[CPMD-list] still get NAN2
Younes Ansari
ara_1357_2416 at yahoo.com
Mon May 9 16:15:53 CEST 2005
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
EICALC 1000 79.64 80.06
XCENER 1000 59.07 59.37
FWFFT 1000 46.60 46.78
INVFFT 1000 44.22 44.30
VOFRHOA 1000 36.28 36.22
FFTCOM 20000 35.86 1883.79
VOFRHOB 1000 21.98 22.01
PHASE 2000 12.09 12.31
RGS 1000 8.10 8.06
OVLAP 1000 6.32 6.41
FORCES 1000 6.13 6.08
ROTATE 1000 4.24 4.30
----------------------------------------------------------------
TOTAL TIME 1982.21 3840.52
****************************************************************
CPU TIME : 0 HOURS 33 MINUTES 4.57 SECONDS
ELAPSED TIME : 1 HOURS 4 MINUTES 45.87 SECONDS
PROGRAM CPMD ENDED AT: Wed May 4 11:28:01 2005
================================================================
= COMMUNICATION TASK AVERAGE MESSAGE LENGTH NUMBER OF CALLS =
= SEND/RECEIVE 0. BYTES 47. =
= BROADCAST 494. BYTES 3512. =
= GLOBAL SUMMATION 2027. BYTES 25591. =
= GLOBAL MULTIPLICATION 0. BYTES 1. =
= ALL TO ALL COMM 1610496. BYTES 20000. =
= PERFORMANCE TOTAL TIME =
= SEND/RECEIVE 0.000 MB/S 0.001 SEC =
= BROADCAST 34.711 MB/S 0.050 SEC =
= GLOBAL SUMMATION 96.085 MB/S 0.540 SEC =
= GLOBAL MULTIPLICATION 0.000 MB/S 0.001 SEC =
= ALL TO ALL COMM 901.956 MB/S 35.711 SEC =
= SYNCHRONISATION 0.010 SEC =
================================================================
--0-1840122182-1115439036=:22910
Content-Type: text/plain; name="2-Cs-wave.out"
Content-Description: 3131717148-2-Cs-wave.out
Content-Disposition: inline; filename="2-Cs-wave.out"
PROGRAM CPMD STARTED AT: Wed May 4 09:14:18 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: 2324
SINGLE POINT DENSITY OPTIMIZATION
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 1000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 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
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: 0.64 SECONDS
*** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 39396/ 68604 kBYTES
***
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 39568/ 88712 kBYTES
***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 43900/ 92884 kBYTES
***
ATRHO| CHARGE(R-SPACE): 22.000000 (G-SPACE): 22.000000
****************************************************************
* 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
CPU TIME FOR WAVEFUNCTION INITIALIZATION: 5.55 SECONDS
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 62044/ 89084 kBYTES
***
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 22.000000
IN R-SPACE = 22.000000
(K+E1+L+N+X) TOTAL ENERGY = 2.47731120 A.U.
(K) KINETIC ENERGY = 2.48994855 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -2.61554606 A.U.
(S) ESELF = 7.31394181 A.U.
(R) ESR = 0.10380725 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.42166017 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 5.72941810 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -3.54816955 A.U.
NFI GEMAX CNORM ETOT DETOT TCPU
1 1.461E-01 3.266E-03 2.477311 0.000E+00 1.74
2 9.839E-02 2.060E-03 0.089393 -2.388E+00 1.76
3 7.932E-02 1.747E-03 -0.780041 -8.694E-01 1.77
4 5.844E-02 1.571E-03 -1.422750 -6.427E-01 1.76
5 6.384E-02 1.346E-03 -2.121011 -6.983E-01 1.79
6 7.901E-02 1.149E-03 -2.636236 -5.152E-01 1.80
7 7.920E-02 1.051E-03 -3.001681 -3.654E-01 1.80
8 9.744E-02 9.323E-04 -3.337927 -3.362E-01 1.82
9 7.639E-02 7.305E-04 -3.650576 -3.126E-01 1.84
10 5.046E-02 5.468E-04 -3.874157 -2.236E-01 1.85
11 5.354E-02 5.789E-04 -3.951021 -7.686E-02 1.86
12 4.835E-02 4.703E-04 -4.035557 -8.454E-02 1.84
13 4.514E-02 4.485E-04 -4.101641 -6.608E-02 1.85
14 3.087E-02 3.500E-04 -4.176664 -7.502E-02 1.85
15 9.677E-03 3.099E-04 -4.240485 -6.382E-02 1.86
16 1.684E-02 2.781E-04 -4.273165 -3.268E-02 1.85
17 1.112E-02 2.736E-04 -4.302292 -2.913E-02 1.85
18 1.137E-02 2.630E-04 -4.333236 -3.094E-02 1.86
19 1.060E-02 2.550E-04 -4.350823 -1.759E-02 1.86
20 1.078E-02 2.524E-04 -4.364080 -1.326E-02 1.86
21 1.113E-02 2.529E-04 -4.378637 -1.456E-02 1.85
22 1.132E-02 2.536E-04 -4.383314 -4.677E-03 1.86
23 1.150E-02 2.530E-04 -4.383756 -4.424E-04 1.84
24 1.151E-02 2.577E-04 -4.386974 -3.218E-03 1.85
25 1.094E-02 2.775E-04 -4.366088 2.089E-02 1.85
26 9.461E-03 3.128E-04 -4.331030 3.506E-02 1.84
27 7.942E-03 2.233E-04 -4.311513 1.952E-02 1.85
28 6.035E-03 2.197E-04 -4.296927 1.459E-02 1.85
29 5.041E-03 1.692E-04 -4.295368 1.558E-03 1.84
30 4.130E-03 1.482E-04 -4.296180 -8.113E-04 1.86
31 3.503E-03 1.291E-04 -4.303461 -7.281E-03 1.85
32 4.262E-03 1.187E-04 -4.309782 -6.321E-03 1.84
33 2.835E-03 1.103E-04 -4.317685 -7.903E-03 1.84
34 3.131E-03 9.718E-05 -4.328041 -1.036E-02 1.86
35 3.363E-03 8.942E-05 -4.335774 -7.732E-03 1.85
36 2.475E-03 8.017E-05 -4.342252 -6.478E-03 1.85
37 2.253E-03 7.566E-05 -4.346831 -4.579E-03 1.86
38 2.339E-03 7.532E-05 -4.348480 -1.649E-03 1.84
39 2.306E-03 7.501E-05 -4.348047 4.336E-04 1.85
40 2.288E-03 8.014E-05 -4.347242 8.042E-04 1.86
41 2.135E-03 7.415E-05 -4.347356 -1.136E-04 1.87
42 2.124E-03 6.402E-05 -4.348488 -1.132E-03 1.86
43 2.128E-03 6.178E-05 -4.350592 -2.104E-03 1.86
44 2.159E-03 6.117E-05 -4.351557 -9.651E-04 1.89
45 2.162E-03 6.106E-05 -4.351849 -2.921E-04 1.86
46 2.171E-03 6.144E-05 -4.352063 -2.138E-04 1.87
47 2.173E-03 6.151E-05 -4.352112 -4.910E-05 1.86
48 2.169E-03 6.142E-05 -4.351926 1.862E-04 1.85
49 2.104E-03 6.891E-05 -4.351284 6.425E-04 1.87
50 2.115E-03 6.517E-05 -4.351326 -4.211E-05 1.86
51 7.797E-03 3.695E-04 -4.363399 -1.207E-02 1.86
ODIIS| Insufficient progress; reset!
52 2.253E-03 7.678E-05 -4.352151 1.125E-02 1.72
53 2.249E-03 6.552E-05 -4.353236 -1.085E-03 1.75
54 2.251E-03 6.417E-05 -4.353623 -3.872E-04 1.75
55 2.208E-03 6.200E-05 -4.352184 1.439E-03 1.77
56 2.121E-03 5.872E-05 -4.349783 2.401E-03 1.80
57 2.073E-03 5.601E-05 -4.349091 6.920E-04 1.79
58 2.009E-03 5.458E-05 -4.349640 -5.495E-04 1.81
59 2.003E-03 5.412E-05 -4.351414 -1.773E-03 1.83
60 2.011E-03 5.370E-05 -4.351888 -4.745E-04 1.84
61 1.999E-03 5.398E-05 -4.351537 3.510E-04 1.86
62 1.974E-03 5.503E-05 -4.350978 5.585E-04 1.85
63 1.861E-03 4.965E-05 -4.350822 1.567E-04 1.86
64 1.718E-03 4.481E-05 -4.351450 -6.281E-04 1.85
65 1.891E-03 4.252E-05 -4.352269 -8.188E-04 1.85
66 1.508E-03 3.938E-05 -4.353488 -1.220E-03 1.85
67 1.406E-03 3.665E-05 -4.355233 -1.744E-03 1.86
68 1.390E-03 3.443E-05 -4.356347 -1.114E-03 1.84
69 1.403E-03 3.356E-05 -4.356880 -5.330E-04 1.84
70 1.428E-03 3.355E-05 -4.357177 -2.968E-04 1.86
71 1.412E-03 3.344E-05 -4.357024 1.524E-04 1.86
72 1.326E-03 3.575E-05 -4.357093 -6.859E-05 1.85
73 1.266E-03 3.188E-05 -4.357472 -3.793E-04 1.85
74 1.258E-03 3.065E-05 -4.358002 -5.302E-04 1.85
75 1.256E-03 3.075E-05 -4.358308 -3.057E-04 1.85
76 1.236E-03 3.125E-05 -4.358177 1.307E-04 1.85
77 1.169E-03 3.464E-05 -4.358060 1.177E-04 1.86
78 1.102E-03 3.237E-05 -4.358027 3.213E-05 1.85
79 1.100E-03 2.780E-05 -4.358208 -1.801E-04 1.86
80 1.093E-03 2.898E-05 -4.358509 -3.018E-04 1.85
81 1.098E-03 2.774E-05 -4.358584 -7.473E-05 1.86
82 1.088E-03 2.792E-05 -4.358585 -9.486E-07 1.86
83 1.053E-03 2.883E-05 -4.358575 1.017E-05 1.85
84 1.050E-03 2.827E-05 -4.358612 -3.707E-05 1.85
85 1.222E-03 1.053E-04 -4.357480 1.131E-03 1.86
ODIIS| Insufficient progress; reset!
86 1.066E-03 2.780E-05 -4.358671 -1.190E-03 1.73
87 1.081E-03 2.789E-05 -4.358887 -2.162E-04 1.74
88 1.080E-03 2.786E-05 -4.358857 3.033E-05 1.76
89 1.065E-03 2.697E-05 -4.358501 3.554E-04 1.77
90 1.046E-03 2.628E-05 -4.358333 1.681E-04 1.79
91 1.033E-03 2.587E-05 -4.358352 -1.939E-05 1.81
92 1.026E-03 2.585E-05 -4.358531 -1.782E-04 1.81
93 1.033E-03 2.586E-05 -4.358577 -4.635E-05 1.81
94 1.002E-03 2.693E-05 -4.358304 2.728E-04 1.84
95 1.017E-03 5.164E-05 -4.357021 1.283E-03 1.86
96 1.090E-03 6.268E-05 -4.356810 2.113E-04 1.85
ODIIS| Insufficient progress; reset!
97 1.170E-03 9.008E-05 -4.358966 -2.156E-03 1.73
98 9.613E-04 2.731E-05 -4.359289 -3.234E-04 1.74
99 1.003E-03 2.529E-05 -4.359395 -1.051E-04 1.76
100 1.161E-03 2.469E-05 -4.359522 -1.270E-04 1.77
101 1.088E-03 2.456E-05 -4.359476 4.532E-05 1.78
102 9.085E-04 2.384E-05 -4.359301 1.757E-04 1.78
103 8.647E-04 2.289E-05 -4.359211 8.924E-05 1.81
104 8.318E-04 2.197E-05 -4.359241 -2.999E-05 1.83
105 8.574E-04 2.189E-05 -4.359365 -1.236E-04 1.84
106 8.576E-04 2.189E-05 -4.359366 -1.353E-06 1.86
107 8.583E-04 2.215E-05 -4.359373 -7.124E-06 1.85
108 8.582E-04 2.214E-05 -4.359373 5.275E-07 1.84
109 8.569E-04 2.236E-05 -4.359380 -7.250E-06 1.85
110 8.544E-04 2.266E-05 -4.359375 4.985E-06 1.85
111 8.523E-04 2.241E-05 -4.359354 2.156E-05 1.84
112 8.499E-04 2.294E-05 -4.359317 3.694E-05 1.86
ODIIS| Insufficient progress; reset!
113 8.186E-04 2.471E-05 -4.359137 1.793E-04 1.72
114 8.069E-04 2.102E-05 -4.359267 -1.294E-04 1.73
115 8.064E-04 2.104E-05 -4.359332 -6.507E-05 1.76
116 8.078E-04 2.106E-05 -4.359345 -1.279E-05 1.77
117 7.999E-04 2.119E-05 -4.359251 9.323E-05 1.78
118 7.817E-04 3.402E-05 -4.358503 7.480E-04 1.79
119 7.676E-04 3.262E-05 -4.358462 4.124E-05 1.80
120 8.584E-04 4.346E-05 -4.359335 -8.726E-04 1.81
121 7.640E-04 2.236E-05 -4.359018 3.171E-04 1.84
122 7.386E-04 2.054E-05 -4.358857 1.602E-04 1.85
123 7.449E-04 2.150E-05 -4.358652 2.051E-04 1.85
ODIIS| Insufficient progress; reset!
124 7.354E-04 1.977E-05 -4.358592 6.010E-05 1.72
125 7.276E-04 1.933E-05 -4.358701 -1.090E-04 1.75
126 7.267E-04 1.930E-05 -4.358768 -6.655E-05 1.75
127 7.252E-04 1.932E-05 -4.358884 -1.159