 349 6.640E-05 1.543E-06 -4.397325 -8.757E-08 1.87
> 350 6.913E-05 1.451E-06 -4.397326 -3.628E-07 1.86
> 351 7.179E-04 6.594E-05 -4.397175 1.508E-04 1.85
> ODIIS| Insufficient progress; reset!
> 352 6.149E-05 2.883E-06 -4.397321 -1.461E-04 1.73
> 353 5.352E-05 1.382E-06 -4.397322 -7.192E-07 1.74
> 354 5.261E-05 1.325E-06 -4.397322 -3.627E-07 1.75
> 355 5.122E-05 1.291E-06 -4.397323 -5.683E-07 1.77
> 356 5.188E-05 1.273E-06 -4.397323 -8.557E-07 1.78
> 357 5.417E-05 1.266E-06 -4.397325 -1.117E-06 1.80
> 358 5.422E-05 1.266E-06 -4.397325 -8.389E-09 1.81
> 359 5.286E-05 2.028E-06 -4.397324 1.178E-07 1.84
> 360 5.478E-05 1.437E-06 -4.397325 -1.504E-07 1.84
> 361 5.478E-05 1.560E-06 -4.397325 4.869E-09 1.85
> 362 5.543E-05 1.917E-06 -4.397324 7.759E-08 1.86
> ODIIS| Insufficient progress; reset!
> 363 5.547E-05 1.700E-06 -4.397325 -4.747E-08 1.73
> 364 5.974E-05 1.297E-06 -4.397325 -5.345E-07 1.73
> 365 6.005E-05 1.301E-06 -4.397325 -1.261E-07 1.77
> 366 5.356E-05 1.314E-06 -4.397324 9.303E-07 1.77
> 367 6.433E-05 1.676E-06 -4.397322 2.284E-06 1.78
> 368 6.489E-05 1.901E-06 -4.397322 4.203E-07 1.80
> 369 5.952E-05 1.234E-06 -4.397324 -2.420E-06 1.81
> 370 6.141E-05 1.230E-06 -4.397324 -1.250E-07 1.83
> 371 6.491E-05 1.225E-06 -4.397325 -5.520E-07 1.84
> 372 6.596E-05 1.225E-06 -4.397325 -2.055E-07 1.86
> 373 6.766E-05 1.648E-06 -4.397325 2.360E-07 1.87
> ODIIS| Insufficient progress; reset!
> 374 6.528E-05 1.270E-06 -4.397325 -2.107E-07 1.73
> 375 6.839E-05 1.235E-06 -4.397325 -4.784E-07 1.74
> 376 6.928E-05 1.236E-06 -4.397325 -1.464E-07 1.76
> 377 6.692E-05 1.235E-06 -4.397325 4.177E-07 1.78
> 378 5.295E-05 1.465E-06 -4.397323 2.315E-06 1.79
> 379 5.316E-05 1.437E-06 -4.397323 -4.718E-08 1.80
> 380 5.424E-05 1.907E-06 -4.397321 1.380E-06 1.82
> 381 6.135E-05 1.245E-06 -4.397324 -2.877E-06 1.82
> 382 6.118E-05 1.231E-06 -4.397324 4.607E-08 1.85
> 383 6.384E-05 1.210E-06 -4.397325 -5.069E-07 1.87
> 384 6.435E-05 1.209E-06 -4.397325 -8.367E-08 1.86
> ODIIS| Insufficient progress; reset!
> 385 6.389E-05 1.218E-06 -4.397325 5.022E-08 1.72
> 386 6.678E-05 1.205E-06 -4.397325 -4.556E-07 1.75
> 387 6.744E-05 1.206E-06 -4.397325 -1.204E-07 1.76
> 388 6.580E-05 1.204E-06 -4.397325 3.027E-07 1.77
> 389 5.910E-05 1.274E-06 -4.397324 1.093E-06 1.78
> 390 5.720E-05 1.268E-06 -4.397324 2.949E-07 1.81
> 391 5.793E-05 1.239E-06 -4.397324 -1.631E-07 1.81
> 392 6.052E-05 3.211E-06 -4.397318 6.246E-06 1.83
> 393 5.017E-05 1.889E-06 -4.397321 -3.525E-06 1.84
> 394 5.313E-05 1.593E-06 -4.397323 -1.787E-06 1.86
> 395 5.939E-05 1.393E-06 -4.397324 -1.086E-06 1.86
> ODIIS| Insufficient progress; reset!
> 396 5.695E-05 1.681E-06 -4.397323 5.860E-07 1.74
> 397 5.631E-05 1.205E-06 -4.397324 -4.973E-07 1.75
> 398 5.973E-05 1.199E-06 -4.397324 -3.110E-07 1.76
> 399 6.116E-05 1.190E-06 -4.397324 -3.193E-07 1.79
> 400 6.162E-05 1.191E-06 -4.397325 -1.013E-07 1.79
> 401 6.121E-05 1.190E-06 -4.397325 6.683E-08 1.81
> 402 6.127E-05 1.190E-06 -4.397325 -7.131E-10 1.83
> 403 6.126E-05 1.190E-06 -4.397325 2.255E-09 1.82
> 404 6.120E-05 1.192E-06 -4.397325 2.165E-08 1.84
> 405 6.121E-05 1.191E-06 -4.397325 -2.013E-09 1.87
> 406 6.121E-05 1.192E-06 -4.397325 -9.598E-09 1.87
> ODIIS| Insufficient progress; reset!
> 407 6.096E-05 1.191E-06 -4.397324 3.713E-08 1.73
> 408 6.327E-05 1.198E-06 -4.397325 -4.453E-07 1.75
> 409 6.302E-05 1.198E-06 -4.397325 4.231E-08 1.76
> 410 5.206E-05 1.321E-06 -4.397323 1.794E-06 1.76
> 411 8.094E-05 1.549E-06 -4.397328 -4.831E-06 1.79
> 412 6.639E-05 1.252E-06 -4.397325 2.513E-06 1.80
> 413 6.031E-05 1.191E-06 -4.397325 8.433E-07 1.81
> 414 6.330E-05 1.168E-06 -4.397325 -5.345E-07 1.83
> 415 6.673E-05 1.160E-06 -4.397326 -5.843E-07 1.84
> 416 6.646E-05 1.160E-06 -4.397326 4.966E-08 1.87
> 417 6.611E-05 1.180E-06 -4.397326 9.911E-08 1.86
> ODIIS| Insufficient progress; reset!
> 418 1.274E-04 8.900E-06 -4.397327 -1.267E-06 1.73
> 419 1.211E-04 2.257E-06 -4.397330 -3.295E-06 1.76
> 420 1.339E-04 2.129E-06 -4.397331 -7.364E-07 1.75
> 421 1.394E-04 1.896E-06 -4.397332 -7.857E-07 1.77
> 422 1.394E-04 1.896E-06 -4.397332 4.279E-09 1.79
> 423 1.397E-04 1.896E-06 -4.397332 -4.309E-09 1.80
> 424 1.393E-04 1.896E-06 -4.397332 7.223E-09 1.83
> 425 1.390E-04 1.895E-06 -4.397332 1.352E-08 1.82
> 426 1.456E-04 1.990E-06 -4.397332 -1.641E-07 1.83
> 427 1.442E-04 1.945E-06 -4.397332 4.381E-08 1.87
> 428 1.522E-04 2.157E-06 -4.397332 -1.891E-07 1.86
> ODIIS| Insufficient progress; reset!
> 429 1.537E-04 2.050E-06 -4.397332 -4.636E-08 1.72
> 430 1.607E-04 2.253E-06 -4.397333 -1.315E-06 1.75
> 431 1.684E-04 2.229E-06 -4.397334 -2.629E-07 1.76
> 432 1.107E-04 1.839E-06 -4.397330 3.070E-06 1.78
> 433 9.309E-05 1.620E-06 -4.397329 1.378E-06 1.78
> 434 1.013E-04 1.495E-06 -4.397329 -1.734E-07 1.81
> 435 1.033E-04 1.480E-06 -4.397330 -3.794E-07 1.81
> 436 1.032E-04 1.479E-06 -4.397330 4.298E-08 1.84
> 437 1.030E-04 1.473E-06 -4.397329 1.184E-07 1.85
> 438 9.948E-05 1.470E-06 -4.397329 5.618E-07 1.86
> 439 9.281E-05 1.502E-06 -4.397327 1.840E-06 1.87
> 440 8.316E-05 1.383E-06 -4.397326 8.140E-07 1.86
> 441 7.919E-05 1.328E-06 -4.397326 5.991E-07 1.87
> 442 7.927E-05 1.313E-06 -4.397326 3.955E-08 1.85
> 443 7.957E-05 1.311E-06 -4.397326 -1.288E-07 1.86
> 444 7.836E-05 1.307E-06 -4.397326 1.996E-07 1.86
> 445 7.529E-05 1.309E-06 -4.397325 1.433E-07 1.88
> 446 7.170E-05 1.352E-06 -4.397325 1.478E-07 1.86
> 447 7.269E-05 1.335E-06 -4.397325 -1.645E-07 1.86
> 448 7.393E-05 1.318E-06 -4.397326 -1.296E-07 1.85
> 449 7.307E-05 1.320E-06 -4.397325 1.558E-07 1.87
> ODIIS| Insufficient progress; reset!
> 450 6.950E-05 3.065E-06 -4.397323 2.551E-06 1.73
> 451 7.271E-05 1.353E-06 -4.397324 -7.016E-07 1.75
> 452 5.299E-05 1.229E-06 -4.397324 -2.856E-07 1.76
> 453 5.663E-05 1.208E-06 -4.397324 -3.505E-07 1.77
> 454 5.966E-05 1.208E-06 -4.397324 -2.030E-07 1.79
> 455 5.846E-05 1.203E-06 -4.397324 2.082E-07 1.81
> 456 5.612E-05 1.197E-06 -4.397324 3.951E-07 1.82
> 457 5.396E-05 1.177E-06 -4.397324 -4.996E-08 1.84
> 458 5.643E-05 1.150E-06 -4.397324 -5.706E-07 1.84
> 459 6.278E-05 1.146E-06 -4.397326 -1.570E-06 1.86
> 460 6.608E-05 1.119E-06 -4.397327 -6.249E-07 1.87
> 461 6.796E-05 1.108E-06 -4.397327 -1.881E-07 1.86
> ODIIS| Insufficient progress; reset!
> 462 6.731E-05 1.106E-06 -4.397327 9.156E-08 1.73
> 463 6.945E-05 1.113E-06 -4.397327 -3.800E-07 1.74
> 464 6.845E-05 1.110E-06 -4.397327 1.074E-07 1.76
> 465 6.347E-05 1.137E-06 -4.397326 1.121E-06 1.78
> 466 5.827E-05 1.144E-06 -4.397325 6.692E-07 1.79
> 467 5.536E-05 1.314E-06 -4.397324 7.131E-07 1.81
> 468 6.398E-05 1.075E-06 -4.397326 -1.672E-06 1.82
> 469 6.456E-05 1.070E-06 -4.397326 -1.764E-07 1.84
> 470 6.575E-05 1.069E-06 -4.397327 -2.001E-07 1.84
> 471 6.447E-05 1.070E-06 -4.397326 1.018E-07 1.85
> 472 6.504E-05 1.072E-06 -4.397326 -1.855E-08 1.86
> ODIIS| Insufficient progress; reset!
> 473 6.657E-05 1.117E-06 -4.397327 -4.080E-07 1.73
> 474 7.186E-05 1.076E-06 -4.397327 -3.565E-07 1.74
> 475 7.110E-05 1.071E-06 -4.397327 -1.724E-07 1.76
> 476 7.208E-05 1.071E-06 -4.397327 -9.813E-08 1.78
> 477 9.675E-05 2.140E-06 -4.397331 -3.528E-06 1.78
> 478 7.848E-05 1.174E-06 -4.397328 2.559E-06 1.81
> 479 6.967E-05 1.139E-06 -4.397327 9.378E-07 1.81
> 480 5.675E-05 1.139E-06 -4.397326 1.792E-06 1.83
> 481 5.677E-05 1.138E-06 -4.397326 -2.702E-09 1.86
> 482 5.674E-05 1.139E-06 -4.397326 3.949E-09 1.85
> 483 5.674E-05 1.139E-06 -4.397326 -5.599E-10 1.88
> 484 5.672E-05 1.139E-06 -4.397326 2.862E-09 1.86
> 485 5.810E-05 1.113E-06 -4.397326 2.231E-08 1.88
> 486 5.365E-05 1.409E-06 -4.397325 2.989E-07 1.86
> 487 6.227E-05 1.047E-06 -4.397326 -1.075E-06 1.86
> 488 6.568E-05 1.048E-06 -4.397327 -4.088E-07 1.86
> ODIIS| Insufficient progress; reset!
> 489 6.549E-05 1.048E-06 -4.397327 3.631E-08 1.73
> 490 6.730E-05 1.051E-06 -4.397327 -3.400E-07 1.75
> 491 6.681E-05 1.051E-06 -4.397327 4.659E-08 1.76
> 492 6.505E-05 1.050E-06 -4.397327 1.887E-07 1.76
> 493 6.098E-05 1.101E-06 -4.397326 1.217E-06 1.79
> 494 5.678E-05 1.087E-06 -4.397325 2.224E-07 1.79
> 495 3.957E-05 1.794E-06 -4.397323 2.674E-06 1.82
> 496 6.932E-05 1.083E-06 -4.397327 -4.388E-06 1.84
> 497 6.931E-05 1.083E-06 -4.397327 1.175E-09 1.85
> 498 6.931E-05 1.083E-06 -4.397327 -3.581E-11 1.85
> 499 6.931E-05 1.083E-06 -4.397327 -6.359E-13 1.86
> ODIIS| Insufficient progress; reset!
> 500 7.587E-05 1.537E-06 -4.397328 -6.648E-07 1.72
> 501 7.155E-05 1.079E-06 -4.397328 -3.790E-07 1.75
> 502 7.767E-05 1.058E-06 -4.397328 -1.897E-07 1.77
> 503 7.903E-05 1.057E-06 -4.397329 -2.169E-07 1.77
> 504 7.718E-05 1.055E-06 -4.397328 4.375E-07 1.80
> 505 5.973E-05 1.113E-06 -4.397327 1.684E-06 1.80
> 506 5.738E-05 1.072E-06 -4.397326 2.817E-07 1.83
> 507 5.778E-05 1.062E-06 -4.397326 -3.951E-08 1.84
> 508 5.668E-05 1.088E-06 -4.397326 1.468E-07 1.84
> 509 5.840E-05 1.054E-06 -4.397326 -2.265E-07 1.86
> 510 6.088E-05 1.034E-06 -4.397327 -3.131E-07 1.88
> 511 6.039E-05 1.034E-06 -4.397327 6.589E-08 1.86
> 512 6.385E-05 1.039E-06 -4.397327 -4.594E-07 1.86
> 513 6.085E-05 1.070E-06 -4.397327 1.504E-07 1.86
> 514 6.528E-05 1.179E-06 -4.397327 -4.226E-07 1.85
> ODIIS| Insufficient progress; reset!
> 515 6.436E-05 1.075E-06 -4.397327 2.360E-07 1.73
> 516 6.545E-05 1.040E-06 -4.397327 -3.320E-07 1.75
> 517 6.615E-05 1.040E-06 -4.397327 -4.743E-08 1.76
> 518 6.911E-05 1.124E-06 -4.397328 -5.448E-07 1.78
> 519 6.916E-05 1.126E-06 -4.397328 -5.962E-09 1.79
> 520 6.944E-05 1.132E-06 -4.397328 -2.782E-08 1.79
> 521 6.942E-05 1.132E-06 -4.397328 9.606E-10 1.83
> 522 6.956E-05 1.138E-06 -4.397328 -9.585E-10 1.83
> 523 6.953E-05 1.135E-06 -4.397328 -7.172E-10 1.84
> 524 6.952E-05 1.135E-06 -4.397328 2.168E-11 1.86
> 525 6.953E-05 1.135E-06 -4.397328 -1.178E-10 1.87
> ODIIS| Insufficient progress; reset!
> 526 6.945E-05 1.136E-06 -4.397328 6.656E-10 1.73
> 527 7.606E-05 1.185E-06 -4.397328 -3.619E-07 1.75
> 528 7.610E-05 1.127E-06 -4.397329 -1.208E-07 1.75
> 529 7.189E-05 1.053E-06 -4.397328 8.621E-07 1.77
> 530 6.170E-05 1.017E-06 -4.397327 4.748E-07 1.79
> 531 6.444E-05 1.006E-06 -4.397327 -1.176E-07 1.81
> 532 6.563E-05 1.004E-06 -4.397327 -1.254E-07 1.81
> 533 6.487E-05 1.004E-06 -4.397327 1.289E-07 1.83
> 534 6.701E-05 1.007E-06 -4.397328 -1.948E-07 1.85
> 535 6.561E-05 1.007E-06 -4.397327 2.791E-07 1.87
> 536 4.504E-05 1.303E-06 -4.397324 2.982E-06 1.85
> 537 4.289E-05 1.203E-06 -4.397324 4.054E-07 1.86
> 538 5.033E-05 1.026E-06 -4.397326 -2.103E-06 1.86
> 539 4.168E-05 9.778E-07 -4.397325 8.247E-07 1.87
> 540 4.073E-05 9.768E-07 -4.397325 1.783E-07 1.87
> 541 3.995E-05 1.039E-06 -4.397326 -5.750E-07 1.86
> 542 3.853E-05 1.196E-06 -4.397326 -2.452E-07 1.87
> 543 3.918E-05 1.138E-06 -4.397326 -1.512E-07 1.86
> 544 3.811E-05 9.681E-07 -4.397326 2.853E-07 1.86
> 545 3.871E-05 9.352E-07 -4.397326 -3.944E-07 1.86
> 546 3.841E-05 9.579E-07 -4.397326 1.277E-07 1.86
> 547 3.858E-05 9.318E-07 -4.397326 5.906E-08 1.87
> 548 3.840E-05 9.322E-07 -4.397326 9.180E-08 1.88
> 549 3.845E-05 9.323E-07 -4.397326 -6.039E-08 1.85
> ODIIS| Insufficient progress; reset!
> 550 3.875E-05 9.329E-07 -4.397326 -1.170E-08 1.74
> 551 4.001E-05 9.423E-07 -4.397326 -2.674E-07 1.74
> 552 3.990E-05 9.423E-07 -4.397326 1.013E-08 1.76
> 553 3.987E-05 9.298E-07 -4.397326 1.732E-07 1.77
> 554 3.970E-05 9.150E-07 -4.397326 3.766E-07 1.79
> 555 3.919E-05 8.962E-07 -4.397325 6.860E-08 1.80
> 556 3.878E-05 8.799E-07 -4.397326 -1.240E-07 1.82
> 557 3.967E-05 8.721E-07 -4.397326 -3.294E-07 1.84
> 558 4.721E-05 8.686E-07 -4.397326 -3.785E-07 1.85
> 559 5.062E-05 8.686E-07 -4.397327 -2.020E-07 1.87
> 560 4.839E-05 8.702E-07 -4.397326 7.251E-08 1.87
> ODIIS| Insufficient progress; reset!
> 561 8.404E-05 2.318E-06 -4.397326 2.591E-07 1.72
> 562 8.731E-05 1.131E-06 -4.397327 -4.322E-07 1.74
> 563 9.767E-05 1.020E-06 -4.397327 -1.792E-07 1.76
> 564 1.052E-04 1.029E-06 -4.397327 -1.959E-07 1.77
> 565 9.427E-05 1.009E-06 -4.397327 2.651E-07 1.79
> 566 4.672E-05 9.993E-07 -4.397326 8.020E-07 1.80
> 567 3.972E-05 9.418E-07 -4.397326 5.713E-08 1.82
> 568 3.931E-05 9.060E-07 -4.397326 -1.466E-07 1.82
> 569 3.863E-05 9.177E-07 -4.397327 -5.594E-07 1.86
> 570 3.867E-05 9.165E-07 -4.397327 -7.572E-09 1.86
> 571 3.874E-05 9.165E-07 -4.397327 -4.169E-09 1.87
> 572 3.865E-05 9.143E-07 -4.397327 1.248E-08 1.87
> 573 3.891E-05 8.988E-07 -4.397326 1.511E-07 1.86
> 574 3.864E-05 9.009E-07 -4.397326 9.901E-08 1.87
> 575 4.014E-05 1.270E-06 -4.397327 -8.102E-07 1.86
> 576 4.020E-05 1.370E-06 -4.397327 1.266E-07 1.87
> ODIIS| Insufficient progress; reset!
> 577 3.792E-05 9.046E-07 -4.397326 9.562E-07 1.74
> 578 3.870E-05 8.961E-07 -4.397326 -2.408E-07 1.74
> 579 3.850E-05 8.810E-07 -4.397326 -8.790E-08 1.76
> 580 3.852E-05 8.814E-07 -4.397326 -7.780E-08 1.78
> 581 3.829E-05 8.845E-07 -4.397326 1.743E-07 1.77
> 582 4.536E-05 2.809E-06 -4.397323 3.658E-06 1.80
> 583 4.764E-05 3.048E-06 -4.397322 2.947E-07 1.81
> 584 3.820E-05 8.901E-07 -4.397326 -4.106E-06 1.83
> 585 3.731E-05 9.340E-07 -4.397326 3.421E-07 1.85
> 586 4.120E-05 9.162E-07 -4.397326 -2.652E-07 1.87
> 587 4.823E-05 8.836E-07 -4.397327 -5.303E-07 1.85
> ODIIS| Insufficient progress; reset!
> 588 4.702E-05 8.971E-07 -4.397327 1.135E-07 1.73
> 589 5.138E-05 8.684E-07 -4.397327 -2.358E-07 1.74
> 590 5.399E-05 8.693E-07 -4.397327 -9.537E-08 1.75
> 591 4.612E-05 8.738E-07 -4.397327 3.129E-07 1.77
> 592 5.146E-05 1.541E-06 -4.397324 3.249E-06 1.78
> 593 6.741E-05 1.883E-06 -4.397323 6.994E-07 1.80
> 594 3.756E-05 8.637E-07 -4.397327 -3.771E-06 1.83
> 595 3.778E-05 8.586E-07 -4.397326 1.053E-07 1.84
> 596 3.796E-05 8.592E-07 -4.397327 -2.415E-07 1.85
> 597 3.981E-05 8.668E-07 -4.397327 -4.764E-07 1.86
> 598 5.182E-04 3.695E-05 -4.397341 -1.337E-05 1.86
> ODIIS| Insufficient progress; reset!
> 599 3.771E-05 9.333E-07 -4.397326 1.469E-05 1.73
> 600 3.764E-05 8.606E-07 -4.397326 -2.355E-07 1.75
> 601 3.756E-05 8.584E-07 -4.397326 -1.862E-07 1.77
> 602 3.760E-05 8.563E-07 -4.397327 -1.859E-07 1.76
> 603 3.774E-05 8.561E-07 -4.397327 -2.707E-07 1.79
> 604 3.850E-05 8.561E-07 -4.397327 -1.693E-07 1.80
> 605 3.819E-05 8.640E-07 -4.397327 7.384E-08 1.81
> 606 3.836E-05 1.010E-06 -4.397327 -5.361E-08 1.83
> 607 3.836E-05 9.878E-07 -4.397327 5.314E-09 1.85
> 608 3.847E-05 9.985E-07 -4.397327 1.782E-08 1.87
> 609 3.845E-05 1.003E-06 -4.397327 -7.441E-09 1.87
> ODIIS| Insufficient progress; reset!
> 610 4.089E-05 2.220E-06 -4.397326 6.410E-07 1.72
> 611 4.422E-05 9.878E-07 -4.397327 -4.023E-07 1.75
> 612 4.147E-05 9.719E-07 -4.397327 -1.839E-07 1.76
> 613 4.456E-05 9.729E-07 -4.397327 -1.589E-07 1.77
> 614 4.046E-05 9.465E-07 -4.397327 2.848E-07 1.78
> 615 3.873E-05 9.069E-07 -4.397326 5.343E-07 1.79
> 616 3.900E-05 8.871E-07 -4.397326 -3.073E-08 1.82
> 617 4.270E-05 8.811E-07 -4.397326 -2.186E-07 1.83
> 618 4.924E-05 8.813E-07 -4.397327 -3.398E-07 1.84
> 619 5.089E-05 8.801E-07 -4.397327 -9.599E-08 1.86
> 620 4.962E-05 8.808E-07 -4.397327 6.697E-08 1.85
> 621 5.078E-05 8.803E-07 -4.397327 -5.257E-08 1.85
> ODIIS| Insufficient progress; reset!
> 622 4.927E-05 8.803E-07 -4.397327 6.438E-08 1.74
> 623 5.441E-05 8.804E-07 -4.397327 -2.416E-07 1.74
> 624 5.415E-05 8.804E-07 -4.397327 1.505E-08 1.76
> 625 5.446E-05 8.806E-07 -4.397327 -1.698E-08 1.77
> 626 5.444E-05 8.806E-07 -4.397327 1.705E-09 1.78
> 627 5.444E-05 8.806E-07 -4.397327 -1.082E-10 1.81
> 628 5.444E-05 8.806E-07 -4.397327 2.524E-12 1.81
> 629 5.444E-05 8.806E-07 -4.397327 -1.599E-14 1.84
> 630 5.444E-05 8.806E-07 -4.397327 -1.834E-12 1.85
> 631 5.444E-05 8.806E-07 -4.397327 -3.730E-14 1.85
> 632 5.444E-05 8.806E-07 -4.397327 -1.954E-14 1.86
> ODIIS| Insufficient progress; reset!
> 633 5.860E-05 8.842E-07 -4.397327 -2.404E-07 1.74
> 634 6.532E-05 8.898E-07 -4.397328 -2.445E-07 1.75
> 635 6.580E-05 8.891E-07 -4.397328 -2.597E-08 1.76
> 636 7.182E-05 9.150E-07 -4.397328 -2.431E-07 1.78
> 637 7.169E-05 9.184E-07 -4.397328 -1.557E-09 1.79
> 638 7.238E-05 9.174E-07 -4.397328 -1.848E-08 1.80
> 639 7.234E-05 9.175E-07 -4.397328 1.779E-09 1.83
> 640 7.237E-05 9.175E-07 -4.397328 -1.158E-09 1.83
> 641 7.236E-05 9.175E-07 -4.397328 3.306E-10 1.85
> 642 7.236E-05 9.175E-07 -4.397328 -1.342E-10 1.87
> 643 7.236E-05 9.175E-07 -4.397328 4.703E-11 1.86
> ODIIS| Insufficient progress; reset!
> 644 6.757E-05 8.989E-07 -4.397328 1.224E-07 1.73
> 645 7.628E-05 8.993E-07 -4.397328 -2.500E-07 1.73
> 646 7.660E-05 8.992E-07 -4.397328 -1.643E-08 1.75
> 647 7.818E-05 9.042E-07 -4.397328 -4.763E-08 1.78
> 648 7.810E-05 9.062E-07 -4.397328 1.259E-09 1.78
> 649 7.856E-05 9.049E-07 -4.397328 -1.091E-08 1.81
> 650 7.840E-05 9.047E-07 -4.397328 3.647E-09 1.83
> 651 7.847E-05 9.048E-07 -4.397328 -1.772E-09 1.84
> 652 7.844E-05 9.047E-07 -4.397328 4.558E-10 1.84
> 653 7.844E-05 9.047E-07 -4.397328 -6.545E-11 1.86
> 654 7.844E-05 9.047E-07 -4.397328 9.093E-12 1.87
> ODIIS| Insufficient progress; reset!
> 655 8.011E-05 9.077E-07 -4.397328 -1.399E-07 1.72
> 656 9.052E-05 9.188E-07 -4.397328 -2.580E-07 1.74
> 657 9.163E-05 9.171E-07 -4.397328 -4.386E-08 1.76
> 658 6.959E-05 9.611E-07 -4.397328 6.041E-07 1.78
> 659 4.491E-05 1.610E-06 -4.397325 2.557E-06 1.78
> 660 4.485E-05 1.598E-06 -4.397325 -4.176E-09 1.80
> 661 4.423E-05 1.499E-06 -4.397325 -1.530E-07 1.82
> 662 4.443E-05 1.549E-06 -4.397325 8.803E-08 1.82
> 663 4.111E-05 1.175E-06 -4.397326 -1.064E-06 1.84
> 664 4.109E-05 1.206E-06 -4.397326 4.082E-08 1.86
> 665 5.565E-05 1.757E-06 -4.397330 -3.748E-06 1.87
> 666 4.437E-05 9.483E-07 -4.397328 2.338E-06 1.86
> 667 4.347E-05 9.169E-07 -4.397328 7.586E-08 1.86
> 668 4.671E-05 1.046E-06 -4.397328 -3.363E-07 1.86
> 669 5.042E-05 1.157E-06 -4.397327 1.481E-06 1.86
> 670 4.108E-04 1.277E-05 -4.397322 5.063E-06 1.86
> ODIIS| Insufficient progress; reset!
> 671 4.234E-05 1.046E-06 -4.397327 -5.290E-06 1.72
> 672 5.475E-05 8.911E-07 -4.397327 -2.429E-07 1.75
> 673 5.310E-05 8.709E-07 -4.397327 -1.080E-07 1.75
> 674 5.591E-05 8.732E-07 -4.397327 -1.171E-07 1.78
> 675 4.735E-05 8.733E-07 -4.397327 2.288E-07 1.78
> 676 3.670E-05 9.529E-07 -4.397326 9.064E-07 1.81
> 677 3.675E-05 9.267E-07 -4.397326 -2.709E-08 1.82
> 678 6.758E-05 1.841E-06 -4.397329 -2.749E-06 1.84
> 679 3.692E-05 8.621E-07 -4.397327 2.274E-06 1.84
> 680 3.712E-05 8.615E-07 -4.397327 -6.025E-08 1.87
> 681 3.720E-05 8.613E-07 -4.397327 -1.759E-08 1.87
> 682 3.708E-05 8.620E-07 -4.397327 1.976E-08 1.86
> 683 3.798E-05 8.647E-07 -4.397327 -2.699E-07 1.86
> 684 3.741E-05 8.644E-07 -4.397327 2.056E-07 1.86
> 685 3.767E-05 8.640E-07 -4.397327 4.649E-08 1.86
> ODIIS| Insufficient progress; reset!
> 686 3.580E-05 1.098E-06 -4.397326 1.016E-06 1.74
> 687 3.798E-05 9.239E-07 -4.397326 -2.459E-07 1.73
> 688 3.770E-05 8.769E-07 -4.397326 -1.030E-07 1.76
> 689 3.839E-05 8.817E-07 -4.397326 -1.299E-07 1.77
> 690 3.592E-05 8.685E-07 -4.397326 2.360E-07 1.80
> 691 3.525E-05 8.537E-07 -4.397326 3.040E-07 1.79
> 692 3.533E-05 8.362E-07 -4.397326 -2.574E-08 1.83
> 693 3.545E-05 8.288E-07 -4.397326 -2.725E-07 1.83
> 694 3.706E-05 8.255E-07 -4.397327 -6.829E-07 1.84
> 695 3.835E-05 8.145E-07 -4.397327 -4.648E-07 1.86
> 696 3.971E-05 8.132E-07 -4.397327 -3.472E-07 1.86
> 697 3.967E-05 8.132E-07 -4.397327 1.063E-08 1.88
> ODIIS| Insufficient progress; reset!
> 698 3.966E-05 8.132E-07 -4.397327 4.195E-09 1.72
> 699 4.040E-05 8.165E-07 -4.397328 -2.051E-07 1.74
> 700 3.987E-05 8.161E-07 -4.397327 1.561E-07 1.75
> 701 3.622E-05 8.595E-07 -4.397326 1.092E-06 1.78
> 702 3.606E-05 8.356E-07 -4.397326 1.837E-07 1.78
> 703 3.668E-05 8.151E-07 -4.397327 -4.922E-07 1.80
> 704 3.608E-05 8.428E-07 -4.397326 5.103E-07 1.82
> 705 3.603E-05 8.363E-07 -4.397326 -5.579E-08 1.82
> 706 3.597E-05 8.251E-07 -4.397326 -1.112E-07 1.85
> 707 3.600E-05 8.150E-07 -4.397326 -1.470E-07 1.86
> 708 3.631E-05 8.124E-07 -4.397327 -6.517E-08 1.85
> ODIIS| Insufficient progress; reset!
> 709 3.633E-05 1.758E-06 -4.397325 1.709E-06 1.73
> 710 3.384E-05 8.383E-07 -4.397325 -2.672E-07 1.75
> 711 3.369E-05 8.058E-07 -4.397325 -1.249E-07 1.75
> 712 3.396E-05 7.887E-07 -4.397325 -1.525E-07 1.78
> 713 3.375E-05 7.824E-07 -4.397326 -1.841E-07 1.79
> 714 3.335E-05 7.807E-07 -4.397326 -7.018E-07 1.80
> 715 3.335E-05 7.770E-07 -4.397327 -4.542E-07 1.81
> 716 3.326E-05 7.782E-07 -4.397327 3.185E-08 1.84
> 717 3.358E-05 7.928E-07 -4.397327 1.865E-08 1.84
> 718 3.362E-05 8.106E-07 -4.397327 -6.606E-08 1.87
> 719 3.296E-05 7.784E-07 -4.397327 -2.570E-07 1.86
> 720 3.484E-05 7.464E-07 -4.397328 -6.169E-07 1.87
> ODIIS| Insufficient progress; reset!
> 721 3.633E-05 7.339E-07 -4.397328 -3.089E-07 1.73
> 722 3.749E-05 7.335E-07 -4.397328 -1.636E-07 1.75
> 723 3.654E-05 7.324E-07 -4.397328 1.149E-07 1.76
> 724 3.323E-05 7.391E-07 -4.397328 4.724E-07 1.78
> 725 3.125E-05 7.149E-07 -4.397327 2.773E-07 1.79
> 726 3.131E-05 7.026E-07 -4.397327 -3.440E-08 1.81
> 727 3.187E-05 7.019E-07 -4.397327 -7.740E-08 1.82
> 728 3.157E-05 7.021E-07 -4.397327 4.007E-08 1.84
> 729 3.438E-05 1.048E-06 -4.397328 -6.374E-07 1.84
> 730 3.437E-05 9.634E-07 -4.397328 3.642E-08 1.87
> 731 2.992E-05 8.362E-07 -4.397327 1.220E-06 1.87
> 732 2.870E-05 9.894E-07 -4.397326 1.116E-06 2.49
> 733 2.879E-05 8.956E-07 -4.397326 -4.107E-09 2.51
> ODIIS| Insufficient progress; reset!
> 734 2.892E-05 8.074E-07 -4.397326 -5.476E-08 2.37
> 735 2.926E-05 6.633E-07 -4.397326 -1.376E-07 2.37
> 736 2.957E-05 6.580E-07 -4.397326 -6.707E-08 2.40
> 737 2.979E-05 6.592E-07 -4.397326 -1.134E-07 2.40
> 738 2.972E-05 6.585E-07 -4.397326 4.537E-08 2.42
> 739 2.948E-05 6.602E-07 -4.397326 8.768E-08 2.44
> 740 2.907E-05 6.545E-07 -4.397326 -1.779E-08 2.46
> 741 2.889E-05 6.410E-07 -4.397326 -1.461E-07 2.46
> 742 2.799E-05 6.349E-07 -4.397327 -6.389E-07 2.48
> 743 3.005E-05 6.213E-07 -4.397327 -3.757E-07 2.50
> 744 3.049E-05 6.155E-07 -4.397327 -1.019E-07 2.49
> ODIIS| Insufficient progress; reset!
> 745 3.046E-05 6.147E-07 -4.397327 1.534E-08 2.37
> 746 3.069E-05 6.178E-07 -4.397327 -1.168E-07 2.39
> 747 3.061E-05 6.176E-07 -4.397327 3.153E-08 2.39
> 748 5.677E-05 1.718E-06 -4.397330 -3.256E-06 2.40
> 749 4.216E-05 1.024E-06 -4.397329 1.491E-06 2.41
> 750 3.001E-05 6.314E-07 -4.397327 1.820E-06 2.43
> 751 2.946E-05 6.078E-07 -4.397327 2.098E-07 2.45
> 752 2.974E-05 6.047E-07 -4.397327 -6.163E-08 2.47
> 753 2.843E-05 6.608E-07 -4.397327 3.799E-07 2.46
> 754 3.252E-05 7.630E-07 -4.397328 -1.045E-06 2.50
> 755 3.087E-05 7.427E-07 -4.397327 2.694E-07 2.50
> ODIIS| Insufficient progress; reset!
> 756 2.612E-05 6.268E-07 -4.397326 9.650E-07 2.37
> 757 2.562E-05 5.891E-07 -4.397326 -1.074E-07 2.38
> 758 2.604E-05 5.861E-07 -4.397327 -5.601E-08 2.39
> 759 2.641E-05 5.865E-07 -4.397327 -1.037E-07 2.40
> 760 2.644E-05 5.865E-07 -4.397327 -1.120E-08 2.42
> 761 2.650E-05 5.881E-07 -4.397327 -1.674E-08 2.44
> 762 2.651E-05 5.886E-07 -4.397327 -3.263E-09 2.43
> 763 2.652E-05 5.892E-07 -4.397327 5.022E-10 2.45
> 764 2.652E-05 5.892E-07 -4.397327 9.876E-11 2.48
> 765 2.652E-05 5.893E-07 -4.397327 1.316E-11 2.50
> 766 2.652E-05 5.892E-07 -4.397327 -1.934E-11 2.49
> ODIIS| Insufficient progress; reset!
> 767 2.651E-05 5.891E-07 -4.397327 2.910E-09 2.37
> 768 2.681E-05 5.894E-07 -4.397327 -1.065E-07 2.37
> 769 2.678E-05 5.895E-07 -4.397327 7.670E-09 2.39
> 770 2.655E-05 5.893E-07 -4.397327 4.600E-08 2.42
> 771 2.624E-05 5.922E-07 -4.397327 1.104E-07 2.42
> 772 2.587E-05 5.867E-07 -4.397327 8.748E-08 2.43
> 773 2.607E-05 5.810E-07 -4.397327 -1.491E-08 2.45
> 774 2.656E-05 5.818E-07 -4.397327 -9.811E-08 2.46
> 775 2.702E-05 5.807E-07 -4.397327 -9.941E-08 2.50
> 776 2.734E-05 5.803E-07 -4.397327 -5.336E-08 2.48
> 777 2.714E-05 5.822E-07 -4.397327 4.103E-08 2.50
> ODIIS| Insufficient progress; reset!
> 778 2.896E-05 1.390E-06 -4.397326 2.948E-07 2.36
> 779 2.628E-05 6.101E-07 -4.397327 -1.566E-07 2.39
> 780 2.613E-05 5.916E-07 -4.397327 -6.235E-08 2.39
> 781 2.643E-05 5.657E-07 -4.397327 -7.136E-08 2.41
> 782 2.648E-05 5.658E-07 -4.397327 -5.555E-08 2.43
> 783 2.650E-05 5.659E-07 -4.397327 -5.121E-09 2.43
> 784 2.648E-05 5.667E-07 -4.397327 9.802E-09 2.45
> 785 2.621E-05 6.182E-07 -4.397327 3.982E-08 2.47
> 786 2.731E-05 8.560E-07 -4.397327 -1.855E-07 2.48
> 787 2.731E-05 8.507E-07 -4.397327 1.495E-09 2.49
> 788 2.729E-05 8.524E-07 -4.397327 -1.105E-09 2.49
> ODIIS| Insufficient progress; reset!
> 789 2.734E-05 8.576E-07 -4.397327 -2.392E-09 2.37
> 790 2.805E-05 5.851E-07 -4.397327 -1.150E-07 2.38
> 791 2.813E-05 5.900E-07 -4.397327 -7.656E-08 2.39
> 792 2.830E-05 5.903E-07 -4.397327 -2.412E-08 2.42
> 793 2.690E-05 6.275E-07 -4.397327 3.358E-07 2.42
> 794 2.548E-05 6.865E-07 -4.397327 3.193E-07 2.42
> 795 2.594E-05 7.397E-07 -4.397326 4.895E-08 2.45
> 796 2.614E-05 5.656E-07 -4.397327 -3.736E-07 2.46
> 797 2.620E-05 5.631E-07 -4.397327 8.196E-09 2.47
> 798 2.601E-05 5.656E-07 -4.397327 3.490E-08 2.51
> 799 2.415E-05 6.305E-07 -4.397326 3.221E-07 2.48
> ODIIS| Insufficient progress; reset!
> 800 2.413E-05 6.532E-07 -4.397326 2.191E-07 2.37
> 801 2.416E-05 5.560E-07 -4.397326 -9.886E-08 2.37
> 802 2.423E-05 5.540E-07 -4.397326 -6.510E-08 2.39
> 803 2.420E-05 5.504E-07 -4.397327 -8.710E-08 2.39
> 804 2.499E-05 5.509E-07 -4.397327 -1.918E-07 2.42
> 805 2.583E-05 5.509E-07 -4.397327 -1.559E-07 2.44
> 806 2.553E-05 5.532E-07 -4.397327 4.814E-08 2.46
> 807 2.467E-05 6.052E-07 -4.397327 1.346E-07 2.46
> 808 2.482E-05 7.103E-07 -4.397326 2.289E-07 2.47
> 809 2.505E-05 6.663E-07 -4.397326 -4.090E-08 2.49
> 810 2.508E-05 6.320E-07 -4.397327 -5.792E-08 2.50
> ODIIS| Insufficient progress; reset!
> 811 2.517E-05 5.951E-07 -4.397327 -7.763E-08 2.37
> 812 2.549E-05 5.399E-07 -4.397327 -9.113E-08 2.37
> 813 2.561E-05 5.396E-07 -4.397327 -5.447E-08 2.38
> 814 2.572E-05 5.400E-07 -4.397327 -3.172E-08 2.41
> 815 2.533E-05 5.411E-07 -4.397327 9.827E-08 2.42
> 816 2.448E-05 5.524E-07 -4.397327 1.597E-07 2.43
> 817 2.432E-05 5.419E-07 -4.397327 -1.670E-10 2.45
> 818 2.420E-05 5.304E-07 -4.397327 -1.015E-07 2.47
> 819 2.451E-05 5.488E-07 -4.397327 -2.038E-07 2.48
> 820 2.465E-05 5.444E-07 -4.397327 -2.258E-08 2.49
> 821 3.255E-05 2.283E-06 -4.397326 1.037E-06 2.48
> ODIIS| Insufficient progress; reset!
> 822 2.668E-05 6.867E-07 -4.397327 -1.334E-06 2.37
> 823 2.714E-05 5.523E-07 -4.397327 -9.685E-08 2.36
> 824 2.769E-05 5.529E-07 -4.397327 -5.133E-08 2.39
> 825 2.774E-05 5.535E-07 -4.397327 -1.028E-08 2.41
> 826 2.755E-05 5.528E-07 -4.397327 3.258E-08 2.42
> 827 3.875E-05 1.161E-06 -4.397326 8.505E-07 2.44
> 828 4.749E-05 1.201E-06 -4.397326 9.564E-08 2.45
> 829 2.665E-05 5.400E-07 -4.397327 -8.293E-07 2.46
> 830 2.659E-05 5.372E-07 -4.397327 -1.105E-08 2.49
> 831 2.652E-05 5.374E-07 -4.397327 8.247E-09 2.50
> 832 2.674E-05 5.379E-07 -4.397327 -2.243E-08 2.50
> ODIIS| Insufficient progress; reset!
> 833 2.681E-05 5.467E-07 -4.397327 -2.917E-08 2.37
> 834 2.775E-05 5.412E-07 -4.397327 -8.940E-08 2.37
> 835 2.782E-05 5.414E-07 -4.397327 -1.574E-08 2.38
> 836 2.755E-05 5.402E-07 -4.397327 3.991E-08 2.41
> 837 3.049E-05 6.617E-07 -4.397328 -3.539E-07 2.43
> 838 3.048E-05 6.687E-07 -4.397328 4.171E-09 2.44
> 839 3.542E-05 9.777E-07 -4.397328 -5.758E-07 2.46
> 840 3.540E-05 9.751E-07 -4.397328 1.063E-09 2.46
> 841 3.593E-05 1.004E-06 -4.397328 -5.059E-08 2.47
> 842 3.593E-05 1.004E-06 -4.397328 -5.026E-11 2.49
> 843 3.593E-05 1.004E-06 -4.397328 1.013E-11 2.50
> ODIIS| Insufficient progress; reset!
> 844 5.391E-05 2.109E-06 -4.397331 -2.310E-06 2.37
> 845 8.250E-05 1.519E-06 -4.397331 -3.001E-07 2.37
> 846 6.673E-05 1.037E-06 -4.397331 -2.126E-07 2.40
> 847 7.105E-05 1.057E-06 -4.397331 -7.707E-08 2.40
> 848 5.131E-05 9.861E-07 -4.397331 4.246E-07 2.43
> 849 4.860E-05 9.539E-07 -4.397330 4.733E-07 2.45
> 850 4.835E-05 8.161E-07 -4.397330 -4.627E-09 2.44
> 851 4.864E-05 7.877E-07 -4.397330 -4.923E-08 2.46
> 852 4.865E-05 7.898E-07 -4.397330 2.078E-08 2.48
> 853 5.030E-05 1.216E-06 -4.397331 -6.262E-07 2.50
> 854 5.002E-05 9.426E-07 -4.397331 1.933E-07 2.50
> 855 4.560E-05 1.041E-06 -4.397330 9.930E-07 2.49
> 856 2.409E-05 1.701E-06 -4.397327 2.655E-06 2.49
> 857 2.388E-05 1.529E-06 -4.397327 -4.176E-09 2.50
> 858 2.383E-05 1.104E-06 -4.397327 -9.156E-08 2.50
> 859 2.354E-05 9.941E-07 -4.397327 -4.467E-08 2.48
> 860 2.369E-05 7.987E-07 -4.397327 -6.627E-08 2.49
> 861 2.357E-05 7.391E-07 -4.397327 -3.603E-08 2.51
> 862 2.455E-05 9.655E-07 -4.397327 3.806E-08 2.50
> 863 2.387E-05 5.701E-07 -4.397327 -1.866E-07 2.50
> 864 2.414E-05 6.280E-07 -4.397327 -1.028E-08 2.49
> 865 2.097E-05 6.668E-07 -4.397327 2.938E-07 2.49
> 866 1.837E-05 9.029E-07 -4.397327 3.007E-07 2.49
> 867 2.637E-05 1.101E-06 -4.397327 3.286E-07 2.51
> ODIIS| Insufficient progress; reset!
> 868 1.714E-05 6.314E-07 -4.397327 -2.364E-08 2.37
> 869 1.922E-05 4.298E-07 -4.397327 -4.755E-08 2.37
> 870 2.036E-05 4.013E-07 -4.397327 -1.948E-08 2.39
> 871 1.834E-05 3.888E-07 -4.397327 2.303E-08 2.41
> 872 1.523E-05 3.609E-07 -4.397327 6.812E-08 2.42
> 873 1.411E-05 3.237E-07 -4.397327 2.971E-08 2.44
> 874 1.566E-05 3.046E-07 -4.397327 -2.180E-08 2.45
> 875 1.541E-05 3.097E-07 -4.397327 -5.891E-08 2.48
> 876 1.584E-05 3.061E-07 -4.397327 -8.601E-09 2.47
> 877 1.482E-05 4.403E-07 -4.397327 7.357E-08 2.49
> 878 1.323E-05 4.351E-07 -4.397327 3.249E-08 2.49
> 879 1.416E-05 8.623E-07 -4.397326 7.063E-08 2.49
> 880 1.248E-05 3.382E-07 -4.397327 -1.400E-07 2.50
> 881 1.230E-05 3.088E-07 -4.397327 -5.750E-09 2.49
> 882 1.238E-05 2.966E-07 -4.397327 -1.112E-08 2.50
> ODIIS| Insufficient progress; reset!
> 883 1.259E-05 2.834E-07 -4.397327 -1.495E-08 2.37
> 884 1.308E-05 2.720E-07 -4.397327 -2.283E-08 2.38
> 885 1.303E-05 2.715E-07 -4.397327 -1.011E-08 2.39
> 886 1.300E-05 2.715E-07 -4.397327 1.639E-09 2.40
> 887 1.302E-05 2.716E-07 -4.397327 -6.332E-10 2.43
> 888 1.302E-05 2.716E-07 -4.397327 5.049E-11 2.44
> 889 1.302E-05 2.716E-07 -4.397327 -2.460E-12 2.46
> 890 1.302E-05 2.716E-07 -4.397327 3.295E-13 2.46
> 891 1.302E-05 2.716E-07 -4.397327 -1.791E-12 2.48
> 892 1.302E-05 2.716E-07 -4.397327 3.446E-13 2.50
> 893 1.302E-05 2.716E-07 -4.397327 6.217E-15 2.50
> ODIIS| Insufficient progress; reset!
> 894 1.323E-05 2.721E-07 -4.397327 -2.056E-08 2.36
> 895 1.373E-05 2.737E-07 -4.397327 -2.294E-08 2.38
> 896 1.373E-05 2.739E-07 -4.397327 5.250E-09 2.38
> 897 1.129E-05 4.195E-07 -4.397326 3.042E-07 2.40
> 898 2.573E-05 5.985E-07 -4.397326 2.723E-07 2.41
> 899 1.504E-05 3.045E-07 -4.397327 -5.991E-07 2.43
> 900 1.229E-05 2.688E-07 -4.397327 1.025E-07 2.45
> 901 1.245E-05 2.678E-07 -4.397327 -8.392E-09 2.47
> 902 1.235E-05 2.677E-07 -4.397327 6.808E-09 2.48
> 903 1.239E-05 2.678E-07 -4.397327 -3.326E-09 2.49
> 904 1.237E-05 2.678E-07 -4.397327 5.746E-10 2.49
> ODIIS| Insufficient progress; reset!
> 905 1.237E-05 2.678E-07 -4.397327 9.468E-11 2.37
> 906 1.279E-05 2.682E-07 -4.397327 -2.210E-08 2.37
> 907 1.278E-05 2.682E-07 -4.397327 8.638E-10 2.39
> 908 1.279E-05 2.682E-07 -4.397327 -7.226E-10 2.41
> 909 1.279E-05 2.682E-07 -4.397327 8.644E-11 2.41
> 910 1.279E-05 2.682E-07 -4.397327 -1.335E-10 2.45
> 911 1.279E-05 2.682E-07 -4.397327 -1.119E-13 2.45
> 912 1.279E-05 2.682E-07 -4.397327 -4.095E-13 2.47
> 913 1.279E-05 2.682E-07 -4.397327 5.329E-14 2.48
> 914 1.279E-05 2.682E-07 -4.397327 1.315E-13 2.49
> 915 1.279E-05 2.682E-07 -4.397327 -5.196E-13 2.49
> ODIIS| Insufficient progress; reset!
> 916 1.302E-05 2.691E-07 -4.397327 -2.198E-08 2.37
> 917 1.352E-05 2.713E-07 -4.397327 -2.234E-08 2.37
> 918 1.356E-05 2.708E-07 -4.397327 -3.275E-09 2.39
> 919 1.464E-05 2.883E-07 -4.397327 -5.119E-08 2.41
> 920 1.425E-05 2.888E-07 -4.397327 2.202E-08 2.42
> 921 1.215E-05 2.736E-07 -4.397327 8.041E-08 2.43
> 922 1.189E-05 2.682E-07 -4.397327 5.736E-09 2.45
> 923 1.199E-05 2.660E-07 -4.397327 -7.721E-09 2.45
> 924 1.215E-05 2.651E-07 -4.397327 -1.360E-08 2.48
> 925 1.211E-05 2.652E-07 -4.397327 3.180E-09 2.50
> 926 1.209E-05 2.652E-07 -4.397327 2.639E-09 2.50
> ODIIS| Insufficient progress; reset!
> 927 1.213E-05 2.661E-07 -4.397327 -4.901E-10 2.36
> 928 1.233E-05 2.656E-07 -4.397327 -2.168E-08 2.38
> 929 1.241E-05 2.652E-07 -4.397327 -5.807E-09 2.38
> 930 1.347E-05 2.723E-07 -4.397327 -8.096E-08 2.42
> 931 1.351E-05 2.745E-07 -4.397327 1.819E-09 2.42
> 932 1.207E-05 2.687E-07 -4.397327 1.004E-07 2.44
> 933 1.135E-05 2.654E-07 -4.397327 5.586E-08 2.46
> 934 1.119E-05 2.644E-07 -4.397327 1.070E-08 2.46
> 935 1.106E-05 3.090E-07 -4.397327 -1.350E-09 2.47
> 936 1.121E-04 4.881E-06 -4.397327 -2.970E-07 2.50
> 937 1.613E-04 7.498E-06 -4.397326 5.521E-07 2.49
> ODIIS| Insufficient progress; reset!
> 938 1.281E-05 4.373E-07 -4.397327 -3.080E-07 2.36
> 939 1.205E-05 2.698E-07 -4.397327 -2.624E-08 2.38
> 940 1.362E-05 2.698E-07 -4.397327 -1.877E-08 2.39
> 941 1.326E-05 2.684E-07 -4.397327 -1.184E-08 2.41
> 942 1.327E-05 2.684E-07 -4.397327 -2.389E-09 2.42
> 943 1.335E-05 2.687E-07 -4.397327 -2.244E-09 2.44
> 944 1.337E-05 2.688E-07 -4.397327 -4.884E-11 2.45
> 945 1.337E-05 2.689E-07 -4.397327 4.560E-10 2.47
> 946 1.337E-05 2.690E-07 -4.397327 3.252E-10 2.49
> 947 1.338E-05 2.691E-07 -4.397327 1.837E-10 2.50
> 948 1.338E-05 2.691E-07 -4.397327 -1.348E-10 2.50
> ODIIS| Insufficient progress; reset!
> 949 1.338E-05 2.691E-07 -4.397327 -1.926E-10 2.37
> 950 1.341E-05 2.697E-07 -4.397327 -2.238E-08 2.38
> 951 1.345E-05 2.696E-07 -4.397327 -1.468E-09 2.40
> 952 1.351E-05 2.700E-07 -4.397327 -3.437E-09 2.41
> 953 1.335E-05 2.745E-07 -4.397327 5.975E-09 2.43
> 954 1.372E-05 2.730E-07 -4.397327 -1.387E-08 2.43
> 955 1.371E-05 2.735E-07 -4.397327 9.939E-11 2.45
> 956 1.427E-05 2.928E-07 -4.397327 -1.078E-08 2.47
> 957 1.388E-05 2.734E-07 -4.397327 6.977E-09 2.47
> 958 1.393E-05 2.755E-07 -4.397327 -4.200E-09 2.50
> 959 1.396E-05 2.746E-07 -4.397327 7.421E-10 2.49
> ODIIS| Insufficient progress; reset!
> 960 1.508E-05 2.873E-07 -4.397327 -3.477E-08 2.37
> 961 1.503E-05 2.924E-07 -4.397327 -2.319E-08 2.37
> 962 1.537E-05 2.774E-07 -4.397327 -8.515E-09 2.39
> 963 1.518E-05 2.767E-07 -4.397327 6.723E-09 2.40
> 964 2.315E-05 3.742E-07 -4.397327 -2.019E-07 2.44
> 965 2.106E-05 3.434E-07 -4.397327 2.930E-08 2.44
> 966 1.401E-05 2.924E-07 -4.397327 1.919E-07 2.45
> 967 1.284E-05 2.805E-07 -4.397327 3.789E-08 2.47
> 968 1.283E-05 2.791E-07 -4.397327 -2.210E-09 2.48
> 969 1.273E-05 2.797E-07 -4.397327 7.084E-09 2.49
> 970 1.301E-05 2.823E-07 -4.397327 -1.534E-08 2.48
> 971 1.262E-05 2.812E-07 -4.397327 2.918E-08 2.50
> 972 1.139E-05 2.858E-07 -4.397327 5.375E-08 2.49
> 973 1.130E-05 2.745E-07 -4.397327 4.713E-08 2.51
> 974 1.120E-05 2.660E-07 -4.397327 2.167E-08 2.50
> 975 1.113E-05 2.623E-07 -4.397327 3.450E-09 2.50
> 976 1.113E-05 2.613E-07 -4.397327 -1.051E-08 2.49
> 977 1.112E-05 2.611E-07 -4.397327 -7.507E-09 2.49
> 978 1.101E-05 2.646E-07 -4.397327 2.045E-08 2.50
> 979 1.144E-05 3.178E-07 -4.397327 -1.381E-07 2.49
> ODIIS| Insufficient progress; reset!
> 980 1.130E-05 3.302E-07 -4.397327 1.033E-09 2.37
> 981 1.154E-05 2.754E-07 -4.397327 -2.342E-08 2.38
> 982 1.165E-05 2.738E-07 -4.397327 -1.014E-08 2.39
> 983 1.164E-05 2.733E-07 -4.397327 3.070E-09 2.42
> 984 1.136E-05 2.709E-07 -4.397327 4.296E-08 2.42
> 985 1.077E-05 2.727E-07 -4.397327 5.703E-08 2.43
> 986 1.088E-05 2.673E-07 -4.397327 -1.014E-09 2.45
> 987 1.093E-05 2.658E-07 -4.397327 -2.674E-09 2.45
> 988 1.091E-05 2.649E-07 -4.397327 -2.598E-09 2.49
> 989 1.090E-05 2.651E-07 -4.397327 3.433E-10 2.50
> 990 1.089E-05 2.649E-07 -4.397327 -4.019E-10 2.50
> ODIIS| Insufficient progress; reset!
> 991 1.091E-05 2.646E-07 -4.397327 -1.536E-09 2.36
> 992 1.087E-05 2.572E-07 -4.397327 -2.068E-08 2.39
> 993 1.133E-05 2.574E-07 -4.397327 -1.556E-08 2.40
> 994 1.136E-05 2.574E-07 -4.397327 -2.416E-09 2.41
> 995 1.130E-05 2.574E-07 -4.397327 6.652E-09 2.42
> 996 8.028E-05 5.239E-06 -4.397329 -2.241E-06 2.43
> 997 4.348E-05 2.760E-06 -4.397328 8.970E-07 2.46
> 998 1.080E-05 2.716E-07 -4.397327 1.339E-06 2.45
> 999 1.084E-05 2.594E-07 -4.397327 5.271E-08 2.50
> 1000 1.085E-05 2.605E-07 -4.397327 2.906E-09 2.49
> ================================================================
> = END OF GEOMETRY OPTIMIZATION =
> ================================================================
>
>
>
> RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
>
> ****************************************************************
> * *
> * FINAL RESULTS *
> * *
> ****************************************************************
>
> ATOM COORDINATES GRADIENTS (-FORCES)
> 1 Cs -7.1421 -7.1421 -3.5711 7.559E-02 7.562E-02 1.163E-02
> 2 Cs -7.1421 -7.1421 3.5711 7.558E-02 7.564E-02 -1.165E-02
> 3 Cs -3.5711 -3.5711 0.0000 -1.762E-02 -1.758E-02 1.869E-05
> 4 Cs -7.1421 0.0000 -3.5711 7.941E-02 -3.972E-05 4.778E-03
> 5 Cs -7.1421 7.1421 -3.5711 7.505E-02 -7.502E-02 1.162E-02
> 6 Cs -7.1421 0.0000 3.5711 7.945E-02 -5.599E-05 -4.783E-03
> 7 Cs -7.1421 7.1421 3.5711 7.509E-02 -7.507E-02 -1.161E-02
> 8 Cs -3.5711 3.5711 0.0000 -1.769E-02 1.764E-02 -1.619E-05
> 9 Cs 0.0000 -7.1421 -3.5711 -9.390E-05 7.949E-02 4.786E-03
> 10 Cs 7.1421 -7.1421 -3.5711 -7.509E-02 7.507E-02 1.161E-02
> 11 Cs 0.0000 -7.1421 3.5711 -4.744E-05 7.949E-02 -4.768E-03
> 12 Cs 7.1421 -7.1421 3.5711 -7.505E-02 7.502E-02 -1.162E-02
> 13 Cs 3.5711 -3.5711 0.0000 1.769E-02 -1.764E-02 1.619E-05
> 14 Cs 0.0000 0.0000 -3.5711 1.140E-05 4.751E-05 4.416E-02
> 15 Cs 7.1421 0.0000 -3.5711 -7.945E-02 5.599E-05 4.783E-03
> 16 Cs 0.0000 7.1421 -3.5711 4.744E-05 -7.949E-02 4.768E-03
> 17 Cs 0.0000 0.0000 3.5711 -1.140E-05 -4.751E-05 -4.416E-02
> 18 Cs 7.1421 7.1421 -3.5711 -7.558E-02 -7.564E-02 1.165E-02
> 19 Cs 0.0000 7.1421 3.5711 9.390E-05 -7.949E-02 -4.786E-03
> 20 Cs 7.1421 7.1421 3.5711 -7.559E-02 -7.562E-02 -1.163E-02
> 21 Cs 7.1421 0.0000 3.5711 -7.941E-02 3.972E-05 -4.778E-03
> 22 Cs 3.5711 3.5711 0.0000 1.762E-02 1.758E-02 -1.869E-05
>
> ****************************************************************
>
>
> ELECTRONIC GRADIENT:
> MAX. COMPONENT = 1.08481E-05 NORM = 2.60470E-07
> NUCLEAR GRADIENT:
> MAX. COMPONENT = 7.94948E-02 NORM = 4.75084E-02
>
>
> TOTAL INTEGRATED ELECTRONIC DENSITY
> IN G-SPACE = 22.000000
> IN R-SPACE = 22.000000
>
> (K+E1+L+N+X) TOTAL ENERGY = -4.39732665 A.U.
> (K) KINETIC ENERGY = 13.99938556 A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = -4.32621286 A.U.
> (S) ESELF = 7.31394181 A.U.
> (R) ESR = 0.10380725 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.78074136 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = -10.72925291 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -4.12198780 A.U.
>
> ****************************************************************
>
>
> ================================================================
> BIG MEMORY ALLOCATIONS
> PME 1333830 XF 922082
> PSI 922082 YF 922082
> SCR 875853 SCR 655875
> SCR 655875 EIGR 533500
> RHOE 461041 GDE 333457
> ----------------------------------------------------------------
> [PEAK NUMBER 92] PEAK MEMORY 9412741 = 75.3 MBytes
> ================================================================
>
>
> ****************************************************************
> * *
> * TIMING *
> * *
> ****************************************************************
> SUBROUTINE CALLS CPU TIME ELAPSED TIME
> S_INVFFT 12000 335.22 337.10
> FFT-G/S 58000 312.80 315.58
> RNLSM1 1000 179.09 179.99
> S_FWFFT 6000 171.67 172.56
> RNLSM2 269 149.33 150.19
> FNONLOC 1000 124.61 124.98
> VPSI 1000 120.52 120.81
> ODIIS 1000 115.40 115.95
> RHOOFR 1000 113.03 113.67
&g