[CP2K-user] [CP2K:21803] Cholesky decomposition failed
Dat Ho
dathilos at gmail.com
Mon Sep 8 09:14:00 UTC 2025
Dear all,
I am trying to perform ab initio MD simulations on a plain water box
containing 512 water molecules using the PW6B95 functional. The same input
works flawlessly for smaller boxes containing 64, 128 or 265 molecules, but
I can't seem to get it to work for 512 molecules. I always get the error
message 'Cholesky decomposition failed'. Can anyone spot an error in the
input? Also, what does this error message mean in detail?
Any help would be much appreciated!
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*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: H2O-512-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 50
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-08-25 18:24:37.569
***** ** *** *** ** PROGRAM STARTED ON cm4r15c06s03
** **** ****** PROGRAM STARTED BY di35heh
***** ** ** ** ** PROGRAM PROCESS ID 118541
**** ** ******* ** PROGRAM STARTED IN /dss/dsshome1/03/di35heh/H2O-512/pw6b
95d3/HF_34/H2O/md1
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number:
CP2K| cp2kflags: omp libint fftw3 fftw3_mkl libxc parallel scalapack xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2025-08-01 16:39:38
CP2K| Program compiled on cm4devel
CP2K| Program compiled for x86_64
CP2K| Data directory path /dss/lrzsys/sys/spack/release/24.4.0/opt/icelake/c
CP2K| Input file name H2O_512.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-512
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 50
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8480+
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527995964 527995964 527995964 527995964
MEMORY| MemFree 414469676 414469676 414469676 414469676
MEMORY| Buffers 6308 6308 6308 6308
MEMORY| Cached 81219616 81219616 81219616 81219616
MEMORY| Slab 1863228 1863228 1863228 1863228
MEMORY| SReclaimable 487468 487468 487468 487468
MEMORY| MemLikelyFree 496183068 496183068 496183068 496183068
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 15369.530104
CELL_TOP| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_TOP| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_TOP| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 15369.530104
CELL| Vector a [angstrom]: 24.863 0.000 0.000 |a| = 24.863000
CELL| Vector b [angstrom]: 0.000 24.863 0.000 |b| = 24.863000
CELL| Vector c [angstrom]: 0.000 0.000 24.863 |c| = 24.863000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 15369.530104
CELL_REF| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_REF| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_REF| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
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** ####### ##### ## ##### ## ## #### ## ##### ## **
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** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
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DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_MGGA_XC_PW6B95:
FUNCTIONAL| [1] Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005),
FUNCTIONAL| doi: 10.1021/jp050536c
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| a1 Damping Factor: 0.4145
vdW POTENTIAL| s8 Scaling Factor: 1.2177
vdW POTENTIAL| a2 Damping Factor: 4.8593
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 600.0
QS| Multi grid cutoff [a.u.]: 1) grid level 600.0
QS| 2) grid level 200.0
QS| 3) grid level 66.7
QS| 4) grid level 22.2
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 40.0
QS| Interaction thresholds: eps_pgf_orb: 3.2E-08
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-17
QS| eps_rho_gspace: 1.0E-15
QS| eps_rho_rspace: 1.0E-15
QS| eps_gvg_rspace: 3.2E-08
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 3.2E-10
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 512
Orbital Basis Set TZV2P-MOLOPT-GTH-q6
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 12.015955 1.228006
5.108150 1.271453
2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 8
Number of spherical basis functions: 8
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.270610 0.267404
2 1 1s 0.884930 0.707256
8.504090 -0.906597
3 1 1px 0.310400 0.330250
3 1 1py 0.310400 0.330250
3 1 1pz 0.310400 0.330250
4 1 1px 1.382560 1.756990
6.082640 3.818529
4 1 1py 1.382560 1.756990
6.082640 3.818529
4 1 1pz 1.382560 1.756990
6.082640 3.818529
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE0-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.214783
Electronic configuration (s p d ...): 2 4 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.246710 -16.655333 2.508548
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.221002 18.343705
2. Atomic kind: H Number of atoms: 1024
Orbital Basis Set TZV2P-MOLOPT-GTH-q1
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 9
Number of spherical basis functions: 9
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 11.478000 -0.079256
3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 4s 11.478000 -0.246880
3.700759 0.023016
1.446884 -1.109374
0.716815 1.524652
0.247919 -0.227968
0.066918 -0.037343
0.021708 0.005696
1 4 3px 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3py 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3pz 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 5 4px 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4py 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4pz 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 2
Number of spherical basis functions: 2
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.404894
3.585030 0.334062
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 1536
- Shell sets: 1536
- Shells: 9216
- Primitive Cartesian functions: 10752
- Cartesian basis functions: 21504
- Spherical basis functions: 20480
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 4096
- Shells: 4096
- Primitive Cartesian functions: 6144
- Cartesian basis functions: 6144
- Spherical basis functions: 6144
Maximum angular momentum 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 5.291182 6.527741 6.979661 6.0000 15.9994
2 1 O 8 4.703563 4.911807 8.978059 6.0000 15.9994
3 1 O 8 3.879213 17.735230 16.693005 6.0000 15.9994
4 1 O 8 10.863062 14.125051 12.721518 6.0000 15.9994
5 1 O 8 22.452642 5.853954 5.881484 6.0000 15.9994
6 1 O 8 24.326573 1.180307 9.848320 6.0000 15.9994
7 1 O 8 2.305854 23.284409 5.971235 6.0000 15.9994
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619 2 H 1 9.023844 11.732346 12.194500 1.0000 1.0079
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621 2 H 1 9.325773 23.589264 3.025877 1.0000 1.0079
622 2 H 1 10.440060 22.958157 2.214999 1.0000 1.0079
623 2 H 1 1.392438 5.770710 5.299976 1.0000 1.0079
624 2 H 1 1.003833 7.069524 4.572999 1.0000 1.0079
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627 2 H 1 21.455298 0.645627 2.121993 1.0000 1.0079
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635 2 H 1 10.194805 11.400961 10.267791 1.0000 1.0079
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645 2 H 1 22.808566 13.802842 12.257196 1.0000 1.0079
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650 2 H 1 1.946494 2.591439 20.798819 1.0000 1.0079
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652 2 H 1 7.203871 5.093471 13.427305 1.0000 1.0079
653 2 H 1 6.038191 23.120776 22.780302 1.0000 1.0079
654 2 H 1 7.601406 23.023033 23.182993 1.0000 1.0079
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661 2 H 1 1.215733 3.083339 14.372113 1.0000 1.0079
662 2 H 1 -0.095923 3.726621 14.597732 1.0000 1.0079
663 2 H 1 22.144870 9.424837 20.046183 1.0000 1.0079
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665 2 H 1 8.189942 13.427006 11.181200 1.0000 1.0079
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667 2 H 1 8.106263 3.816814 14.716725 1.0000 1.0079
668 2 H 1 9.139903 4.850346 14.259219 1.0000 1.0079
669 2 H 1 2.443056 24.321629 18.373685 1.0000 1.0079
670 2 H 1 1.366587 23.319587 18.056416 1.0000 1.0079
671 2 H 1 5.549601 7.575900 17.793013 1.0000 1.0079
672 2 H 1 6.661591 6.759459 18.055463 1.0000 1.0079
673 2 H 1 20.984509 22.763871 18.970339 1.0000 1.0079
674 2 H 1 22.217002 23.184335 18.270237 1.0000 1.0079
675 2 H 1 8.005805 24.409335 19.040499 1.0000 1.0079
676 2 H 1 8.380206 24.742631 17.552873 1.0000 1.0079
677 2 H 1 1.841796 18.533462 19.993419 1.0000 1.0079
678 2 H 1 1.779207 17.412662 21.027408 1.0000 1.0079
679 2 H 1 5.006334 -0.414264 -0.502492 1.0000 1.0079
680 2 H 1 4.795973 1.062971 -0.227549 1.0000 1.0079
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682 2 H 1 7.326268 9.743167 10.294287 1.0000 1.0079
683 2 H 1 3.063825 9.001852 13.496281 1.0000 1.0079
684 2 H 1 2.357408 9.577614 14.794554 1.0000 1.0079
685 2 H 1 12.524760 10.915785 19.016724 1.0000 1.0079
686 2 H 1 13.023800 9.852044 17.952418 1.0000 1.0079
687 2 H 1 4.460755 9.808414 19.253463 1.0000 1.0079
688 2 H 1 3.029288 9.122175 19.423761 1.0000 1.0079
689 2 H 1 1.438584 23.193038 22.707553 1.0000 1.0079
690 2 H 1 1.982967 24.391164 21.883793 1.0000 1.0079
691 2 H 1 7.899616 17.237394 17.116783 1.0000 1.0079
692 2 H 1 8.815791 17.592904 16.113990 1.0000 1.0079
693 2 H 1 7.708467 10.355341 17.054914 1.0000 1.0079
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695 2 H 1 11.189981 4.806770 16.214503 1.0000 1.0079
696 2 H 1 11.732968 6.331702 16.072157 1.0000 1.0079
697 2 H 1 10.653692 7.219462 17.918711 1.0000 1.0079
698 2 H 1 9.196705 7.232587 17.564261 1.0000 1.0079
699 2 H 1 5.186014 7.844768 23.223858 1.0000 1.0079
700 2 H 1 5.068878 7.156398 21.882285 1.0000 1.0079
701 2 H 1 22.108821 7.701628 1.230693 1.0000 1.0079
702 2 H 1 21.247815 8.907281 1.331775 1.0000 1.0079
703 2 H 1 6.159585 9.096092 19.341981 1.0000 1.0079
704 2 H 1 6.424571 10.423091 18.657872 1.0000 1.0079
705 2 H 1 2.242777 13.379377 15.562050 1.0000 1.0079
706 2 H 1 3.413115 14.246993 15.397372 1.0000 1.0079
707 2 H 1 5.307391 21.443523 19.962120 1.0000 1.0079
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709 2 H 1 4.268006 23.024479 14.803799 1.0000 1.0079
710 2 H 1 5.746755 23.098181 14.164842 1.0000 1.0079
711 2 H 1 13.369709 4.331028 15.291583 1.0000 1.0079
712 2 H 1 13.909676 3.108543 15.914037 1.0000 1.0079
713 2 H 1 23.298698 14.983159 14.731225 1.0000 1.0079
714 2 H 1 23.182525 13.555890 14.142563 1.0000 1.0079
715 2 H 1 5.881493 2.590296 21.108739 1.0000 1.0079
716 2 H 1 4.990373 1.674972 20.251155 1.0000 1.0079
717 2 H 1 12.440191 12.960026 20.073807 1.0000 1.0079
718 2 H 1 11.987667 12.271960 21.263212 1.0000 1.0079
719 2 H 1 10.387001 8.898596 24.615699 1.0000 1.0079
720 2 H 1 11.922679 8.396113 24.733608 1.0000 1.0079
721 2 H 1 8.002593 5.013640 17.721960 1.0000 1.0079
722 2 H 1 7.840941 5.506755 16.301393 1.0000 1.0079
723 2 H 1 4.174648 22.179714 23.631280 1.0000 1.0079
724 2 H 1 3.539312 23.532913 23.432704 1.0000 1.0079
725 2 H 1 9.924428 13.113563 16.779323 1.0000 1.0079
726 2 H 1 9.528179 14.534819 16.155667 1.0000 1.0079
727 2 H 1 3.669327 5.725921 19.917182 1.0000 1.0079
728 2 H 1 4.892811 6.567115 19.792289 1.0000 1.0079
729 2 H 1 23.341418 2.878169 20.116675 1.0000 1.0079
730 2 H 1 23.630348 3.650933 18.873087 1.0000 1.0079
731 2 H 1 24.258485 8.602315 22.799423 1.0000 1.0079
732 2 H 1 24.203164 9.100878 24.192676 1.0000 1.0079
733 2 H 1 9.096938 0.280229 22.383560 1.0000 1.0079
734 2 H 1 8.457386 0.920236 21.155828 1.0000 1.0079
735 2 H 1 -0.066498 4.634130 11.331683 1.0000 1.0079
736 2 H 1 0.951153 4.650607 12.519756 1.0000 1.0079
737 2 H 1 22.990710 6.316720 16.740434 1.0000 1.0079
738 2 H 1 22.770033 7.352034 15.667038 1.0000 1.0079
739 2 H 1 10.056495 1.030593 18.554650 1.0000 1.0079
740 2 H 1 11.320750 1.360638 17.586268 1.0000 1.0079
741 2 H 1 11.038082 3.657535 1.871932 1.0000 1.0079
742 2 H 1 11.839969 4.625522 1.077035 1.0000 1.0079
743 2 H 1 6.330726 7.189113 10.778171 1.0000 1.0079
744 2 H 1 6.023837 6.101650 11.847986 1.0000 1.0079
745 2 H 1 -0.525548 5.796839 22.354355 1.0000 1.0079
746 2 H 1 0.043674 4.391073 22.227659 1.0000 1.0079
747 2 H 1 3.650977 8.259431 1.976715 1.0000 1.0079
748 2 H 1 5.056419 7.698545 2.272901 1.0000 1.0079
749 2 H 1 17.202656 2.318274 1.630671 1.0000 1.0079
750 2 H 1 16.529461 1.069836 2.442970 1.0000 1.0079
751 2 H 1 3.876623 16.892846 11.009540 1.0000 1.0079
752 2 H 1 3.306029 15.990351 9.927642 1.0000 1.0079
753 2 H 1 8.188760 6.446308 21.867038 1.0000 1.0079
754 2 H 1 8.080947 5.636159 23.181308 1.0000 1.0079
755 2 H 1 5.123031 23.711926 17.430138 1.0000 1.0079
756 2 H 1 5.730941 23.082040 18.685545 1.0000 1.0079
757 2 H 1 11.795782 11.704162 16.464411 1.0000 1.0079
758 2 H 1 10.533219 11.129149 16.854274 1.0000 1.0079
759 2 H 1 2.988678 9.680012 17.233276 1.0000 1.0079
760 2 H 1 1.672217 8.888323 17.137667 1.0000 1.0079
761 2 H 1 4.705441 5.962980 25.132292 1.0000 1.0079
762 2 H 1 4.814876 5.417110 23.605108 1.0000 1.0079
763 2 H 1 9.887035 13.521451 22.520301 1.0000 1.0079
764 2 H 1 9.885332 13.984929 21.094480 1.0000 1.0079
765 2 H 1 9.938990 3.221782 18.117696 1.0000 1.0079
766 2 H 1 9.007614 3.586135 19.290603 1.0000 1.0079
767 2 H 1 16.850172 6.122859 23.371841 1.0000 1.0079
768 2 H 1 16.876114 7.276829 24.379651 1.0000 1.0079
769 2 H 1 22.808026 19.663627 14.175244 1.0000 1.0079
770 2 H 1 23.701725 19.659377 15.526658 1.0000 1.0079
771 2 H 1 23.333504 22.549582 22.292178 1.0000 1.0079
772 2 H 1 23.952812 21.273560 22.553299 1.0000 1.0079
773 2 H 1 4.181894 5.745008 5.023030 1.0000 1.0079
774 2 H 1 5.064461 4.554922 5.135155 1.0000 1.0079
775 2 H 1 12.756727 25.334878 7.230512 1.0000 1.0079
776 2 H 1 11.349617 25.478913 7.777505 1.0000 1.0079
777 2 H 1 3.087495 20.491022 22.629559 1.0000 1.0079
778 2 H 1 3.724729 19.995787 24.019100 1.0000 1.0079
779 2 H 1 5.305537 17.081732 -0.156201 1.0000 1.0079
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781 2 H 1 22.647948 8.955338 14.106308 1.0000 1.0079
782 2 H 1 23.025487 7.645109 13.413481 1.0000 1.0079
783 2 H 1 12.864101 25.089365 3.275729 1.0000 1.0079
784 2 H 1 11.863240 23.871998 3.533506 1.0000 1.0079
785 2 H 1 9.429512 11.980399 14.783208 1.0000 1.0079
786 2 H 1 8.571912 13.104151 14.165391 1.0000 1.0079
787 2 H 1 11.439969 17.217960 7.488219 1.0000 1.0079
788 2 H 1 12.984001 17.322749 7.447361 1.0000 1.0079
789 2 H 1 4.451122 1.002952 7.345865 1.0000 1.0079
790 2 H 1 4.994098 2.485377 7.371045 1.0000 1.0079
791 2 H 1 24.047523 19.978576 5.039111 1.0000 1.0079
792 2 H 1 24.041291 18.915558 3.985666 1.0000 1.0079
793 2 H 1 11.315661 2.264013 4.620744 1.0000 1.0079
794 2 H 1 12.089304 1.504423 5.680970 1.0000 1.0079
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796 2 H 1 8.299366 8.204193 1.782354 1.0000 1.0079
797 2 H 1 20.136922 9.021458 6.488993 1.0000 1.0079
798 2 H 1 19.624187 9.889520 7.558493 1.0000 1.0079
799 2 H 1 2.830248 3.880062 5.210447 1.0000 1.0079
800 2 H 1 2.236650 3.212926 6.419429 1.0000 1.0079
801 2 H 1 25.348094 17.748979 9.568850 1.0000 1.0079
802 2 H 1 24.677260 17.073038 10.854073 1.0000 1.0079
803 2 H 1 7.484998 21.542647 14.443140 1.0000 1.0079
804 2 H 1 8.327420 22.416083 13.400432 1.0000 1.0079
805 2 H 1 3.998183 11.359464 3.467318 1.0000 1.0079
806 2 H 1 4.784295 12.329265 4.586091 1.0000 1.0079
807 2 H 1 24.293138 14.858387 3.431811 1.0000 1.0079
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809 2 H 1 9.237436 19.574204 0.400994 1.0000 1.0079
810 2 H 1 10.102148 19.399585 1.666641 1.0000 1.0079
811 2 H 1 4.556855 14.702956 19.131768 1.0000 1.0079
812 2 H 1 5.911545 13.915448 18.943113 1.0000 1.0079
813 2 H 1 2.739592 24.249147 1.728784 1.0000 1.0079
814 2 H 1 1.618926 23.882974 0.572962 1.0000 1.0079
815 2 H 1 9.992036 18.776840 8.733934 1.0000 1.0079
816 2 H 1 10.315648 18.152086 10.165339 1.0000 1.0079
817 2 H 1 18.854852 9.783847 2.071363 1.0000 1.0079
818 2 H 1 19.691900 10.681370 1.165332 1.0000 1.0079
819 2 H 1 5.792441 23.128944 7.017616 1.0000 1.0079
820 2 H 1 7.000364 22.893415 6.058875 1.0000 1.0079
821 2 H 1 14.109110 22.560517 1.520808 1.0000 1.0079
822 2 H 1 12.913939 23.590284 1.465899 1.0000 1.0079
823 2 H 1 8.984402 16.394317 14.329737 1.0000 1.0079
824 2 H 1 8.018452 16.832589 13.289039 1.0000 1.0079
825 2 H 1 8.645847 15.971549 3.385223 1.0000 1.0079
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827 2 H 1 9.323036 21.806151 9.969427 1.0000 1.0079
828 2 H 1 10.010891 20.459924 10.284877 1.0000 1.0079
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830 2 H 1 4.117332 -0.166957 13.067695 1.0000 1.0079
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832 2 H 1 16.923328 14.753956 12.381421 1.0000 1.0079
833 2 H 1 4.531108 22.666365 3.793670 1.0000 1.0079
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840 2 H 1 7.165003 15.166442 8.435792 1.0000 1.0079
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842 2 H 1 24.242223 21.339963 2.761832 1.0000 1.0079
843 2 H 1 0.564969 10.956699 12.146748 1.0000 1.0079
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849 2 H 1 2.597271 17.900205 8.473767 1.0000 1.0079
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861 2 H 1 6.146563 21.050708 10.756746 1.0000 1.0079
862 2 H 1 6.700683 21.943922 11.893093 1.0000 1.0079
863 2 H 1 24.920700 12.561783 4.601892 1.0000 1.0079
864 2 H 1 23.782942 11.979319 5.581971 1.0000 1.0079
865 2 H 1 23.896193 19.412092 18.333720 1.0000 1.0079
866 2 H 1 25.348751 19.612776 17.776770 1.0000 1.0079
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871 2 H 1 3.625906 16.247211 17.784648 1.0000 1.0079
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875 2 H 1 10.348389 0.124629 11.848556 1.0000 1.0079
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878 2 H 1 15.306089 11.708493 3.153586 1.0000 1.0079
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880 2 H 1 19.633505 17.538983 25.007737 1.0000 1.0079
881 2 H 1 6.738729 17.581838 10.938324 1.0000 1.0079
882 2 H 1 5.820698 16.226330 10.845915 1.0000 1.0079
883 2 H 1 1.691773 12.847980 18.198528 1.0000 1.0079
884 2 H 1 2.277981 14.115384 18.816051 1.0000 1.0079
885 2 H 1 13.851228 18.268861 4.647193 1.0000 1.0079
886 2 H 1 13.981157 17.809865 3.165020 1.0000 1.0079
887 2 H 1 2.863783 0.502214 9.610886 1.0000 1.0079
888 2 H 1 3.062566 1.137716 11.043898 1.0000 1.0079
889 2 H 1 2.223149 22.053409 15.287041 1.0000 1.0079
890 2 H 1 2.896605 22.783818 16.443463 1.0000 1.0079
891 2 H 1 10.619077 5.864562 12.599408 1.0000 1.0079
892 2 H 1 10.905926 4.344591 12.525916 1.0000 1.0079
893 2 H 1 8.138195 19.489699 10.601599 1.0000 1.0079
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901 2 H 1 6.614417 20.466142 3.068264 1.0000 1.0079
902 2 H 1 7.988431 20.414922 2.421022 1.0000 1.0079
903 2 H 1 15.161341 1.535078 25.664550 1.0000 1.0079
904 2 H 1 14.483840 0.611080 24.629703 1.0000 1.0079
905 2 H 1 24.152715 15.499778 16.743544 1.0000 1.0079
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910 2 H 1 5.514787 13.754205 14.701976 1.0000 1.0079
911 2 H 1 13.443091 15.382420 20.170626 1.0000 1.0079
912 2 H 1 13.229140 15.928766 21.655562 1.0000 1.0079
913 2 H 1 10.298726 10.959703 2.101824 1.0000 1.0079
914 2 H 1 9.295527 10.118729 1.232189 1.0000 1.0079
915 2 H 1 11.215468 17.826645 18.770376 1.0000 1.0079
916 2 H 1 10.502304 16.940201 17.787874 1.0000 1.0079
917 2 H 1 2.758619 16.751944 13.100534 1.0000 1.0079
918 2 H 1 4.231874 17.388928 13.406803 1.0000 1.0079
919 2 H 1 21.475014 19.099508 18.716336 1.0000 1.0079
920 2 H 1 22.098605 17.929790 18.015167 1.0000 1.0079
921 2 H 1 4.745739 6.021326 16.092428 1.0000 1.0079
922 2 H 1 3.506370 6.848774 16.327200 1.0000 1.0079
923 2 H 1 7.554389 1.829582 13.986719 1.0000 1.0079
924 2 H 1 6.355336 2.501583 14.439800 1.0000 1.0079
925 2 H 1 19.748194 16.450977 21.371734 1.0000 1.0079
926 2 H 1 18.475750 17.312922 21.438888 1.0000 1.0079
927 2 H 1 0.924660 17.493918 16.859664 1.0000 1.0079
928 2 H 1 2.151658 18.391919 16.825194 1.0000 1.0079
929 2 H 1 20.811851 10.225489 21.956926 1.0000 1.0079
930 2 H 1 21.234554 8.942840 22.489229 1.0000 1.0079
931 2 H 1 8.377313 11.752248 20.636236 1.0000 1.0079
932 2 H 1 9.835185 11.529949 21.230549 1.0000 1.0079
933 2 H 1 2.507424 14.681169 22.449743 1.0000 1.0079
934 2 H 1 2.420400 13.363019 21.873260 1.0000 1.0079
935 2 H 1 5.616586 10.059553 -0.066229 1.0000 1.0079
936 2 H 1 5.313604 8.833717 0.841518 1.0000 1.0079
937 2 H 1 8.659887 -0.157096 5.252954 1.0000 1.0079
938 2 H 1 8.429049 0.543038 6.548315 1.0000 1.0079
939 2 H 1 3.154731 19.135450 12.404761 1.0000 1.0079
940 2 H 1 3.752649 20.515561 12.840039 1.0000 1.0079
941 2 H 1 7.511400 20.734258 18.760615 1.0000 1.0079
942 2 H 1 8.608896 19.864453 18.051020 1.0000 1.0079
943 2 H 1 11.595709 22.099618 0.582526 1.0000 1.0079
944 2 H 1 10.159603 21.536698 0.805867 1.0000 1.0079
945 2 H 1 1.346455 5.139079 15.435348 1.0000 1.0079
946 2 H 1 0.379542 6.169689 15.798307 1.0000 1.0079
947 2 H 1 4.262495 20.710346 16.204328 1.0000 1.0079
948 2 H 1 5.002901 20.951460 17.349452 1.0000 1.0079
949 2 H 1 12.931925 23.738602 10.458769 1.0000 1.0079
950 2 H 1 13.798242 24.483184 9.490884 1.0000 1.0079
951 2 H 1 10.646484 23.223878 12.779557 1.0000 1.0079
952 2 H 1 10.060836 21.834582 12.377192 1.0000 1.0079
953 2 H 1 10.322142 21.626908 14.680939 1.0000 1.0079
954 2 H 1 9.550673 21.012543 15.886788 1.0000 1.0079
955 2 H 1 2.696044 1.510895 25.042505 1.0000 1.0079
956 2 H 1 3.233766 2.888551 24.973798 1.0000 1.0079
957 2 H 1 21.604282 19.484063 24.875410 1.0000 1.0079
958 2 H 1 23.060440 19.368273 24.897283 1.0000 1.0079
959 2 H 1 11.638259 14.971937 22.623053 1.0000 1.0079
960 2 H 1 12.657289 15.293585 23.798163 1.0000 1.0079
961 2 H 1 9.880375 22.981819 7.436970 1.0000 1.0079
962 2 H 1 8.359495 23.054021 7.903028 1.0000 1.0079
963 2 H 1 9.473895 10.909631 18.754164 1.0000 1.0079
964 2 H 1 9.581068 9.509508 18.123604 1.0000 1.0079
965 2 H 1 16.540364 13.888108 14.574315 1.0000 1.0079
966 2 H 1 17.879230 14.137901 15.211759 1.0000 1.0079
967 2 H 1 11.617302 7.636373 22.283118 1.0000 1.0079
968 2 H 1 12.916460 7.503643 21.475728 1.0000 1.0079
969 2 H 1 0.669398 20.878682 13.930146 1.0000 1.0079
970 2 H 1 0.752582 22.409796 14.199811 1.0000 1.0079
971 2 H 1 8.572556 15.419244 20.004108 1.0000 1.0079
972 2 H 1 9.451033 14.491078 19.126659 1.0000 1.0079
973 2 H 1 13.642978 17.441954 16.984788 1.0000 1.0079
974 2 H 1 13.467114 18.766541 17.780366 1.0000 1.0079
975 2 H 1 11.668815 21.067828 23.145841 1.0000 1.0079
976 2 H 1 10.899831 19.850094 23.591705 1.0000 1.0079
977 2 H 1 3.373266 12.237489 20.516822 1.0000 1.0079
978 2 H 1 2.981037 10.991224 21.339027 1.0000 1.0079
979 2 H 1 4.879149 11.926258 24.239434 1.0000 1.0079
980 2 H 1 3.857869 11.631126 23.295628 1.0000 1.0079
981 2 H 1 6.281864 18.765648 24.269879 1.0000 1.0079
982 2 H 1 5.503690 19.325843 25.488811 1.0000 1.0079
983 2 H 1 6.740830 20.045772 15.936413 1.0000 1.0079
984 2 H 1 7.703095 19.476602 15.005042 1.0000 1.0079
985 2 H 1 22.566423 17.420209 25.030188 1.0000 1.0079
986 2 H 1 23.529659 17.393807 23.834622 1.0000 1.0079
987 2 H 1 6.690605 23.935534 3.773624 1.0000 1.0079
988 2 H 1 7.425214 22.553652 3.779279 1.0000 1.0079
989 2 H 1 6.961073 13.934732 23.219533 1.0000 1.0079
990 2 H 1 6.315636 15.049113 22.415480 1.0000 1.0079
991 2 H 1 20.615732 15.833278 5.758756 1.0000 1.0079
992 2 H 1 20.249152 14.479851 5.314381 1.0000 1.0079
993 2 H 1 4.996259 -0.006196 15.700569 1.0000 1.0079
994 2 H 1 5.498007 0.991255 16.856918 1.0000 1.0079
995 2 H 1 9.623904 22.053979 18.752467 1.0000 1.0079
996 2 H 1 9.834945 23.541567 18.751484 1.0000 1.0079
997 2 H 1 13.883320 19.346042 21.153017 1.0000 1.0079
998 2 H 1 14.015974 17.861161 21.469560 1.0000 1.0079
999 2 H 1 7.726501 24.389630 15.192601 1.0000 1.0079
1000 2 H 1 7.786590 25.797482 15.720165 1.0000 1.0079
1001 2 H 1 1.338344 17.011080 23.353805 1.0000 1.0079
1002 2 H 1 0.312195 16.335172 22.467373 1.0000 1.0079
1003 2 H 1 9.931898 23.402512 24.286408 1.0000 1.0079
1004 2 H 1 8.771756 24.292567 24.464254 1.0000 1.0079
1005 2 H 1 7.101633 17.443100 20.073609 1.0000 1.0079
1006 2 H 1 8.586934 17.784791 19.626582 1.0000 1.0079
1007 2 H 1 1.990234 20.673900 11.104766 1.0000 1.0079
1008 2 H 1 1.656889 19.964239 9.731077 1.0000 1.0079
1009 2 H 1 8.169121 19.615114 23.156716 1.0000 1.0079
1010 2 H 1 8.441285 18.099063 23.884406 1.0000 1.0079
1011 2 H 1 1.654105 15.051966 14.066090 1.0000 1.0079
1012 2 H 1 0.328895 15.781505 13.470799 1.0000 1.0079
1013 2 H 1 7.662339 21.220513 21.828971 1.0000 1.0079
1014 2 H 1 9.138526 20.889324 21.798507 1.0000 1.0079
1015 2 H 1 9.285318 20.045614 4.572364 1.0000 1.0079
1016 2 H 1 10.670123 19.761872 4.153942 1.0000 1.0079
1017 2 H 1 4.116931 18.246874 20.983456 1.0000 1.0079
1018 2 H 1 5.227020 19.049066 21.719145 1.0000 1.0079
1019 2 H 1 12.043415 19.903494 19.451079 1.0000 1.0079
1020 2 H 1 13.078205 20.838283 18.783184 1.0000 1.0079
1021 2 H 1 11.718129 21.938888 16.343363 1.0000 1.0079
1022 2 H 1 11.437755 22.557338 17.723806 1.0000 1.0079
1023 2 H 1 6.340114 24.904507 20.413051 1.0000 1.0079
1024 2 H 1 6.901348 23.603476 20.891156 1.0000 1.0079
1025 2 H 1 14.722274 6.942560 9.939923 1.0000 1.0079
1026 2 H 1 15.851761 6.614876 9.021212 1.0000 1.0079
1027 2 H 1 19.528192 6.703919 6.774073 1.0000 1.0079
1028 2 H 1 21.114316 6.843996 6.481788 1.0000 1.0079
1029 2 H 1 13.365835 13.560759 10.142348 1.0000 1.0079
1030 2 H 1 12.504941 12.248308 10.216329 1.0000 1.0079
1031 2 H 1 24.579594 12.319994 9.312452 1.0000 1.0079
1032 2 H 1 23.205856 13.021937 9.228890 1.0000 1.0079
1033 2 H 1 11.237302 9.612492 6.230622 1.0000 1.0079
1034 2 H 1 11.580087 10.121208 7.621977 1.0000 1.0079
1035 2 H 1 15.602285 23.022748 4.557092 1.0000 1.0079
1036 2 H 1 14.266759 23.609707 4.553029 1.0000 1.0079
1037 2 H 1 19.509324 1.778886 10.655738 1.0000 1.0079
1038 2 H 1 18.565901 2.520538 9.676024 1.0000 1.0079
1039 2 H 1 23.916591 4.742068 8.803974 1.0000 1.0079
1040 2 H 1 24.573557 4.408694 7.565456 1.0000 1.0079
1041 2 H 1 19.800832 8.682303 12.127919 1.0000 1.0079
1042 2 H 1 21.188511 8.172695 12.344498 1.0000 1.0079
1043 2 H 1 13.931336 4.757778 0.411533 1.0000 1.0079
1044 2 H 1 13.309065 4.892662 -0.953642 1.0000 1.0079
1045 2 H 1 19.086522 2.688668 4.009551 1.0000 1.0079
1046 2 H 1 19.511928 1.537372 5.051188 1.0000 1.0079
1047 2 H 1 10.723027 10.397517 23.127898 1.0000 1.0079
1048 2 H 1 10.146481 11.756409 23.574791 1.0000 1.0079
1049 2 H 1 16.819401 9.048643 3.754553 1.0000 1.0079
1050 2 H 1 16.663571 10.146115 2.797867 1.0000 1.0079
1051 2 H 1 -0.175712 1.346495 1.230410 1.0000 1.0079
1052 2 H 1 0.581099 0.712115 0.090502 1.0000 1.0079
1053 2 H 1 16.959533 22.710738 3.020416 1.0000 1.0079
1054 2 H 1 16.245710 21.393993 2.916114 1.0000 1.0079
1055 2 H 1 20.183639 7.168840 8.909432 1.0000 1.0079
1056 2 H 1 20.032551 7.289924 10.446827 1.0000 1.0079
1057 2 H 1 11.641206 7.496886 13.842068 1.0000 1.0079
1058 2 H 1 10.646137 7.991520 14.980089 1.0000 1.0079
1059 2 H 1 22.445243 3.000899 3.720842 1.0000 1.0079
1060 2 H 1 21.281259 3.093927 4.642593 1.0000 1.0079
1061 2 H 1 15.431380 4.260792 6.078763 1.0000 1.0079
1062 2 H 1 16.080662 3.087254 5.520234 1.0000 1.0079
1063 2 H 1 18.376353 24.297182 13.924834 1.0000 1.0079
1064 2 H 1 17.063530 24.902298 13.630423 1.0000 1.0079
1065 2 H 1 18.473943 7.323794 1.264217 1.0000 1.0079
1066 2 H 1 17.497093 8.435437 1.399705 1.0000 1.0079
1067 2 H 1 15.631778 5.309227 2.159851 1.0000 1.0079
1068 2 H 1 14.996759 3.966336 2.059874 1.0000 1.0079
1069 2 H 1 21.876685 3.754994 0.159494 1.0000 1.0079
1070 2 H 1 20.890140 2.641801 0.641834 1.0000 1.0079
1071 2 H 1 23.592174 9.960415 9.683613 1.0000 1.0079
1072 2 H 1 23.920341 8.785915 8.823950 1.0000 1.0079
1073 2 H 1 12.517563 6.791305 2.988103 1.0000 1.0079
1074 2 H 1 11.684713 5.523562 3.450228 1.0000 1.0079
1075 2 H 1 13.644989 8.908852 6.777397 1.0000 1.0079
1076 2 H 1 14.415110 7.881954 7.682569 1.0000 1.0079
1077 2 H 1 23.494855 0.819823 3.291677 1.0000 1.0079
1078 2 H 1 24.942773 0.871887 3.630895 1.0000 1.0079
1079 2 H 1 0.701604 4.751558 3.304450 1.0000 1.0079
1080 2 H 1 0.468520 3.264950 3.053467 1.0000 1.0079
1081 2 H 1 22.632836 8.339749 3.031500 1.0000 1.0079
1082 2 H 1 22.510652 7.792845 4.487689 1.0000 1.0079
1083 2 H 1 18.651978 8.153260 15.371692 1.0000 1.0079
1084 2 H 1 18.171323 9.141462 14.394928 1.0000 1.0079
1085 2 H 1 12.716313 6.692252 11.710526 1.0000 1.0079
1086 2 H 1 12.139572 8.038674 11.601828 1.0000 1.0079
1087 2 H 1 24.997159 6.722251 11.860894 1.0000 1.0079
1088 2 H 1 24.786962 8.204898 12.089125 1.0000 1.0079
1089 2 H 1 15.523579 8.297333 5.661149 1.0000 1.0079
1090 2 H 1 16.872918 7.647285 5.618506 1.0000 1.0079
1091 2 H 1 19.971561 22.752972 2.861313 1.0000 1.0079
1092 2 H 1 19.202935 24.008299 2.891857 1.0000 1.0079
1093 2 H 1 14.669441 1.980335 3.927239 1.0000 1.0079
1094 2 H 1 13.448524 2.733768 3.404365 1.0000 1.0079
1095 2 H 1 23.386460 6.409064 9.025334 1.0000 1.0079
1096 2 H 1 22.803993 7.047527 10.288829 1.0000 1.0079
1097 2 H 1 11.108389 7.762611 4.596837 1.0000 1.0079
1098 2 H 1 10.885280 9.120027 3.958761 1.0000 1.0079
1099 2 H 1 18.865464 24.643162 10.312519 1.0000 1.0079
1100 2 H 1 18.712135 24.537816 11.885539 1.0000 1.0079
1101 2 H 1 2.316683 15.599282 6.667457 1.0000 1.0079
1102 2 H 1 2.681219 14.332349 5.794981 1.0000 1.0079
1103 2 H 1 1.001599 14.629444 11.893579 1.0000 1.0079
1104 2 H 1 1.260663 13.429319 11.023095 1.0000 1.0079
1105 2 H 1 23.261167 10.827251 11.612108 1.0000 1.0079
1106 2 H 1 22.223249 11.617928 10.831697 1.0000 1.0079
1107 2 H 1 15.932542 2.346605 14.301988 1.0000 1.0079
1108 2 H 1 15.212969 1.141906 14.723572 1.0000 1.0079
1109 2 H 1 19.765499 10.641458 10.045366 1.0000 1.0079
1110 2 H 1 20.396677 9.382690 9.562818 1.0000 1.0079
1111 2 H 1 16.976343 6.453648 3.886102 1.0000 1.0079
1112 2 H 1 15.643981 5.707351 4.234760 1.0000 1.0079
1113 2 H 1 14.845375 5.931815 11.992001 1.0000 1.0079
1114 2 H 1 14.186528 4.934831 11.117492 1.0000 1.0079
1115 2 H 1 15.241153 9.543058 11.876269 1.0000 1.0079
1116 2 H 1 14.554673 9.041463 13.116759 1.0000 1.0079
1117 2 H 1 18.040092 10.624278 12.598340 1.0000 1.0079
1118 2 H 1 19.445463 10.840667 13.090055 1.0000 1.0079
1119 2 H 1 14.626185 2.607653 23.687393 1.0000 1.0079
1120 2 H 1 14.401907 3.485460 22.451186 1.0000 1.0079
1121 2 H 1 12.325473 11.521222 23.910755 1.0000 1.0079
1122 2 H 1 13.773969 11.359917 23.652014 1.0000 1.0079
1123 2 H 1 20.119075 20.596568 2.904783 1.0000 1.0079
1124 2 H 1 19.460425 20.856293 1.477825 1.0000 1.0079
1125 2 H 1 3.790107 7.678431 11.588912 1.0000 1.0079
1126 2 H 1 2.751981 8.639509 10.916085 1.0000 1.0079
1127 2 H 1 17.326913 3.983988 3.466449 1.0000 1.0079
1128 2 H 1 18.519630 4.361900 2.672679 1.0000 1.0079
1129 2 H 1 13.367738 9.187930 10.192396 1.0000 1.0079
1130 2 H 1 12.075120 10.053459 10.049884 1.0000 1.0079
1131 2 H 1 22.401523 5.677298 22.072683 1.0000 1.0079
1132 2 H 1 22.791728 6.668302 21.109070 1.0000 1.0079
1133 2 H 1 21.034572 2.079583 8.239067 1.0000 1.0079
1134 2 H 1 20.540675 1.760453 6.806651 1.0000 1.0079
1135 2 H 1 13.838326 10.869981 0.982986 1.0000 1.0079
1136 2 H 1 13.595642 9.534001 1.681691 1.0000 1.0079
1137 2 H 1 20.135663 4.073424 13.676445 1.0000 1.0079
1138 2 H 1 20.587120 5.254296 12.825232 1.0000 1.0079
1139 2 H 1 17.268180 5.168507 6.331810 1.0000 1.0079
1140 2 H 1 17.407632 6.026375 7.536759 1.0000 1.0079
1141 2 H 1 2.818471 8.034315 6.854094 1.0000 1.0079
1142 2 H 1 2.740901 8.473656 5.387704 1.0000 1.0079
1143 2 H 1 17.640005 4.965885 9.735577 1.0000 1.0079
1144 2 H 1 18.374961 6.276322 9.505640 1.0000 1.0079
1145 2 H 1 22.214973 4.114424 14.580380 1.0000 1.0079
1146 2 H 1 22.316957 2.612377 15.065069 1.0000 1.0079
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1149 2 H 1 17.440824 24.657437 1.255604 1.0000 1.0079
1150 2 H 1 17.991089 23.523111 0.435335 1.0000 1.0079
1151 2 H 1 23.593299 11.008645 7.476036 1.0000 1.0079
1152 2 H 1 23.291624 10.110592 6.197407 1.0000 1.0079
1153 2 H 1 12.459854 3.851718 21.414678 1.0000 1.0079
1154 2 H 1 12.232340 5.364030 21.926947 1.0000 1.0079
1155 2 H 1 19.248863 2.965573 20.740345 1.0000 1.0079
1156 2 H 1 19.084794 4.165596 21.717967 1.0000 1.0079
1157 2 H 1 20.168610 12.188351 21.544047 1.0000 1.0079
1158 2 H 1 18.725227 11.829688 21.947196 1.0000 1.0079
1159 2 H 1 21.825546 15.654644 20.445291 1.0000 1.0079
1160 2 H 1 21.339580 14.301022 20.367112 1.0000 1.0079
1161 2 H 1 15.812382 4.482284 15.599518 1.0000 1.0079
1162 2 H 1 16.630591 3.400279 16.349182 1.0000 1.0079
1163 2 H 1 14.191390 2.336480 18.953148 1.0000 1.0079
1164 2 H 1 14.731656 3.607714 18.358886 1.0000 1.0079
1165 2 H 1 17.399268 22.773372 20.859067 1.0000 1.0079
1166 2 H 1 17.480296 22.111169 19.470913 1.0000 1.0079
1167 2 H 1 24.739411 7.811369 18.911540 1.0000 1.0079
1168 2 H 1 24.149846 7.884805 17.385470 1.0000 1.0079
1169 2 H 1 22.364865 0.278646 23.672846 1.0000 1.0079
1170 2 H 1 22.943419 1.523556 24.327658 1.0000 1.0079
1171 2 H 1 3.671985 4.344607 17.347131 1.0000 1.0079
1172 2 H 1 5.075608 3.697850 17.079311 1.0000 1.0079
1173 2 H 1 14.205729 6.798055 15.889514 1.0000 1.0079
1174 2 H 1 14.796528 6.253411 14.713846 1.0000 1.0079
1175 2 H 1 14.832053 11.069402 17.744702 1.0000 1.0079
1176 2 H 1 16.370394 11.084549 17.483862 1.0000 1.0079
1177 2 H 1 15.434537 8.957301 9.544074 1.0000 1.0079
1178 2 H 1 15.252173 10.457753 9.387488 1.0000 1.0079
1179 2 H 1 0.895278 24.816778 13.950658 1.0000 1.0079
1180 2 H 1 1.797545 24.350245 12.882483 1.0000 1.0079
1181 2 H 1 17.379654 2.245324 21.118095 1.0000 1.0079
1182 2 H 1 15.971074 1.973733 21.674944 1.0000 1.0079
1183 2 H 1 14.598581 6.946386 18.587240 1.0000 1.0079
1184 2 H 1 15.538017 8.095177 18.320881 1.0000 1.0079
1185 2 H 1 9.529348 5.178877 0.677006 1.0000 1.0079
1186 2 H 1 8.025649 4.789873 0.577469 1.0000 1.0079
1187 2 H 1 21.488844 3.730646 21.722319 1.0000 1.0079
1188 2 H 1 22.237337 2.458024 22.178711 1.0000 1.0079
1189 2 H 1 19.657731 22.714513 16.851028 1.0000 1.0079
1190 2 H 1 18.143855 22.684784 16.881600 1.0000 1.0079
1191 2 H 1 17.483361 24.334712 22.858257 1.0000 1.0079
1192 2 H 1 16.687469 24.937284 21.817147 1.0000 1.0079
1193 2 H 1 20.625276 7.259785 14.994533 1.0000 1.0079
1194 2 H 1 20.126248 6.055144 15.420113 1.0000 1.0079
1195 2 H 1 18.779794 2.083121 14.418182 1.0000 1.0079
1196 2 H 1 18.523325 2.706622 12.981542 1.0000 1.0079
1197 2 H 1 24.012058 11.545578 23.493074 1.0000 1.0079
1198 2 H 1 22.887660 10.814300 22.753036 1.0000 1.0079
1199 2 H 1 23.974562 0.255672 21.207017 1.0000 1.0079
1200 2 H 1 24.478533 0.347395 22.555864 1.0000 1.0079
1201 2 H 1 19.505599 8.126408 24.051180 1.0000 1.0079
1202 2 H 1 18.884300 8.176178 22.687782 1.0000 1.0079
1203 2 H 1 22.920197 12.206427 3.483994 1.0000 1.0079
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1495 2 H 1 23.307506 18.937174 10.218413 1.0000 1.0079
1496 2 H 1 22.039881 19.234334 11.057409 1.0000 1.0079
1497 2 H 1 14.629588 1.157950 16.898729 1.0000 1.0079
1498 2 H 1 13.480262 0.509862 16.318512 1.0000 1.0079
1499 2 H 1 21.211963 22.888806 25.032631 1.0000 1.0079
1500 2 H 1 20.658088 22.994893 23.622204 1.0000 1.0079
1501 2 H 1 20.365095 13.267418 13.918834 1.0000 1.0079
1502 2 H 1 19.170454 14.345021 13.829015 1.0000 1.0079
1503 2 H 1 12.266967 12.818144 13.212754 1.0000 1.0079
1504 2 H 1 13.331193 12.359657 12.366621 1.0000 1.0079
1505 2 H 1 10.095590 22.854244 22.118583 1.0000 1.0079
1506 2 H 1 10.630269 22.462283 20.782914 1.0000 1.0079
1507 2 H 1 18.784995 15.882420 14.963373 1.0000 1.0079
1508 2 H 1 19.242168 17.299059 14.343549 1.0000 1.0079
1509 2 H 1 21.352736 24.702625 21.751587 1.0000 1.0079
1510 2 H 1 22.082120 23.787040 20.647150 1.0000 1.0079
1511 2 H 1 18.208667 20.050004 9.032468 1.0000 1.0079
1512 2 H 1 18.254982 21.527645 8.784257 1.0000 1.0079
1513 2 H 1 14.291490 19.366449 23.692695 1.0000 1.0079
1514 2 H 1 13.077197 20.068059 24.294947 1.0000 1.0079
1515 2 H 1 24.527740 22.880854 -0.598786 1.0000 1.0079
1516 2 H 1 24.213679 23.036197 0.826496 1.0000 1.0079
1517 2 H 1 21.893612 13.858892 16.095030 1.0000 1.0079
1518 2 H 1 21.792377 14.322456 17.610212 1.0000 1.0079
1519 2 H 1 21.956218 23.702714 14.739223 1.0000 1.0079
1520 2 H 1 22.676720 22.753131 13.789969 1.0000 1.0079
1521 2 H 1 22.049834 14.339602 2.189384 1.0000 1.0079
1522 2 H 1 21.759437 14.228326 0.648228 1.0000 1.0079
1523 2 H 1 23.772133 17.710852 14.062952 1.0000 1.0079
1524 2 H 1 23.150933 16.556913 13.194553 1.0000 1.0079
1525 2 H 1 1.316281 1.602590 16.159632 1.0000 1.0079
1526 2 H 1 2.755796 1.410857 15.801241 1.0000 1.0079
1527 2 H 1 16.452611 19.450839 15.697312 1.0000 1.0079
1528 2 H 1 15.461293 18.970524 16.702564 1.0000 1.0079
1529 2 H 1 24.530033 18.645282 21.870043 1.0000 1.0079
1530 2 H 1 23.440718 19.527826 21.211589 1.0000 1.0079
1531 2 H 1 0.413589 21.209118 19.550587 1.0000 1.0079
1532 2 H 1 0.376858 22.304025 20.677900 1.0000 1.0079
1533 2 H 1 14.663840 18.586096 10.403312 1.0000 1.0079
1534 2 H 1 15.018499 20.072672 10.892139 1.0000 1.0079
1535 2 H 1 23.989404 22.766250 16.480490 1.0000 1.0079
1536 2 H 1 24.283473 21.809530 17.619533 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 50
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 50 processors
PW_GRID| Real space group dimensions 50 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 600.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -270 269 Points: 540
PW_GRID| Bounds 2 -270 269 Points: 540
PW_GRID| Bounds 3 -270 269 Points: 540
PW_GRID| Volume element (a.u.^3) 0.6587E-03 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3149280.0 3149280 3149280
PW_GRID| G-Rays 5832.0 5832 5832
PW_GRID| Real Space Points 3149280.0 3207600 2916000
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 50 processors
PW_GRID| Real space group dimensions 50 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -150 149 Points: 300
PW_GRID| Bounds 2 -150 149 Points: 300
PW_GRID| Bounds 3 -150 149 Points: 300
PW_GRID| Volume element (a.u.^3) 0.3841E-02 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 540000.0 540300 539700
PW_GRID| G-Rays 1800.0 1801 1799
PW_GRID| Real Space Points 540000.0 540000 540000
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 50 processors
PW_GRID| Real space group dimensions 50 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -90 89 Points: 180
PW_GRID| Bounds 2 -90 89 Points: 180
PW_GRID| Bounds 3 -90 89 Points: 180
PW_GRID| Volume element (a.u.^3) 0.1778E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 116640.0 116820 116460
PW_GRID| G-Rays 648.0 649 647
PW_GRID| Real Space Points 116640.0 129600 97200
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 50 processors
PW_GRID| Real space group dimensions 50 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -50 49 Points: 100
PW_GRID| Bounds 2 -50 49 Points: 100
PW_GRID| Bounds 3 -50 49 Points: 100
PW_GRID| Volume element (a.u.^3) 0.1037 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 20000.0 20100 19900
PW_GRID| G-Rays 200.0 201 199
PW_GRID| Real Space Points 20000.0 20000 20000
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -270 269 Points: 540
RS_GRID| Bounds 2 -270 269 Points: 540
RS_GRID| Bounds 3 -270 269 Points: 540
RS_GRID| Real space distribution over 2 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 34
RS_GRID| Real space distribution over 5 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 34
RS_GRID| Real space distribution over 5 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 34
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 338.0 338 338
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 176.0 176 176
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 176.0 176 176
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -150 149 Points: 300
RS_GRID| Bounds 2 -150 149 Points: 300
RS_GRID| Bounds 3 -150 149 Points: 300
RS_GRID| Real space distribution over 2 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 33
RS_GRID| Real space distribution over 5 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 33
RS_GRID| Real space distribution over 5 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 33
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 216.0 216 216
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 126.0 126 126
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 126.0 126 126
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -90 89 Points: 180
RS_GRID| Bounds 2 -90 89 Points: 180
RS_GRID| Bounds 3 -90 89 Points: 180
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -50 49 Points: 100
RS_GRID| Bounds 2 -50 49 Points: 100
RS_GRID| Bounds 3 -50 49 Points: 100
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.3400000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 4.5000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 21
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 7
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 1500
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 H2O-512-pos-1.xyz
MD_PAR| Velocities 1 H2O-512-vel-1.xyz
MD_PAR| Energies 1 H2O-512-1.ener
MD_PAR| Dump 1 H2O-512-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.11055796053E+09 6.18834567145E+09 6.32011521787E+09
ROT| x 0.186835862156 0.901833232124 0.389601311662
ROT| y 0.692372846309 0.160465307566 -0.703470487485
ROT| z 0.696930557736 -0.401182884112 0.594424167736
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 1536
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 0
DOF| Degrees of freedom 4608
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 302.228683
MD_VEL| COM velocity 0.0000090469 0.0000093343 -0.0000157285
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 20480
Number of independent orbital functions: 20480
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.714098 -15.577417602312
2 0.617402 -15.588004485782
3 0.168684E-01 -15.660920395497
4 0.103349E-02 -15.660976149357
5 0.112538E-04 -15.660976342212
6 0.538405E-05 -15.660976342229
7 0.529023E-09 -15.660976342234
Energy components [Hartree] Total Energy :: -15.660976342234
Band Energy :: -3.005312179261
Kinetic Energy :: 11.782554603410
Potential Energy :: -27.443530945644
Virial (-V/T) :: 2.329166455779
Core Energy :: -26.143845656268
XC Energy :: -3.154036739224
Coulomb Energy :: 13.636906053258
Total Pseudopotential Energy :: -37.961566666561
Local Pseudopotential Energy :: -39.235818631229
Nonlocal Pseudopotential Energy :: 1.274251964668
Confinement :: 0.351664068829
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.864536 -23.525227
1 1 4.000 -0.319060 -8.682062
Total Electron Density at R=0: 0.000004
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.361614E-02 -0.424474259326
2 0.454867E-03 -0.424488797133
3 0.158906E-04 -0.424489029456
4 0.539455E-08 -0.424489029737
Energy components [Hartree] Total Energy :: -0.424489029737
Band Energy :: -0.197884389322
Kinetic Energy :: 0.463980270695
Potential Energy :: -0.888469300432
Virial (-V/T) :: 1.914885947845
Core Energy :: -0.480083084940
XC Energy :: -0.245552111906
Coulomb Energy :: 0.301146167109
Total Pseudopotential Energy :: -0.962934369406
Local Pseudopotential Energy :: -0.962934369406
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188710137705
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197884 -5.384708
Total Electron Density at R=0: 0.235264
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
4096 4096.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 3476
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 14073208223
HFX_MEM_INFO| Number of sph. ERI's calculated: 49366758194
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1473661517
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 9168
HFX_MEM_INFO| Whereof max-vals [MiB]: 7817
HFX_MEM_INFO| Total compression factor ERI's RAM: 1.23
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 288
HFX_MEM_INFO| Size of buffers [MiB]: 228
HFX_MEM_INFO| Number of periodic image cells considered: 7
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 4002
srun: interrupt (one more within 1 sec to abort)
srun: StepId=334327.1 tasks 0-49: running
srun: sending Ctrl-C to StepId=334327.1
srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
slurmstepd: error: *** STEP 334327.1 ON cm4r15c06s03 CANCELLED AT 2025-08-25T18:32:52 ***
*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: H2O-512-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 448
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-08-26 04:26:49.585
***** ** *** *** ** PROGRAM STARTED ON cm4r13c05s02
** **** ****** PROGRAM STARTED BY di35heh
***** ** ** ** ** PROGRAM PROCESS ID 220489
**** ** ******* ** PROGRAM STARTED IN /dss/dsshome1/03/di35heh/H2O-512/pw6b
95d3/HF_34/H2O/md1
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number:
CP2K| cp2kflags: omp libint fftw3 fftw3_mkl libxc parallel scalapack xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2025-08-01 16:39:38
CP2K| Program compiled on cm4devel
CP2K| Program compiled for x86_64
CP2K| Data directory path /dss/lrzsys/sys/spack/release/24.4.0/opt/icelake/c
CP2K| Input file name H2O_512.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-512
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 448
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8480+
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527996024 527995936 527996024 527995989
MEMORY| MemFree 471534924 428049468 479199172 464133329
MEMORY| Buffers 1136 1100 1136 1114
MEMORY| Cached 12065412 5503712 55448752 19848938
MEMORY| Slab 1676812 1551104 1791744 1694620
MEMORY| SReclaimable 288476 267368 377620 320848
MEMORY| MemLikelyFree 483889948 483876944 484971368 484304229
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 15369.530104
CELL_TOP| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_TOP| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_TOP| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 15369.530104
CELL| Vector a [angstrom]: 24.863 0.000 0.000 |a| = 24.863000
CELL| Vector b [angstrom]: 0.000 24.863 0.000 |b| = 24.863000
CELL| Vector c [angstrom]: 0.000 0.000 24.863 |c| = 24.863000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 15369.530104
CELL_REF| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_REF| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_REF| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
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DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_MGGA_XC_PW6B95:
FUNCTIONAL| [1] Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005),
FUNCTIONAL| doi: 10.1021/jp050536c
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| a1 Damping Factor: 0.4145
vdW POTENTIAL| s8 Scaling Factor: 1.2177
vdW POTENTIAL| a2 Damping Factor: 4.8593
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 600.0
QS| Multi grid cutoff [a.u.]: 1) grid level 600.0
QS| 2) grid level 200.0
QS| 3) grid level 66.7
QS| 4) grid level 22.2
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 40.0
QS| Interaction thresholds: eps_pgf_orb: 3.2E-08
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-17
QS| eps_rho_gspace: 1.0E-15
QS| eps_rho_rspace: 1.0E-15
QS| eps_gvg_rspace: 3.2E-08
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 3.2E-10
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 512
Orbital Basis Set TZV2P-MOLOPT-GTH-q6
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 12.015955 1.228006
5.108150 1.271453
2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 8
Number of spherical basis functions: 8
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.270610 0.267404
2 1 1s 0.884930 0.707256
8.504090 -0.906597
3 1 1px 0.310400 0.330250
3 1 1py 0.310400 0.330250
3 1 1pz 0.310400 0.330250
4 1 1px 1.382560 1.756990
6.082640 3.818529
4 1 1py 1.382560 1.756990
6.082640 3.818529
4 1 1pz 1.382560 1.756990
6.082640 3.818529
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE0-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.214783
Electronic configuration (s p d ...): 2 4 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.246710 -16.655333 2.508548
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.221002 18.343705
2. Atomic kind: H Number of atoms: 1024
Orbital Basis Set TZV2P-MOLOPT-GTH-q1
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 9
Number of spherical basis functions: 9
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 11.478000 -0.079256
3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 4s 11.478000 -0.246880
3.700759 0.023016
1.446884 -1.109374
0.716815 1.524652
0.247919 -0.227968
0.066918 -0.037343
0.021708 0.005696
1 4 3px 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3py 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3pz 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 5 4px 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4py 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4pz 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 2
Number of spherical basis functions: 2
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.404894
3.585030 0.334062
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 1536
- Shell sets: 1536
- Shells: 9216
- Primitive Cartesian functions: 10752
- Cartesian basis functions: 21504
- Spherical basis functions: 20480
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 4096
- Shells: 4096
- Primitive Cartesian functions: 6144
- Cartesian basis functions: 6144
- Spherical basis functions: 6144
Maximum angular momentum 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 5.291182 6.527741 6.979661 6.0000 15.9994
2 1 O 8 4.703563 4.911807 8.978059 6.0000 15.9994
3 1 O 8 3.879213 17.735230 16.693005 6.0000 15.9994
4 1 O 8 10.863062 14.125051 12.721518 6.0000 15.9994
5 1 O 8 22.452642 5.853954 5.881484 6.0000 15.9994
6 1 O 8 24.326573 1.180307 9.848320 6.0000 15.9994
7 1 O 8 2.305854 23.284409 5.971235 6.0000 15.9994
8 1 O 8 14.298437 5.750474 5.355586 6.0000 15.9994
9 1 O 8 11.802848 2.734765 13.122884 6.0000 15.9994
10 1 O 8 9.704606 11.521342 5.359334 6.0000 15.9994
11 1 O 8 2.430021 9.321907 22.042748 6.0000 15.9994
12 1 O 8 2.435552 11.382487 6.557686 6.0000 15.9994
13 1 O 8 2.991232 11.395199 1.922604 6.0000 15.9994
14 1 O 8 8.829461 3.566954 20.989494 6.0000 15.9994
15 1 O 8 16.258620 1.247157 4.769298 6.0000 15.9994
16 1 O 8 1.904773 9.359937 9.589922 6.0000 15.9994
17 1 O 8 7.132590 1.169741 12.363605 6.0000 15.9994
18 1 O 8 7.547288 4.772495 4.423271 6.0000 15.9994
19 1 O 8 4.375677 1.628838 4.402354 6.0000 15.9994
20 1 O 8 6.641495 3.274462 8.275964 6.0000 15.9994
21 1 O 8 24.822146 10.832421 1.702598 6.0000 15.9994
22 1 O 8 5.530876 4.099685 21.870173 6.0000 15.9994
23 1 O 8 6.173774 6.350637 2.108489 6.0000 15.9994
24 1 O 8 7.964333 6.971167 7.874671 6.0000 15.9994
25 1 O 8 2.192216 3.887562 9.523918 6.0000 15.9994
26 1 O 8 6.840899 15.968743 4.203822 6.0000 15.9994
27 1 O 8 8.071664 9.959736 6.884870 6.0000 15.9994
28 1 O 8 11.576161 10.807657 3.230650 6.0000 15.9994
29 1 O 8 6.967148 11.491841 2.878270 6.0000 15.9994
30 1 O 8 6.059608 12.657186 13.400373 6.0000 15.9994
31 1 O 8 5.292918 17.020157 14.546440 6.0000 15.9994
32 1 O 8 7.989979 7.599587 3.826946 6.0000 15.9994
33 1 O 8 1.973108 6.695062 7.680351 6.0000 15.9994
34 1 O 8 11.903818 1.891673 0.645697 6.0000 15.9994
35 1 O 8 23.522115 3.912691 10.306243 6.0000 15.9994
36 1 O 8 17.475715 24.763496 8.657777 6.0000 15.9994
37 1 O 8 5.734417 12.188811 8.345980 6.0000 15.9994
38 1 O 8 4.661746 24.387098 2.722104 6.0000 15.9994
39 1 O 8 11.463219 6.536738 7.971249 6.0000 15.9994
40 1 O 8 16.919524 2.881177 9.041966 6.0000 15.9994
41 1 O 8 7.344763 2.200025 3.715350 6.0000 15.9994
42 1 O 8 11.828744 2.808082 9.547585 6.0000 15.9994
43 1 O 8 10.155479 14.077403 8.896823 6.0000 15.9994
44 1 O 8 6.453094 3.614968 1.089349 6.0000 15.9994
45 1 O 8 1.174295 0.842175 5.193756 6.0000 15.9994
46 1 O 8 4.647394 10.645351 11.701065 6.0000 15.9994
47 1 O 8 8.111266 25.233704 0.831089 6.0000 15.9994
48 1 O 8 1.678008 2.528215 22.282913 6.0000 15.9994
49 1 O 8 0.618364 8.768851 4.069619 6.0000 15.9994
50 1 O 8 10.171965 2.142319 3.178873 6.0000 15.9994
51 1 O 8 8.331592 4.805281 10.253836 6.0000 15.9994
52 1 O 8 23.613570 4.008137 0.164307 6.0000 15.9994
53 1 O 8 3.153505 13.228656 8.630857 6.0000 15.9994
54 1 O 8 8.922140 11.843346 11.265805 6.0000 15.9994
55 1 O 8 10.245212 23.275341 3.071313 6.0000 15.9994
56 1 O 8 1.322100 6.156611 4.467284 6.0000 15.9994
57 1 O 8 11.964344 4.039626 7.216718 6.0000 15.9994
58 1 O 8 21.586378 1.561580 2.248681 6.0000 15.9994
59 1 O 8 10.285318 14.260395 5.518284 6.0000 15.9994
60 1 O 8 8.956709 4.486544 6.804034 6.0000 15.9994
61 1 O 8 8.070030 7.861878 10.226751 6.0000 15.9994
62 1 O 8 10.910014 11.569329 9.666829 6.0000 15.9994
63 1 O 8 6.213780 9.530399 4.984351 6.0000 15.9994
64 1 O 8 12.965846 14.955374 4.999247 6.0000 15.9994
65 1 O 8 0.769797 7.130640 20.448259 6.0000 15.9994
66 1 O 8 1.294312 11.856997 16.009845 6.0000 15.9994
67 1 O 8 23.410819 13.106555 12.383807 6.0000 15.9994
68 1 O 8 6.872986 10.274551 21.982843 6.0000 15.9994
69 1 O 8 1.701896 2.706793 19.783473 6.0000 15.9994
70 1 O 8 6.746209 4.853203 12.623078 6.0000 15.9994
71 1 O 8 6.879343 22.727854 22.570996 6.0000 15.9994
72 1 O 8 13.440850 5.447767 18.410346 6.0000 15.9994
73 1 O 8 9.652599 2.496830 -0.614392 6.0000 15.9994
74 1 O 8 8.703411 8.082713 21.346913 6.0000 15.9994
75 1 O 8 0.786233 3.958034 14.269588 6.0000 15.9994
76 1 O 8 22.105267 9.607797 19.103422 6.0000 15.9994
77 1 O 8 7.832044 14.149090 11.788997 6.0000 15.9994
78 1 O 8 8.312086 4.697629 14.774783 6.0000 15.9994
79 1 O 8 1.847949 24.025393 17.728002 6.0000 15.9994
80 1 O 8 6.126466 7.366294 18.557747 6.0000 15.9994
81 1 O 8 21.608133 23.465708 18.953408 6.0000 15.9994
82 1 O 8 8.732882 24.621401 18.459309 6.0000 15.9994
83 1 O 8 2.398551 17.818413 20.369316 6.0000 15.9994
84 1 O 8 5.395200 0.330899 0.008709 6.0000 15.9994
85 1 O 8 6.890295 10.592352 10.180775 6.0000 15.9994
86 1 O 8 2.560956 9.760501 13.840612 6.0000 15.9994
87 1 O 8 12.977464 10.803726 18.115775 6.0000 15.9994
88 1 O 8 3.609097 9.528432 18.831088 6.0000 15.9994
89 1 O 8 2.209063 23.612271 22.310395 6.0000 15.9994
90 1 O 8 8.760562 17.659032 17.051504 6.0000 15.9994
91 1 O 8 6.790370 10.652685 17.004907 6.0000 15.9994
92 1 O 8 11.483075 5.606544 16.662282 6.0000 15.9994
93 1 O 8 9.957514 7.778562 17.687537 6.0000 15.9994
94 1 O 8 5.032048 8.058124 22.307488 6.0000 15.9994
95 1 O 8 22.118415 8.638758 1.218240 6.0000 15.9994
96 1 O 8 5.976354 10.026612 19.409648 6.0000 15.9994
97 1 O 8 2.458066 14.259130 15.276130 6.0000 15.9994
98 1 O 8 5.983529 20.911324 19.566074 6.0000 15.9994
99 1 O 8 4.960194 23.599215 14.506549 6.0000 15.9994
100 1 O 8 13.065397 3.435669 15.524627 6.0000 15.9994
101 1 O 8 23.190998 14.070143 14.954904 6.0000 15.9994
102 1 O 8 5.880242 1.856282 20.446889 6.0000 15.9994
103 1 O 8 12.523085 12.127913 20.471675 6.0000 15.9994
104 1 O 8 11.298185 8.895920 24.232240 6.0000 15.9994
105 1 O 8 7.837921 5.810996 17.185058 6.0000 15.9994
106 1 O 8 4.386657 23.117703 23.542892 6.0000 15.9994
107 1 O 8 9.485326 13.943652 16.954776 6.0000 15.9994
108 1 O 8 4.391827 6.084191 20.413698 6.0000 15.9994
109 1 O 8 24.005129 3.037423 19.502572 6.0000 15.9994
110 1 O 8 24.687197 9.171968 23.405753 6.0000 15.9994
111 1 O 8 8.959575 1.106739 21.898613 6.0000 15.9994
112 1 O 8 0.847284 4.793861 11.613354 6.0000 15.9994
113 1 O 8 23.401433 6.855699 16.085749 6.0000 15.9994
114 1 O 8 10.944072 1.507101 18.520478 6.0000 15.9994
115 1 O 8 11.263431 4.594371 1.882531 6.0000 15.9994
116 1 O 8 5.595514 6.713123 11.188951 6.0000 15.9994
117 1 O 8 0.267364 5.276740 22.424876 6.0000 15.9994
118 1 O 8 4.540929 8.507989 2.196342 6.0000 15.9994
119 1 O 8 16.785846 1.423811 1.564917 6.0000 15.9994
120 1 O 8 4.120788 16.488759 10.184959 6.0000 15.9994
121 1 O 8 7.791886 5.680838 22.266427 6.0000 15.9994
122 1 O 8 5.299769 22.891749 17.865514 6.0000 15.9994
123 1 O 8 10.875266 11.689151 16.205886 6.0000 15.9994
124 1 O 8 2.292947 9.407449 16.567496 6.0000 15.9994
125 1 O 8 4.274966 5.731918 24.289022 6.0000 15.9994
126 1 O 8 10.462258 13.826518 21.823056 6.0000 15.9994
127 1 O 8 9.093980 3.589872 18.331313 6.0000 15.9994
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430 1 O 8 14.480607 3.780869 9.871420 6.0000 15.9994
431 1 O 8 10.812930 18.121421 22.203739 6.0000 15.9994
432 1 O 8 8.968857 16.538172 23.580480 6.0000 15.9994
433 1 O 8 18.303106 21.463565 5.632340 6.0000 15.9994
434 1 O 8 17.402505 14.602240 23.789079 6.0000 15.9994
435 1 O 8 3.298218 22.892993 10.103606 6.0000 15.9994
436 1 O 8 17.143216 18.165886 20.539392 6.0000 15.9994
437 1 O 8 10.986035 18.222210 15.155775 6.0000 15.9994
438 1 O 8 0.489163 22.165355 7.502792 6.0000 15.9994
439 1 O 8 19.097857 13.753942 0.937103 6.0000 15.9994
440 1 O 8 18.898650 0.442867 23.661960 6.0000 15.9994
441 1 O 8 20.614140 16.941931 9.195746 6.0000 15.9994
442 1 O 8 14.437341 18.060051 1.463648 6.0000 15.9994
443 1 O 8 21.310953 17.343603 1.914844 6.0000 15.9994
444 1 O 8 14.388000 18.502454 6.863141 6.0000 15.9994
445 1 O 8 23.027247 15.389079 7.471583 6.0000 15.9994
446 1 O 8 24.160636 2.124764 7.268214 6.0000 15.9994
447 1 O 8 18.653468 16.414221 1.969981 6.0000 15.9994
448 1 O 8 18.899492 0.614034 6.275736 6.0000 15.9994
449 1 O 8 6.662015 12.233021 23.845397 6.0000 15.9994
450 1 O 8 16.955697 15.180521 17.750772 6.0000 15.9994
451 1 O 8 19.949755 21.615122 22.155586 6.0000 15.9994
452 1 O 8 21.459082 19.220292 21.925817 6.0000 15.9994
453 1 O 8 10.315806 15.550428 14.836635 6.0000 15.9994
454 1 O 8 16.231032 21.360096 11.774382 6.0000 15.9994
455 1 O 8 22.989770 4.662078 17.683973 6.0000 15.9994
456 1 O 8 1.928875 8.097787 1.420468 6.0000 15.9994
457 1 O 8 18.916447 13.458795 16.389355 6.0000 15.9994
458 1 O 8 5.946656 24.192774 10.387911 6.0000 15.9994
459 1 O 8 12.599689 21.496885 10.130793 6.0000 15.9994
460 1 O 8 14.738601 22.743560 16.778163 6.0000 15.9994
461 1 O 8 21.044286 1.755150 18.431983 6.0000 15.9994
462 1 O 8 20.241727 11.381793 4.470335 6.0000 15.9994
463 1 O 8 0.018323 14.765233 1.067216 6.0000 15.9994
464 1 O 8 21.877109 20.405220 12.471485 6.0000 15.9994
465 1 O 8 10.471144 19.527535 19.671594 6.0000 15.9994
466 1 O 8 22.995050 15.514120 10.156551 6.0000 15.9994
467 1 O 8 12.875584 16.095951 15.629211 6.0000 15.9994
468 1 O 8 12.656872 14.531916 18.846217 6.0000 15.9994
469 1 O 8 19.493409 21.764987 11.826443 6.0000 15.9994
470 1 O 8 18.170687 17.207769 10.728082 6.0000 15.9994
471 1 O 8 21.721288 15.913593 12.412392 6.0000 15.9994
472 1 O 8 18.449456 17.908654 17.479260 6.0000 15.9994
473 1 O 8 15.196331 16.551221 14.318689 6.0000 15.9994
474 1 O 8 20.550882 21.306840 16.086322 6.0000 15.9994
475 1 O 8 24.444109 17.802787 7.545731 6.0000 15.9994
476 1 O 8 21.982131 16.686761 16.238574 6.0000 15.9994
477 1 O 8 19.104733 18.573279 12.843415 6.0000 15.9994
478 1 O 8 20.433461 23.146407 6.104244 6.0000 15.9994
479 1 O 8 14.341081 23.817063 23.603154 6.0000 15.9994
480 1 O 8 23.751281 15.201145 19.734041 6.0000 15.9994
481 1 O 8 16.675627 21.653504 18.103234 6.0000 15.9994
482 1 O 8 20.049390 14.099853 8.546870 6.0000 15.9994
483 1 O 8 16.543146 19.147182 13.629780 6.0000 15.9994
484 1 O 8 2.080964 16.903558 25.006054 6.0000 15.9994
485 1 O 8 12.600791 2.412215 20.353208 6.0000 15.9994
486 1 O 8 18.188550 10.666288 17.358902 6.0000 15.9994
487 1 O 8 3.653779 21.995336 20.546880 6.0000 15.9994
488 1 O 8 24.395877 12.132445 20.186310 6.0000 15.9994
489 1 O 8 19.728267 19.342478 19.548550 6.0000 15.9994
490 1 O 8 5.044802 19.493275 2.772536 6.0000 15.9994
491 1 O 8 24.550919 19.911308 12.408945 6.0000 15.9994
492 1 O 8 22.365820 19.033696 10.164694 6.0000 15.9994
493 1 O 8 14.417531 0.562364 16.259043 6.0000 15.9994
494 1 O 8 20.948624 23.541553 24.361812 6.0000 15.9994
495 1 O 8 20.082756 14.183305 13.738637 6.0000 15.9994
496 1 O 8 13.060576 12.289484 13.274822 6.0000 15.9994
497 1 O 8 10.678715 22.239459 21.712755 6.0000 15.9994
498 1 O 8 19.125601 16.731476 15.097096 6.0000 15.9994
499 1 O 8 22.173088 24.319004 21.446348 6.0000 15.9994
500 1 O 8 18.729924 20.834423 9.182929 6.0000 15.9994
501 1 O 8 13.974765 19.880222 24.438149 6.0000 15.9994
502 1 O 8 24.645325 23.455543 0.131440 6.0000 15.9994
503 1 O 8 21.519171 13.737576 16.944633 6.0000 15.9994
504 1 O 8 22.303552 22.858137 14.665481 6.0000 15.9994
505 1 O 8 22.101749 14.766980 1.330059 6.0000 15.9994
506 1 O 8 23.822253 16.780715 13.869402 6.0000 15.9994
507 1 O 8 1.878262 1.630507 15.408375 6.0000 15.9994
508 1 O 8 16.322721 19.411687 16.661894 6.0000 15.9994
509 1 O 8 24.200805 19.510268 21.788769 6.0000 15.9994
510 1 O 8 0.811151 21.985109 19.901077 6.0000 15.9994
511 1 O 8 14.891121 19.499954 10.138253 6.0000 15.9994
512 1 O 8 24.061769 22.709145 17.400777 6.0000 15.9994
513 2 H 1 4.840284 5.875375 7.557257 1.0000 1.0079
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515 2 H 1 4.932490 5.424540 9.745914 1.0000 1.0079
516 2 H 1 3.936211 4.320488 9.232308 1.0000 1.0079
517 2 H 1 4.231353 18.502996 17.000252 1.0000 1.0079
518 2 H 1 4.264416 17.557218 15.836132 1.0000 1.0079
519 2 H 1 11.240002 14.692637 12.101406 1.0000 1.0079
520 2 H 1 9.965916 13.976805 12.424857 1.0000 1.0079
521 2 H 1 22.432544 4.996993 5.470694 1.0000 1.0079
522 2 H 1 22.985560 5.697897 6.655050 1.0000 1.0079
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524 2 H 1 25.115711 0.904184 10.366587 1.0000 1.0079
525 2 H 1 1.994228 24.181548 5.764510 1.0000 1.0079
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532 2 H 1 9.342049 11.165300 6.183566 1.0000 1.0079
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535 2 H 1 2.831631 11.632530 5.706862 1.0000 1.0079
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538 2 H 1 3.135405 11.560841 0.995767 1.0000 1.0079
539 2 H 1 9.133011 2.687699 21.282769 1.0000 1.0079
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732 2 H 1 24.203164 9.100878 24.192676 1.0000 1.0079
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734 2 H 1 8.457386 0.920236 21.155828 1.0000 1.0079
735 2 H 1 -0.066498 4.634130 11.331683 1.0000 1.0079
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737 2 H 1 22.990710 6.316720 16.740434 1.0000 1.0079
738 2 H 1 22.770033 7.352034 15.667038 1.0000 1.0079
739 2 H 1 10.056495 1.030593 18.554650 1.0000 1.0079
740 2 H 1 11.320750 1.360638 17.586268 1.0000 1.0079
741 2 H 1 11.038082 3.657535 1.871932 1.0000 1.0079
742 2 H 1 11.839969 4.625522 1.077035 1.0000 1.0079
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751 2 H 1 3.876623 16.892846 11.009540 1.0000 1.0079
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753 2 H 1 8.188760 6.446308 21.867038 1.0000 1.0079
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755 2 H 1 5.123031 23.711926 17.430138 1.0000 1.0079
756 2 H 1 5.730941 23.082040 18.685545 1.0000 1.0079
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759 2 H 1 2.988678 9.680012 17.233276 1.0000 1.0079
760 2 H 1 1.672217 8.888323 17.137667 1.0000 1.0079
761 2 H 1 4.705441 5.962980 25.132292 1.0000 1.0079
762 2 H 1 4.814876 5.417110 23.605108 1.0000 1.0079
763 2 H 1 9.887035 13.521451 22.520301 1.0000 1.0079
764 2 H 1 9.885332 13.984929 21.094480 1.0000 1.0079
765 2 H 1 9.938990 3.221782 18.117696 1.0000 1.0079
766 2 H 1 9.007614 3.586135 19.290603 1.0000 1.0079
767 2 H 1 16.850172 6.122859 23.371841 1.0000 1.0079
768 2 H 1 16.876114 7.276829 24.379651 1.0000 1.0079
769 2 H 1 22.808026 19.663627 14.175244 1.0000 1.0079
770 2 H 1 23.701725 19.659377 15.526658 1.0000 1.0079
771 2 H 1 23.333504 22.549582 22.292178 1.0000 1.0079
772 2 H 1 23.952812 21.273560 22.553299 1.0000 1.0079
773 2 H 1 4.181894 5.745008 5.023030 1.0000 1.0079
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775 2 H 1 12.756727 25.334878 7.230512 1.0000 1.0079
776 2 H 1 11.349617 25.478913 7.777505 1.0000 1.0079
777 2 H 1 3.087495 20.491022 22.629559 1.0000 1.0079
778 2 H 1 3.724729 19.995787 24.019100 1.0000 1.0079
779 2 H 1 5.305537 17.081732 -0.156201 1.0000 1.0079
780 2 H 1 5.385555 15.531876 -0.366645 1.0000 1.0079
781 2 H 1 22.647948 8.955338 14.106308 1.0000 1.0079
782 2 H 1 23.025487 7.645109 13.413481 1.0000 1.0079
783 2 H 1 12.864101 25.089365 3.275729 1.0000 1.0079
784 2 H 1 11.863240 23.871998 3.533506 1.0000 1.0079
785 2 H 1 9.429512 11.980399 14.783208 1.0000 1.0079
786 2 H 1 8.571912 13.104151 14.165391 1.0000 1.0079
787 2 H 1 11.439969 17.217960 7.488219 1.0000 1.0079
788 2 H 1 12.984001 17.322749 7.447361 1.0000 1.0079
789 2 H 1 4.451122 1.002952 7.345865 1.0000 1.0079
790 2 H 1 4.994098 2.485377 7.371045 1.0000 1.0079
791 2 H 1 24.047523 19.978576 5.039111 1.0000 1.0079
792 2 H 1 24.041291 18.915558 3.985666 1.0000 1.0079
793 2 H 1 11.315661 2.264013 4.620744 1.0000 1.0079
794 2 H 1 12.089304 1.504423 5.680970 1.0000 1.0079
795 2 H 1 7.588315 8.581647 0.469458 1.0000 1.0079
796 2 H 1 8.299366 8.204193 1.782354 1.0000 1.0079
797 2 H 1 20.136922 9.021458 6.488993 1.0000 1.0079
798 2 H 1 19.624187 9.889520 7.558493 1.0000 1.0079
799 2 H 1 2.830248 3.880062 5.210447 1.0000 1.0079
800 2 H 1 2.236650 3.212926 6.419429 1.0000 1.0079
801 2 H 1 25.348094 17.748979 9.568850 1.0000 1.0079
802 2 H 1 24.677260 17.073038 10.854073 1.0000 1.0079
803 2 H 1 7.484998 21.542647 14.443140 1.0000 1.0079
804 2 H 1 8.327420 22.416083 13.400432 1.0000 1.0079
805 2 H 1 3.998183 11.359464 3.467318 1.0000 1.0079
806 2 H 1 4.784295 12.329265 4.586091 1.0000 1.0079
807 2 H 1 24.293138 14.858387 3.431811 1.0000 1.0079
808 2 H 1 23.456091 14.201816 4.465775 1.0000 1.0079
809 2 H 1 9.237436 19.574204 0.400994 1.0000 1.0079
810 2 H 1 10.102148 19.399585 1.666641 1.0000 1.0079
811 2 H 1 4.556855 14.702956 19.131768 1.0000 1.0079
812 2 H 1 5.911545 13.915448 18.943113 1.0000 1.0079
813 2 H 1 2.739592 24.249147 1.728784 1.0000 1.0079
814 2 H 1 1.618926 23.882974 0.572962 1.0000 1.0079
815 2 H 1 9.992036 18.776840 8.733934 1.0000 1.0079
816 2 H 1 10.315648 18.152086 10.165339 1.0000 1.0079
817 2 H 1 18.854852 9.783847 2.071363 1.0000 1.0079
818 2 H 1 19.691900 10.681370 1.165332 1.0000 1.0079
819 2 H 1 5.792441 23.128944 7.017616 1.0000 1.0079
820 2 H 1 7.000364 22.893415 6.058875 1.0000 1.0079
821 2 H 1 14.109110 22.560517 1.520808 1.0000 1.0079
822 2 H 1 12.913939 23.590284 1.465899 1.0000 1.0079
823 2 H 1 8.984402 16.394317 14.329737 1.0000 1.0079
824 2 H 1 8.018452 16.832589 13.289039 1.0000 1.0079
825 2 H 1 8.645847 15.971549 3.385223 1.0000 1.0079
826 2 H 1 9.850341 15.307738 3.942055 1.0000 1.0079
827 2 H 1 9.323036 21.806151 9.969427 1.0000 1.0079
828 2 H 1 10.010891 20.459924 10.284877 1.0000 1.0079
829 2 H 1 3.873389 1.358987 13.136695 1.0000 1.0079
830 2 H 1 4.117332 -0.166957 13.067695 1.0000 1.0079
831 2 H 1 16.774113 14.416739 10.955725 1.0000 1.0079
832 2 H 1 16.923328 14.753956 12.381421 1.0000 1.0079
833 2 H 1 4.531108 22.666365 3.793670 1.0000 1.0079
834 2 H 1 4.064793 21.894677 4.897173 1.0000 1.0079
835 2 H 1 13.903056 14.692595 3.438386 1.0000 1.0079
836 2 H 1 14.909810 15.757961 2.995601 1.0000 1.0079
837 2 H 1 6.365106 13.069155 3.759659 1.0000 1.0079
838 2 H 1 6.148319 14.366122 4.544456 1.0000 1.0079
839 2 H 1 6.882842 13.760413 8.457897 1.0000 1.0079
840 2 H 1 7.165003 15.166442 8.435792 1.0000 1.0079
841 2 H 1 23.123235 21.236022 1.691557 1.0000 1.0079
842 2 H 1 24.242223 21.339963 2.761832 1.0000 1.0079
843 2 H 1 0.564969 10.956699 12.146748 1.0000 1.0079
844 2 H 1 1.125083 9.988048 13.122992 1.0000 1.0079
845 2 H 1 14.506169 -0.425818 7.197885 1.0000 1.0079
846 2 H 1 15.241412 1.014213 7.078369 1.0000 1.0079
847 2 H 1 10.170037 17.714378 12.973000 1.0000 1.0079
848 2 H 1 11.453303 18.363720 12.605349 1.0000 1.0079
849 2 H 1 2.597271 17.900205 8.473767 1.0000 1.0079
850 2 H 1 2.586685 18.991233 7.531299 1.0000 1.0079
851 2 H 1 2.813559 12.577279 10.335925 1.0000 1.0079
852 2 H 1 2.909382 11.516439 11.452733 1.0000 1.0079
853 2 H 1 10.861396 17.850950 3.230282 1.0000 1.0079
854 2 H 1 12.233449 18.469674 3.308303 1.0000 1.0079
855 2 H 1 2.559145 19.942082 3.585438 1.0000 1.0079
856 2 H 1 1.319246 19.690406 4.437376 1.0000 1.0079
857 2 H 1 23.770645 19.382914 7.200445 1.0000 1.0079
858 2 H 1 22.740261 20.553628 7.357325 1.0000 1.0079
859 2 H 1 3.423450 23.902523 6.985623 1.0000 1.0079
860 2 H 1 3.766121 23.638662 8.405406 1.0000 1.0079
861 2 H 1 6.146563 21.050708 10.756746 1.0000 1.0079
862 2 H 1 6.700683 21.943922 11.893093 1.0000 1.0079
863 2 H 1 24.920700 12.561783 4.601892 1.0000 1.0079
864 2 H 1 23.782942 11.979319 5.581971 1.0000 1.0079
865 2 H 1 23.896193 19.412092 18.333720 1.0000 1.0079
866 2 H 1 25.348751 19.612776 17.776770 1.0000 1.0079
867 2 H 1 4.861695 16.390523 8.658106 1.0000 1.0079
868 2 H 1 4.830413 15.613760 7.346207 1.0000 1.0079
869 2 H 1 13.945178 0.960361 11.395137 1.0000 1.0079
870 2 H 1 14.679298 1.676461 12.563992 1.0000 1.0079
871 2 H 1 3.625906 16.247211 17.784648 1.0000 1.0079
872 2 H 1 2.788135 16.404039 18.993043 1.0000 1.0079
873 2 H 1 6.982309 1.808383 8.709970 1.0000 1.0079
874 2 H 1 7.047290 0.253209 9.233347 1.0000 1.0079
875 2 H 1 10.348389 0.124629 11.848556 1.0000 1.0079
876 2 H 1 11.280615 0.977062 12.786390 1.0000 1.0079
877 2 H 1 16.159021 12.824334 3.348942 1.0000 1.0079
878 2 H 1 15.306089 11.708493 3.153586 1.0000 1.0079
879 2 H 1 19.300349 17.801071 23.468652 1.0000 1.0079
880 2 H 1 19.633505 17.538983 25.007737 1.0000 1.0079
881 2 H 1 6.738729 17.581838 10.938324 1.0000 1.0079
882 2 H 1 5.820698 16.226330 10.845915 1.0000 1.0079
883 2 H 1 1.691773 12.847980 18.198528 1.0000 1.0079
884 2 H 1 2.277981 14.115384 18.816051 1.0000 1.0079
885 2 H 1 13.851228 18.268861 4.647193 1.0000 1.0079
886 2 H 1 13.981157 17.809865 3.165020 1.0000 1.0079
887 2 H 1 2.863783 0.502214 9.610886 1.0000 1.0079
888 2 H 1 3.062566 1.137716 11.043898 1.0000 1.0079
889 2 H 1 2.223149 22.053409 15.287041 1.0000 1.0079
890 2 H 1 2.896605 22.783818 16.443463 1.0000 1.0079
891 2 H 1 10.619077 5.864562 12.599408 1.0000 1.0079
892 2 H 1 10.905926 4.344591 12.525916 1.0000 1.0079
893 2 H 1 8.138195 19.489699 10.601599 1.0000 1.0079
894 2 H 1 7.066462 19.586411 9.570207 1.0000 1.0079
895 2 H 1 13.189410 21.915379 8.601484 1.0000 1.0079
896 2 H 1 12.743218 22.146374 7.175274 1.0000 1.0079
897 2 H 1 6.776209 12.573561 17.252048 1.0000 1.0079
898 2 H 1 7.821713 13.717984 17.341577 1.0000 1.0079
899 2 H 1 4.856275 16.435935 21.664896 1.0000 1.0079
900 2 H 1 5.035516 14.935915 21.084375 1.0000 1.0079
901 2 H 1 6.614417 20.466142 3.068264 1.0000 1.0079
902 2 H 1 7.988431 20.414922 2.421022 1.0000 1.0079
903 2 H 1 15.161341 1.535078 25.664550 1.0000 1.0079
904 2 H 1 14.483840 0.611080 24.629703 1.0000 1.0079
905 2 H 1 24.152715 15.499778 16.743544 1.0000 1.0079
906 2 H 1 25.619417 15.163728 16.371989 1.0000 1.0079
907 2 H 1 23.063746 14.748587 22.769734 1.0000 1.0079
908 2 H 1 24.425303 14.117929 22.694497 1.0000 1.0079
909 2 H 1 5.877139 14.267646 16.123933 1.0000 1.0079
910 2 H 1 5.514787 13.754205 14.701976 1.0000 1.0079
911 2 H 1 13.443091 15.382420 20.170626 1.0000 1.0079
912 2 H 1 13.229140 15.928766 21.655562 1.0000 1.0079
913 2 H 1 10.298726 10.959703 2.101824 1.0000 1.0079
914 2 H 1 9.295527 10.118729 1.232189 1.0000 1.0079
915 2 H 1 11.215468 17.826645 18.770376 1.0000 1.0079
916 2 H 1 10.502304 16.940201 17.787874 1.0000 1.0079
917 2 H 1 2.758619 16.751944 13.100534 1.0000 1.0079
918 2 H 1 4.231874 17.388928 13.406803 1.0000 1.0079
919 2 H 1 21.475014 19.099508 18.716336 1.0000 1.0079
920 2 H 1 22.098605 17.929790 18.015167 1.0000 1.0079
921 2 H 1 4.745739 6.021326 16.092428 1.0000 1.0079
922 2 H 1 3.506370 6.848774 16.327200 1.0000 1.0079
923 2 H 1 7.554389 1.829582 13.986719 1.0000 1.0079
924 2 H 1 6.355336 2.501583 14.439800 1.0000 1.0079
925 2 H 1 19.748194 16.450977 21.371734 1.0000 1.0079
926 2 H 1 18.475750 17.312922 21.438888 1.0000 1.0079
927 2 H 1 0.924660 17.493918 16.859664 1.0000 1.0079
928 2 H 1 2.151658 18.391919 16.825194 1.0000 1.0079
929 2 H 1 20.811851 10.225489 21.956926 1.0000 1.0079
930 2 H 1 21.234554 8.942840 22.489229 1.0000 1.0079
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932 2 H 1 9.835185 11.529949 21.230549 1.0000 1.0079
933 2 H 1 2.507424 14.681169 22.449743 1.0000 1.0079
934 2 H 1 2.420400 13.363019 21.873260 1.0000 1.0079
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937 2 H 1 8.659887 -0.157096 5.252954 1.0000 1.0079
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940 2 H 1 3.752649 20.515561 12.840039 1.0000 1.0079
941 2 H 1 7.511400 20.734258 18.760615 1.0000 1.0079
942 2 H 1 8.608896 19.864453 18.051020 1.0000 1.0079
943 2 H 1 11.595709 22.099618 0.582526 1.0000 1.0079
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945 2 H 1 1.346455 5.139079 15.435348 1.0000 1.0079
946 2 H 1 0.379542 6.169689 15.798307 1.0000 1.0079
947 2 H 1 4.262495 20.710346 16.204328 1.0000 1.0079
948 2 H 1 5.002901 20.951460 17.349452 1.0000 1.0079
949 2 H 1 12.931925 23.738602 10.458769 1.0000 1.0079
950 2 H 1 13.798242 24.483184 9.490884 1.0000 1.0079
951 2 H 1 10.646484 23.223878 12.779557 1.0000 1.0079
952 2 H 1 10.060836 21.834582 12.377192 1.0000 1.0079
953 2 H 1 10.322142 21.626908 14.680939 1.0000 1.0079
954 2 H 1 9.550673 21.012543 15.886788 1.0000 1.0079
955 2 H 1 2.696044 1.510895 25.042505 1.0000 1.0079
956 2 H 1 3.233766 2.888551 24.973798 1.0000 1.0079
957 2 H 1 21.604282 19.484063 24.875410 1.0000 1.0079
958 2 H 1 23.060440 19.368273 24.897283 1.0000 1.0079
959 2 H 1 11.638259 14.971937 22.623053 1.0000 1.0079
960 2 H 1 12.657289 15.293585 23.798163 1.0000 1.0079
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963 2 H 1 9.473895 10.909631 18.754164 1.0000 1.0079
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965 2 H 1 16.540364 13.888108 14.574315 1.0000 1.0079
966 2 H 1 17.879230 14.137901 15.211759 1.0000 1.0079
967 2 H 1 11.617302 7.636373 22.283118 1.0000 1.0079
968 2 H 1 12.916460 7.503643 21.475728 1.0000 1.0079
969 2 H 1 0.669398 20.878682 13.930146 1.0000 1.0079
970 2 H 1 0.752582 22.409796 14.199811 1.0000 1.0079
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976 2 H 1 10.899831 19.850094 23.591705 1.0000 1.0079
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978 2 H 1 2.981037 10.991224 21.339027 1.0000 1.0079
979 2 H 1 4.879149 11.926258 24.239434 1.0000 1.0079
980 2 H 1 3.857869 11.631126 23.295628 1.0000 1.0079
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982 2 H 1 5.503690 19.325843 25.488811 1.0000 1.0079
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984 2 H 1 7.703095 19.476602 15.005042 1.0000 1.0079
985 2 H 1 22.566423 17.420209 25.030188 1.0000 1.0079
986 2 H 1 23.529659 17.393807 23.834622 1.0000 1.0079
987 2 H 1 6.690605 23.935534 3.773624 1.0000 1.0079
988 2 H 1 7.425214 22.553652 3.779279 1.0000 1.0079
989 2 H 1 6.961073 13.934732 23.219533 1.0000 1.0079
990 2 H 1 6.315636 15.049113 22.415480 1.0000 1.0079
991 2 H 1 20.615732 15.833278 5.758756 1.0000 1.0079
992 2 H 1 20.249152 14.479851 5.314381 1.0000 1.0079
993 2 H 1 4.996259 -0.006196 15.700569 1.0000 1.0079
994 2 H 1 5.498007 0.991255 16.856918 1.0000 1.0079
995 2 H 1 9.623904 22.053979 18.752467 1.0000 1.0079
996 2 H 1 9.834945 23.541567 18.751484 1.0000 1.0079
997 2 H 1 13.883320 19.346042 21.153017 1.0000 1.0079
998 2 H 1 14.015974 17.861161 21.469560 1.0000 1.0079
999 2 H 1 7.726501 24.389630 15.192601 1.0000 1.0079
1000 2 H 1 7.786590 25.797482 15.720165 1.0000 1.0079
1001 2 H 1 1.338344 17.011080 23.353805 1.0000 1.0079
1002 2 H 1 0.312195 16.335172 22.467373 1.0000 1.0079
1003 2 H 1 9.931898 23.402512 24.286408 1.0000 1.0079
1004 2 H 1 8.771756 24.292567 24.464254 1.0000 1.0079
1005 2 H 1 7.101633 17.443100 20.073609 1.0000 1.0079
1006 2 H 1 8.586934 17.784791 19.626582 1.0000 1.0079
1007 2 H 1 1.990234 20.673900 11.104766 1.0000 1.0079
1008 2 H 1 1.656889 19.964239 9.731077 1.0000 1.0079
1009 2 H 1 8.169121 19.615114 23.156716 1.0000 1.0079
1010 2 H 1 8.441285 18.099063 23.884406 1.0000 1.0079
1011 2 H 1 1.654105 15.051966 14.066090 1.0000 1.0079
1012 2 H 1 0.328895 15.781505 13.470799 1.0000 1.0079
1013 2 H 1 7.662339 21.220513 21.828971 1.0000 1.0079
1014 2 H 1 9.138526 20.889324 21.798507 1.0000 1.0079
1015 2 H 1 9.285318 20.045614 4.572364 1.0000 1.0079
1016 2 H 1 10.670123 19.761872 4.153942 1.0000 1.0079
1017 2 H 1 4.116931 18.246874 20.983456 1.0000 1.0079
1018 2 H 1 5.227020 19.049066 21.719145 1.0000 1.0079
1019 2 H 1 12.043415 19.903494 19.451079 1.0000 1.0079
1020 2 H 1 13.078205 20.838283 18.783184 1.0000 1.0079
1021 2 H 1 11.718129 21.938888 16.343363 1.0000 1.0079
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1023 2 H 1 6.340114 24.904507 20.413051 1.0000 1.0079
1024 2 H 1 6.901348 23.603476 20.891156 1.0000 1.0079
1025 2 H 1 14.722274 6.942560 9.939923 1.0000 1.0079
1026 2 H 1 15.851761 6.614876 9.021212 1.0000 1.0079
1027 2 H 1 19.528192 6.703919 6.774073 1.0000 1.0079
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1038 2 H 1 18.565901 2.520538 9.676024 1.0000 1.0079
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1088 2 H 1 24.786962 8.204898 12.089125 1.0000 1.0079
1089 2 H 1 15.523579 8.297333 5.661149 1.0000 1.0079
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1091 2 H 1 19.971561 22.752972 2.861313 1.0000 1.0079
1092 2 H 1 19.202935 24.008299 2.891857 1.0000 1.0079
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1097 2 H 1 11.108389 7.762611 4.596837 1.0000 1.0079
1098 2 H 1 10.885280 9.120027 3.958761 1.0000 1.0079
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1103 2 H 1 1.001599 14.629444 11.893579 1.0000 1.0079
1104 2 H 1 1.260663 13.429319 11.023095 1.0000 1.0079
1105 2 H 1 23.261167 10.827251 11.612108 1.0000 1.0079
1106 2 H 1 22.223249 11.617928 10.831697 1.0000 1.0079
1107 2 H 1 15.932542 2.346605 14.301988 1.0000 1.0079
1108 2 H 1 15.212969 1.141906 14.723572 1.0000 1.0079
1109 2 H 1 19.765499 10.641458 10.045366 1.0000 1.0079
1110 2 H 1 20.396677 9.382690 9.562818 1.0000 1.0079
1111 2 H 1 16.976343 6.453648 3.886102 1.0000 1.0079
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1120 2 H 1 14.401907 3.485460 22.451186 1.0000 1.0079
1121 2 H 1 12.325473 11.521222 23.910755 1.0000 1.0079
1122 2 H 1 13.773969 11.359917 23.652014 1.0000 1.0079
1123 2 H 1 20.119075 20.596568 2.904783 1.0000 1.0079
1124 2 H 1 19.460425 20.856293 1.477825 1.0000 1.0079
1125 2 H 1 3.790107 7.678431 11.588912 1.0000 1.0079
1126 2 H 1 2.751981 8.639509 10.916085 1.0000 1.0079
1127 2 H 1 17.326913 3.983988 3.466449 1.0000 1.0079
1128 2 H 1 18.519630 4.361900 2.672679 1.0000 1.0079
1129 2 H 1 13.367738 9.187930 10.192396 1.0000 1.0079
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1131 2 H 1 22.401523 5.677298 22.072683 1.0000 1.0079
1132 2 H 1 22.791728 6.668302 21.109070 1.0000 1.0079
1133 2 H 1 21.034572 2.079583 8.239067 1.0000 1.0079
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1135 2 H 1 13.838326 10.869981 0.982986 1.0000 1.0079
1136 2 H 1 13.595642 9.534001 1.681691 1.0000 1.0079
1137 2 H 1 20.135663 4.073424 13.676445 1.0000 1.0079
1138 2 H 1 20.587120 5.254296 12.825232 1.0000 1.0079
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1142 2 H 1 2.740901 8.473656 5.387704 1.0000 1.0079
1143 2 H 1 17.640005 4.965885 9.735577 1.0000 1.0079
1144 2 H 1 18.374961 6.276322 9.505640 1.0000 1.0079
1145 2 H 1 22.214973 4.114424 14.580380 1.0000 1.0079
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1149 2 H 1 17.440824 24.657437 1.255604 1.0000 1.0079
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1151 2 H 1 23.593299 11.008645 7.476036 1.0000 1.0079
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1156 2 H 1 19.084794 4.165596 21.717967 1.0000 1.0079
1157 2 H 1 20.168610 12.188351 21.544047 1.0000 1.0079
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1163 2 H 1 14.191390 2.336480 18.953148 1.0000 1.0079
1164 2 H 1 14.731656 3.607714 18.358886 1.0000 1.0079
1165 2 H 1 17.399268 22.773372 20.859067 1.0000 1.0079
1166 2 H 1 17.480296 22.111169 19.470913 1.0000 1.0079
1167 2 H 1 24.739411 7.811369 18.911540 1.0000 1.0079
1168 2 H 1 24.149846 7.884805 17.385470 1.0000 1.0079
1169 2 H 1 22.364865 0.278646 23.672846 1.0000 1.0079
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1172 2 H 1 5.075608 3.697850 17.079311 1.0000 1.0079
1173 2 H 1 14.205729 6.798055 15.889514 1.0000 1.0079
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1175 2 H 1 14.832053 11.069402 17.744702 1.0000 1.0079
1176 2 H 1 16.370394 11.084549 17.483862 1.0000 1.0079
1177 2 H 1 15.434537 8.957301 9.544074 1.0000 1.0079
1178 2 H 1 15.252173 10.457753 9.387488 1.0000 1.0079
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1189 2 H 1 19.657731 22.714513 16.851028 1.0000 1.0079
1190 2 H 1 18.143855 22.684784 16.881600 1.0000 1.0079
1191 2 H 1 17.483361 24.334712 22.858257 1.0000 1.0079
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1196 2 H 1 18.523325 2.706622 12.981542 1.0000 1.0079
1197 2 H 1 24.012058 11.545578 23.493074 1.0000 1.0079
1198 2 H 1 22.887660 10.814300 22.753036 1.0000 1.0079
1199 2 H 1 23.974562 0.255672 21.207017 1.0000 1.0079
1200 2 H 1 24.478533 0.347395 22.555864 1.0000 1.0079
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1302 2 H 1 16.911226 20.974320 0.543915 1.0000 1.0079
1303 2 H 1 13.103400 17.989524 13.555094 1.0000 1.0079
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1305 2 H 1 15.500820 22.144797 7.551673 1.0000 1.0079
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1307 2 H 1 16.257141 11.868960 21.783869 1.0000 1.0079
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1309 2 H 1 10.325492 18.923040 6.347117 1.0000 1.0079
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1311 2 H 1 19.358737 18.079876 6.471161 1.0000 1.0079
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1313 2 H 1 15.418666 11.746066 15.072037 1.0000 1.0079
1314 2 H 1 14.605937 12.613496 14.203892 1.0000 1.0079
1315 2 H 1 18.408896 11.043560 6.614649 1.0000 1.0079
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1317 2 H 1 13.833117 13.665676 6.078925 1.0000 1.0079
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1319 2 H 1 16.824105 13.213355 6.595336 1.0000 1.0079
1320 2 H 1 17.952584 13.921142 5.921316 1.0000 1.0079
1321 2 H 1 16.012638 15.250871 20.708445 1.0000 1.0079
1322 2 H 1 16.686586 14.821304 19.452168 1.0000 1.0079
1323 2 H 1 13.933935 14.676297 0.904687 1.0000 1.0079
1324 2 H 1 13.545172 13.344135 0.260590 1.0000 1.0079
1325 2 H 1 21.872308 17.609760 5.265835 1.0000 1.0079
1326 2 H 1 22.661203 16.495384 4.447012 1.0000 1.0079
1327 2 H 1 20.625464 5.366030 9.995129 1.0000 1.0079
1328 2 H 1 20.400909 3.866013 10.146705 1.0000 1.0079
1329 2 H 1 14.082376 15.275931 8.053393 1.0000 1.0079
1330 2 H 1 15.386701 14.918841 8.860004 1.0000 1.0079
1331 2 H 1 17.867286 19.524384 6.132899 1.0000 1.0079
1332 2 H 1 17.388931 18.373701 5.273208 1.0000 1.0079
1333 2 H 1 18.517604 19.970122 24.336660 1.0000 1.0079
1334 2 H 1 19.035620 21.159745 23.582609 1.0000 1.0079
1335 2 H 1 6.819287 17.424905 6.871622 1.0000 1.0079
1336 2 H 1 6.910232 18.587869 6.026491 1.0000 1.0079
1337 2 H 1 0.980452 19.863774 -0.644249 1.0000 1.0079
1338 2 H 1 1.011163 18.727520 0.345880 1.0000 1.0079
1339 2 H 1 16.835896 6.342856 13.051281 1.0000 1.0079
1340 2 H 1 15.967260 7.561000 12.836703 1.0000 1.0079
1341 2 H 1 13.835409 23.623940 13.572867 1.0000 1.0079
1342 2 H 1 14.635882 22.810646 14.559642 1.0000 1.0079
1343 2 H 1 14.413219 16.370566 10.170103 1.0000 1.0079
1344 2 H 1 14.993084 16.726755 11.568176 1.0000 1.0079
1345 2 H 1 10.777094 22.216490 5.298658 1.0000 1.0079
1346 2 H 1 11.336990 23.497494 6.027294 1.0000 1.0079
1347 2 H 1 20.994913 12.135960 19.274770 1.0000 1.0079
1348 2 H 1 22.386364 12.301124 20.152760 1.0000 1.0079
1349 2 H 1 16.088948 17.393483 23.411168 1.0000 1.0079
1350 2 H 1 17.314086 17.582612 24.315111 1.0000 1.0079
1351 2 H 1 1.329954 14.734748 2.362164 1.0000 1.0079
1352 2 H 1 2.240629 13.735866 3.033776 1.0000 1.0079
1353 2 H 1 16.242785 19.253922 9.209341 1.0000 1.0079
1354 2 H 1 16.951991 18.419776 8.055139 1.0000 1.0079
1355 2 H 1 17.454723 17.520954 2.872726 1.0000 1.0079
1356 2 H 1 16.633223 18.823843 3.055461 1.0000 1.0079
1357 2 H 1 20.517014 19.402269 5.194218 1.0000 1.0079
1358 2 H 1 21.618326 20.353110 4.947191 1.0000 1.0079
1359 2 H 1 4.349717 17.730156 5.982626 1.0000 1.0079
1360 2 H 1 3.580801 18.879594 5.442662 1.0000 1.0079
1361 2 H 1 17.408389 12.223924 0.992510 1.0000 1.0079
1362 2 H 1 16.949998 12.310553 -0.394392 1.0000 1.0079
1363 2 H 1 16.333449 12.069063 13.096173 1.0000 1.0079
1364 2 H 1 16.507103 11.712946 11.543168 1.0000 1.0079
1365 2 H 1 21.609932 23.893541 3.521002 1.0000 1.0079
1366 2 H 1 22.898683 23.066400 3.375010 1.0000 1.0079
1367 2 H 1 15.708277 16.430152 5.089184 1.0000 1.0079
1368 2 H 1 16.220837 15.344698 6.025560 1.0000 1.0079
1369 2 H 1 9.134696 0.429817 9.240512 1.0000 1.0079
1370 2 H 1 10.256187 -0.577259 9.391073 1.0000 1.0079
1371 2 H 1 13.857102 4.117236 9.157559 1.0000 1.0079
1372 2 H 1 14.008006 3.081915 10.289060 1.0000 1.0079
1373 2 H 1 10.052640 17.574237 22.454249 1.0000 1.0079
1374 2 H 1 11.585523 17.607228 22.506058 1.0000 1.0079
1375 2 H 1 9.691827 16.094092 24.002518 1.0000 1.0079
1376 2 H 1 8.218510 15.989600 23.605464 1.0000 1.0079
1377 2 H 1 17.859384 21.778015 4.846254 1.0000 1.0079
1378 2 H 1 18.974559 22.097262 5.850900 1.0000 1.0079
1379 2 H 1 17.451500 14.365469 22.893530 1.0000 1.0079
1380 2 H 1 16.923416 15.406129 23.999808 1.0000 1.0079
1381 2 H 1 2.581357 22.190400 10.056589 1.0000 1.0079
1382 2 H 1 4.049013 22.445727 10.521648 1.0000 1.0079
1383 2 H 1 16.597600 17.601100 19.998300 1.0000 1.0079
1384 2 H 1 16.589171 18.870835 20.825169 1.0000 1.0079
1385 2 H 1 10.661418 19.122232 15.041063 1.0000 1.0079
1386 2 H 1 11.691950 18.293952 15.721290 1.0000 1.0079
1387 2 H 1 0.094994 21.263855 7.501200 1.0000 1.0079
1388 2 H 1 0.932722 22.239810 8.316933 1.0000 1.0079
1389 2 H 1 18.509086 13.950895 0.190143 1.0000 1.0079
1390 2 H 1 19.619590 13.020576 0.598996 1.0000 1.0079
1391 2 H 1 19.044831 1.322466 23.343654 1.0000 1.0079
1392 2 H 1 19.686057 0.167674 24.098637 1.0000 1.0079
1393 2 H 1 19.798360 17.251804 9.565930 1.0000 1.0079
1394 2 H 1 21.295113 17.450262 9.682182 1.0000 1.0079
1395 2 H 1 15.215958 17.787001 0.980800 1.0000 1.0079
1396 2 H 1 13.982582 18.650058 0.887356 1.0000 1.0079
1397 2 H 1 21.642656 17.644198 2.764089 1.0000 1.0079
1398 2 H 1 21.634970 16.476411 1.789879 1.0000 1.0079
1399 2 H 1 15.067251 17.826511 6.979253 1.0000 1.0079
1400 2 H 1 14.411457 19.016612 7.591893 1.0000 1.0079
1401 2 H 1 22.195316 15.370009 7.022836 1.0000 1.0079
1402 2 H 1 23.522989 14.642452 7.291215 1.0000 1.0079
1403 2 H 1 24.377298 1.828837 8.121302 1.0000 1.0079
1404 2 H 1 23.198335 1.978261 7.203864 1.0000 1.0079
1405 2 H 1 19.548232 16.772935 2.143384 1.0000 1.0079
1406 2 H 1 18.646855 15.571456 1.528429 1.0000 1.0079
1407 2 H 1 19.444048 -0.147492 6.249459 1.0000 1.0079
1408 2 H 1 18.565266 0.678659 7.158929 1.0000 1.0079
1409 2 H 1 6.836846 11.643300 23.070972 1.0000 1.0079
1410 2 H 1 7.557822 12.386457 24.185734 1.0000 1.0079
1411 2 H 1 17.170107 16.176465 17.743385 1.0000 1.0079
1412 2 H 1 17.772244 14.738823 17.653617 1.0000 1.0079
1413 2 H 1 20.638686 21.045172 21.885321 1.0000 1.0079
1414 2 H 1 19.316074 21.830301 21.449141 1.0000 1.0079
1415 2 H 1 20.736324 18.645839 21.599238 1.0000 1.0079
1416 2 H 1 21.782686 18.839544 22.744249 1.0000 1.0079
1417 2 H 1 10.626363 14.929628 14.153385 1.0000 1.0079
1418 2 H 1 11.089998 16.104178 15.043242 1.0000 1.0079
1419 2 H 1 17.130899 21.505267 11.630335 1.0000 1.0079
1420 2 H 1 15.925075 22.185483 12.172510 1.0000 1.0079
1421 2 H 1 22.174368 4.727442 18.159477 1.0000 1.0079
1422 2 H 1 22.898080 4.123454 16.905613 1.0000 1.0079
1423 2 H 1 2.024173 8.683825 0.659959 1.0000 1.0079
1424 2 H 1 1.585788 7.253366 0.983987 1.0000 1.0079
1425 2 H 1 18.841334 12.530370 16.472320 1.0000 1.0079
1426 2 H 1 19.824330 13.640142 16.659298 1.0000 1.0079
1427 2 H 1 5.926838 23.228401 10.618549 1.0000 1.0079
1428 2 H 1 5.028464 24.534242 10.478880 1.0000 1.0079
1429 2 H 1 11.722111 21.151748 10.307867 1.0000 1.0079
1430 2 H 1 13.157114 21.252900 10.818411 1.0000 1.0079
1431 2 H 1 13.819425 22.613872 16.879637 1.0000 1.0079
1432 2 H 1 14.770434 23.663694 16.638363 1.0000 1.0079
1433 2 H 1 20.313386 1.193552 18.699301 1.0000 1.0079
1434 2 H 1 21.737740 1.681293 19.081534 1.0000 1.0079
1435 2 H 1 20.122875 10.820223 3.684533 1.0000 1.0079
1436 2 H 1 20.238321 10.809228 5.271131 1.0000 1.0079
1437 2 H 1 -0.949928 14.783209 1.134457 1.0000 1.0079
1438 2 H 1 0.237106 14.053772 0.437325 1.0000 1.0079
1439 2 H 1 22.687893 20.820688 12.258247 1.0000 1.0079
1440 2 H 1 21.144444 20.966068 12.360582 1.0000 1.0079
1441 2 H 1 9.680915 20.031658 19.553805 1.0000 1.0079
1442 2 H 1 10.493815 19.207454 20.552964 1.0000 1.0079
1443 2 H 1 23.721128 14.870648 10.342375 1.0000 1.0079
1444 2 H 1 22.853156 15.484708 9.177957 1.0000 1.0079
1445 2 H 1 13.092578 15.305709 16.090295 1.0000 1.0079
1446 2 H 1 13.598676 16.346075 15.088819 1.0000 1.0079
1447 2 H 1 12.009877 15.213613 18.548503 1.0000 1.0079
1448 2 H 1 13.207007 14.243990 18.147277 1.0000 1.0079
1449 2 H 1 19.907333 22.600164 11.720049 1.0000 1.0079
1450 2 H 1 19.091306 21.373062 11.107911 1.0000 1.0079
1451 2 H 1 17.578186 17.727253 10.232430 1.0000 1.0079
1452 2 H 1 17.708621 16.435373 11.018366 1.0000 1.0079
1453 2 H 1 21.036633 15.393950 12.749614 1.0000 1.0079
1454 2 H 1 21.923570 15.738024 11.476048 1.0000 1.0079
1455 2 H 1 18.801746 17.582160 16.655573 1.0000 1.0079
1456 2 H 1 17.721173 18.491951 17.272045 1.0000 1.0079
1457 2 H 1 15.899623 16.157587 14.827952 1.0000 1.0079
1458 2 H 1 15.522919 17.467126 14.315570 1.0000 1.0079
1459 2 H 1 20.947702 20.547070 16.508030 1.0000 1.0079
1460 2 H 1 21.221140 21.833834 15.567210 1.0000 1.0079
1461 2 H 1 25.359552 17.756662 7.549322 1.0000 1.0079
1462 2 H 1 23.990097 16.936321 7.460878 1.0000 1.0079
1463 2 H 1 21.143752 16.484304 15.859205 1.0000 1.0079
1464 2 H 1 22.406544 17.431534 15.800005 1.0000 1.0079
1465 2 H 1 19.806820 19.187069 12.751483 1.0000 1.0079
1466 2 H 1 18.820710 18.109626 11.987714 1.0000 1.0079
1467 2 H 1 21.392074 23.372551 6.336247 1.0000 1.0079
1468 2 H 1 20.467577 23.105602 5.191114 1.0000 1.0079
1469 2 H 1 14.103155 23.321952 24.385677 1.0000 1.0079
1470 2 H 1 15.220482 23.663692 23.346798 1.0000 1.0079
1471 2 H 1 24.433763 14.935751 19.143593 1.0000 1.0079
1472 2 H 1 24.014613 15.063741 20.644136 1.0000 1.0079
1473 2 H 1 16.588175 20.704488 17.944379 1.0000 1.0079
1474 2 H 1 15.931791 22.046681 17.715431 1.0000 1.0079
1475 2 H 1 20.227185 15.001196 8.664545 1.0000 1.0079
1476 2 H 1 20.260015 13.980382 7.596534 1.0000 1.0079
1477 2 H 1 17.426726 18.806941 13.485390 1.0000 1.0079
1478 2 H 1 16.396301 20.049500 13.175374 1.0000 1.0079
1479 2 H 1 1.608570 16.331792 25.577078 1.0000 1.0079
1480 2 H 1 2.943771 16.615469 24.949826 1.0000 1.0079
1481 2 H 1 11.935570 2.152714 19.828056 1.0000 1.0079
1482 2 H 1 12.960548 1.770069 20.960678 1.0000 1.0079
1483 2 H 1 18.026458 10.173364 16.506173 1.0000 1.0079
1484 2 H 1 18.629911 10.045046 17.989289 1.0000 1.0079
1485 2 H 1 3.480989 22.656956 21.148702 1.0000 1.0079
1486 2 H 1 2.952035 22.052224 19.913560 1.0000 1.0079
1487 2 H 1 24.993148 12.718239 19.784091 1.0000 1.0079
1488 2 H 1 24.580300 11.994188 21.060784 1.0000 1.0079
1489 2 H 1 19.218623 18.693236 19.161290 1.0000 1.0079
1490 2 H 1 19.199851 20.102324 19.611685 1.0000 1.0079
1491 2 H 1 4.817720 20.149437 3.414408 1.0000 1.0079
1492 2 H 1 4.804765 18.577902 2.959535 1.0000 1.0079
1493 2 H 1 24.949873 19.206846 11.870748 1.0000 1.0079
1494 2 H 1 24.830116 20.689897 11.923579 1.0000 1.0079
1495 2 H 1 23.307506 18.937174 10.218413 1.0000 1.0079
1496 2 H 1 22.039881 19.234334 11.057409 1.0000 1.0079
1497 2 H 1 14.629588 1.157950 16.898729 1.0000 1.0079
1498 2 H 1 13.480262 0.509862 16.318512 1.0000 1.0079
1499 2 H 1 21.211963 22.888806 25.032631 1.0000 1.0079
1500 2 H 1 20.658088 22.994893 23.622204 1.0000 1.0079
1501 2 H 1 20.365095 13.267418 13.918834 1.0000 1.0079
1502 2 H 1 19.170454 14.345021 13.829015 1.0000 1.0079
1503 2 H 1 12.266967 12.818144 13.212754 1.0000 1.0079
1504 2 H 1 13.331193 12.359657 12.366621 1.0000 1.0079
1505 2 H 1 10.095590 22.854244 22.118583 1.0000 1.0079
1506 2 H 1 10.630269 22.462283 20.782914 1.0000 1.0079
1507 2 H 1 18.784995 15.882420 14.963373 1.0000 1.0079
1508 2 H 1 19.242168 17.299059 14.343549 1.0000 1.0079
1509 2 H 1 21.352736 24.702625 21.751587 1.0000 1.0079
1510 2 H 1 22.082120 23.787040 20.647150 1.0000 1.0079
1511 2 H 1 18.208667 20.050004 9.032468 1.0000 1.0079
1512 2 H 1 18.254982 21.527645 8.784257 1.0000 1.0079
1513 2 H 1 14.291490 19.366449 23.692695 1.0000 1.0079
1514 2 H 1 13.077197 20.068059 24.294947 1.0000 1.0079
1515 2 H 1 24.527740 22.880854 -0.598786 1.0000 1.0079
1516 2 H 1 24.213679 23.036197 0.826496 1.0000 1.0079
1517 2 H 1 21.893612 13.858892 16.095030 1.0000 1.0079
1518 2 H 1 21.792377 14.322456 17.610212 1.0000 1.0079
1519 2 H 1 21.956218 23.702714 14.739223 1.0000 1.0079
1520 2 H 1 22.676720 22.753131 13.789969 1.0000 1.0079
1521 2 H 1 22.049834 14.339602 2.189384 1.0000 1.0079
1522 2 H 1 21.759437 14.228326 0.648228 1.0000 1.0079
1523 2 H 1 23.772133 17.710852 14.062952 1.0000 1.0079
1524 2 H 1 23.150933 16.556913 13.194553 1.0000 1.0079
1525 2 H 1 1.316281 1.602590 16.159632 1.0000 1.0079
1526 2 H 1 2.755796 1.410857 15.801241 1.0000 1.0079
1527 2 H 1 16.452611 19.450839 15.697312 1.0000 1.0079
1528 2 H 1 15.461293 18.970524 16.702564 1.0000 1.0079
1529 2 H 1 24.530033 18.645282 21.870043 1.0000 1.0079
1530 2 H 1 23.440718 19.527826 21.211589 1.0000 1.0079
1531 2 H 1 0.413589 21.209118 19.550587 1.0000 1.0079
1532 2 H 1 0.376858 22.304025 20.677900 1.0000 1.0079
1533 2 H 1 14.663840 18.586096 10.403312 1.0000 1.0079
1534 2 H 1 15.018499 20.072672 10.892139 1.0000 1.0079
1535 2 H 1 23.989404 22.766250 16.480490 1.0000 1.0079
1536 2 H 1 24.283473 21.809530 17.619533 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 50
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 448 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 600.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -270 269 Points: 540
PW_GRID| Bounds 2 -270 269 Points: 540
PW_GRID| Bounds 3 -270 269 Points: 540
PW_GRID| Volume element (a.u.^3) 0.6587E-03 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 351482.1 351540 351000
PW_GRID| G-Rays 650.9 651 650
PW_GRID| Real Space Points 351482.1 583200 291600
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ pw_grids.F:1554 *
*******************************************************************************
===== Routine Calling Stack =====
8 pw_grid_assign
7 pw_grid_setup_internal
6 pw_grid_setup
5 pw_env_rebuild
4 qs_env_rebuild_pw_env
3 qs_env_setup
2 qs_init_subsys
1 CP2K
*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: H2O-512-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 448
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-08-26 09:00:27.660
***** ** *** *** ** PROGRAM STARTED ON cm4r13c01s05
** **** ****** PROGRAM STARTED BY di35heh
***** ** ** ** ** PROGRAM PROCESS ID 138616
**** ** ******* ** PROGRAM STARTED IN /dss/dsshome1/03/di35heh/H2O-512/pw6b
95d3/HF_34/H2O/md1
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number:
CP2K| cp2kflags: omp libint fftw3 fftw3_mkl libxc parallel scalapack xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2025-08-01 16:39:38
CP2K| Program compiled on cm4devel
CP2K| Program compiled for x86_64
CP2K| Data directory path /dss/lrzsys/sys/spack/release/24.4.0/opt/icelake/c
CP2K| Input file name H2O_512.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-512
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 448
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8480+
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527995976 527995968 527996004 527995987
MEMORY| MemFree 476235656 476235404 479207480 478006993
MEMORY| Buffers 1136 1092 1156 1121
MEMORY| Cached 7080340 5673508 7080340 6443520
MEMORY| Slab 1663652 1450536 1663652 1561343
MEMORY| SReclaimable 297460 252764 297460 272735
MEMORY| MemLikelyFree 483614592 483614340 485527604 484724369
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 15369.530104
CELL_TOP| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_TOP| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_TOP| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 15369.530104
CELL| Vector a [angstrom]: 24.863 0.000 0.000 |a| = 24.863000
CELL| Vector b [angstrom]: 0.000 24.863 0.000 |b| = 24.863000
CELL| Vector c [angstrom]: 0.000 0.000 24.863 |c| = 24.863000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 15369.530104
CELL_REF| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_REF| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_REF| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
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** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
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DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_MGGA_XC_PW6B95:
FUNCTIONAL| [1] Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005),
FUNCTIONAL| doi: 10.1021/jp050536c
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| a1 Damping Factor: 0.4145
vdW POTENTIAL| s8 Scaling Factor: 1.2177
vdW POTENTIAL| a2 Damping Factor: 4.8593
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 600.0
QS| Multi grid cutoff [a.u.]: 1) grid level 600.0
QS| 2) grid level 200.0
QS| 3) grid level 66.7
QS| 4) grid level 22.2
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 40.0
QS| Interaction thresholds: eps_pgf_orb: 3.2E-08
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-17
QS| eps_rho_gspace: 1.0E-15
QS| eps_rho_rspace: 1.0E-15
QS| eps_gvg_rspace: 3.2E-08
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 3.2E-10
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 512
Orbital Basis Set TZV2P-MOLOPT-GTH-q6
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 12.015955 1.228006
5.108150 1.271453
2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 8
Number of spherical basis functions: 8
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.270610 0.267404
2 1 1s 0.884930 0.707256
8.504090 -0.906597
3 1 1px 0.310400 0.330250
3 1 1py 0.310400 0.330250
3 1 1pz 0.310400 0.330250
4 1 1px 1.382560 1.756990
6.082640 3.818529
4 1 1py 1.382560 1.756990
6.082640 3.818529
4 1 1pz 1.382560 1.756990
6.082640 3.818529
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE0-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.214783
Electronic configuration (s p d ...): 2 4 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.246710 -16.655333 2.508548
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.221002 18.343705
2. Atomic kind: H Number of atoms: 1024
Orbital Basis Set TZV2P-MOLOPT-GTH-q1
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 9
Number of spherical basis functions: 9
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 11.478000 -0.079256
3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 4s 11.478000 -0.246880
3.700759 0.023016
1.446884 -1.109374
0.716815 1.524652
0.247919 -0.227968
0.066918 -0.037343
0.021708 0.005696
1 4 3px 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3py 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3pz 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 5 4px 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4py 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4pz 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 2
Number of spherical basis functions: 2
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.404894
3.585030 0.334062
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 1536
- Shell sets: 1536
- Shells: 9216
- Primitive Cartesian functions: 10752
- Cartesian basis functions: 21504
- Spherical basis functions: 20480
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 4096
- Shells: 4096
- Primitive Cartesian functions: 6144
- Cartesian basis functions: 6144
- Spherical basis functions: 6144
Maximum angular momentum 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 5.291182 6.527741 6.979661 6.0000 15.9994
2 1 O 8 4.703563 4.911807 8.978059 6.0000 15.9994
3 1 O 8 3.879213 17.735230 16.693005 6.0000 15.9994
4 1 O 8 10.863062 14.125051 12.721518 6.0000 15.9994
5 1 O 8 22.452642 5.853954 5.881484 6.0000 15.9994
6 1 O 8 24.326573 1.180307 9.848320 6.0000 15.9994
7 1 O 8 2.305854 23.284409 5.971235 6.0000 15.9994
8 1 O 8 14.298437 5.750474 5.355586 6.0000 15.9994
9 1 O 8 11.802848 2.734765 13.122884 6.0000 15.9994
10 1 O 8 9.704606 11.521342 5.359334 6.0000 15.9994
11 1 O 8 2.430021 9.321907 22.042748 6.0000 15.9994
12 1 O 8 2.435552 11.382487 6.557686 6.0000 15.9994
13 1 O 8 2.991232 11.395199 1.922604 6.0000 15.9994
14 1 O 8 8.829461 3.566954 20.989494 6.0000 15.9994
15 1 O 8 16.258620 1.247157 4.769298 6.0000 15.9994
16 1 O 8 1.904773 9.359937 9.589922 6.0000 15.9994
17 1 O 8 7.132590 1.169741 12.363605 6.0000 15.9994
18 1 O 8 7.547288 4.772495 4.423271 6.0000 15.9994
19 1 O 8 4.375677 1.628838 4.402354 6.0000 15.9994
20 1 O 8 6.641495 3.274462 8.275964 6.0000 15.9994
21 1 O 8 24.822146 10.832421 1.702598 6.0000 15.9994
22 1 O 8 5.530876 4.099685 21.870173 6.0000 15.9994
23 1 O 8 6.173774 6.350637 2.108489 6.0000 15.9994
24 1 O 8 7.964333 6.971167 7.874671 6.0000 15.9994
25 1 O 8 2.192216 3.887562 9.523918 6.0000 15.9994
26 1 O 8 6.840899 15.968743 4.203822 6.0000 15.9994
27 1 O 8 8.071664 9.959736 6.884870 6.0000 15.9994
28 1 O 8 11.576161 10.807657 3.230650 6.0000 15.9994
29 1 O 8 6.967148 11.491841 2.878270 6.0000 15.9994
30 1 O 8 6.059608 12.657186 13.400373 6.0000 15.9994
31 1 O 8 5.292918 17.020157 14.546440 6.0000 15.9994
32 1 O 8 7.989979 7.599587 3.826946 6.0000 15.9994
33 1 O 8 1.973108 6.695062 7.680351 6.0000 15.9994
34 1 O 8 11.903818 1.891673 0.645697 6.0000 15.9994
35 1 O 8 23.522115 3.912691 10.306243 6.0000 15.9994
36 1 O 8 17.475715 24.763496 8.657777 6.0000 15.9994
37 1 O 8 5.734417 12.188811 8.345980 6.0000 15.9994
38 1 O 8 4.661746 24.387098 2.722104 6.0000 15.9994
39 1 O 8 11.463219 6.536738 7.971249 6.0000 15.9994
40 1 O 8 16.919524 2.881177 9.041966 6.0000 15.9994
41 1 O 8 7.344763 2.200025 3.715350 6.0000 15.9994
42 1 O 8 11.828744 2.808082 9.547585 6.0000 15.9994
43 1 O 8 10.155479 14.077403 8.896823 6.0000 15.9994
44 1 O 8 6.453094 3.614968 1.089349 6.0000 15.9994
45 1 O 8 1.174295 0.842175 5.193756 6.0000 15.9994
46 1 O 8 4.647394 10.645351 11.701065 6.0000 15.9994
47 1 O 8 8.111266 25.233704 0.831089 6.0000 15.9994
48 1 O 8 1.678008 2.528215 22.282913 6.0000 15.9994
49 1 O 8 0.618364 8.768851 4.069619 6.0000 15.9994
50 1 O 8 10.171965 2.142319 3.178873 6.0000 15.9994
51 1 O 8 8.331592 4.805281 10.253836 6.0000 15.9994
52 1 O 8 23.613570 4.008137 0.164307 6.0000 15.9994
53 1 O 8 3.153505 13.228656 8.630857 6.0000 15.9994
54 1 O 8 8.922140 11.843346 11.265805 6.0000 15.9994
55 1 O 8 10.245212 23.275341 3.071313 6.0000 15.9994
56 1 O 8 1.322100 6.156611 4.467284 6.0000 15.9994
57 1 O 8 11.964344 4.039626 7.216718 6.0000 15.9994
58 1 O 8 21.586378 1.561580 2.248681 6.0000 15.9994
59 1 O 8 10.285318 14.260395 5.518284 6.0000 15.9994
60 1 O 8 8.956709 4.486544 6.804034 6.0000 15.9994
61 1 O 8 8.070030 7.861878 10.226751 6.0000 15.9994
62 1 O 8 10.910014 11.569329 9.666829 6.0000 15.9994
63 1 O 8 6.213780 9.530399 4.984351 6.0000 15.9994
64 1 O 8 12.965846 14.955374 4.999247 6.0000 15.9994
65 1 O 8 0.769797 7.130640 20.448259 6.0000 15.9994
66 1 O 8 1.294312 11.856997 16.009845 6.0000 15.9994
67 1 O 8 23.410819 13.106555 12.383807 6.0000 15.9994
68 1 O 8 6.872986 10.274551 21.982843 6.0000 15.9994
69 1 O 8 1.701896 2.706793 19.783473 6.0000 15.9994
70 1 O 8 6.746209 4.853203 12.623078 6.0000 15.9994
71 1 O 8 6.879343 22.727854 22.570996 6.0000 15.9994
72 1 O 8 13.440850 5.447767 18.410346 6.0000 15.9994
73 1 O 8 9.652599 2.496830 -0.614392 6.0000 15.9994
74 1 O 8 8.703411 8.082713 21.346913 6.0000 15.9994
75 1 O 8 0.786233 3.958034 14.269588 6.0000 15.9994
76 1 O 8 22.105267 9.607797 19.103422 6.0000 15.9994
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783 2 H 1 12.864101 25.089365 3.275729 1.0000 1.0079
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790 2 H 1 4.994098 2.485377 7.371045 1.0000 1.0079
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792 2 H 1 24.041291 18.915558 3.985666 1.0000 1.0079
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801 2 H 1 25.348094 17.748979 9.568850 1.0000 1.0079
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810 2 H 1 10.102148 19.399585 1.666641 1.0000 1.0079
811 2 H 1 4.556855 14.702956 19.131768 1.0000 1.0079
812 2 H 1 5.911545 13.915448 18.943113 1.0000 1.0079
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830 2 H 1 4.117332 -0.166957 13.067695 1.0000 1.0079
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832 2 H 1 16.923328 14.753956 12.381421 1.0000 1.0079
833 2 H 1 4.531108 22.666365 3.793670 1.0000 1.0079
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840 2 H 1 7.165003 15.166442 8.435792 1.0000 1.0079
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843 2 H 1 0.564969 10.956699 12.146748 1.0000 1.0079
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862 2 H 1 6.700683 21.943922 11.893093 1.0000 1.0079
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864 2 H 1 23.782942 11.979319 5.581971 1.0000 1.0079
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871 2 H 1 3.625906 16.247211 17.784648 1.0000 1.0079
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880 2 H 1 19.633505 17.538983 25.007737 1.0000 1.0079
881 2 H 1 6.738729 17.581838 10.938324 1.0000 1.0079
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891 2 H 1 10.619077 5.864562 12.599408 1.0000 1.0079
892 2 H 1 10.905926 4.344591 12.525916 1.0000 1.0079
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978 2 H 1 2.981037 10.991224 21.339027 1.0000 1.0079
979 2 H 1 4.879149 11.926258 24.239434 1.0000 1.0079
980 2 H 1 3.857869 11.631126 23.295628 1.0000 1.0079
981 2 H 1 6.281864 18.765648 24.269879 1.0000 1.0079
982 2 H 1 5.503690 19.325843 25.488811 1.0000 1.0079
983 2 H 1 6.740830 20.045772 15.936413 1.0000 1.0079
984 2 H 1 7.703095 19.476602 15.005042 1.0000 1.0079
985 2 H 1 22.566423 17.420209 25.030188 1.0000 1.0079
986 2 H 1 23.529659 17.393807 23.834622 1.0000 1.0079
987 2 H 1 6.690605 23.935534 3.773624 1.0000 1.0079
988 2 H 1 7.425214 22.553652 3.779279 1.0000 1.0079
989 2 H 1 6.961073 13.934732 23.219533 1.0000 1.0079
990 2 H 1 6.315636 15.049113 22.415480 1.0000 1.0079
991 2 H 1 20.615732 15.833278 5.758756 1.0000 1.0079
992 2 H 1 20.249152 14.479851 5.314381 1.0000 1.0079
993 2 H 1 4.996259 -0.006196 15.700569 1.0000 1.0079
994 2 H 1 5.498007 0.991255 16.856918 1.0000 1.0079
995 2 H 1 9.623904 22.053979 18.752467 1.0000 1.0079
996 2 H 1 9.834945 23.541567 18.751484 1.0000 1.0079
997 2 H 1 13.883320 19.346042 21.153017 1.0000 1.0079
998 2 H 1 14.015974 17.861161 21.469560 1.0000 1.0079
999 2 H 1 7.726501 24.389630 15.192601 1.0000 1.0079
1000 2 H 1 7.786590 25.797482 15.720165 1.0000 1.0079
1001 2 H 1 1.338344 17.011080 23.353805 1.0000 1.0079
1002 2 H 1 0.312195 16.335172 22.467373 1.0000 1.0079
1003 2 H 1 9.931898 23.402512 24.286408 1.0000 1.0079
1004 2 H 1 8.771756 24.292567 24.464254 1.0000 1.0079
1005 2 H 1 7.101633 17.443100 20.073609 1.0000 1.0079
1006 2 H 1 8.586934 17.784791 19.626582 1.0000 1.0079
1007 2 H 1 1.990234 20.673900 11.104766 1.0000 1.0079
1008 2 H 1 1.656889 19.964239 9.731077 1.0000 1.0079
1009 2 H 1 8.169121 19.615114 23.156716 1.0000 1.0079
1010 2 H 1 8.441285 18.099063 23.884406 1.0000 1.0079
1011 2 H 1 1.654105 15.051966 14.066090 1.0000 1.0079
1012 2 H 1 0.328895 15.781505 13.470799 1.0000 1.0079
1013 2 H 1 7.662339 21.220513 21.828971 1.0000 1.0079
1014 2 H 1 9.138526 20.889324 21.798507 1.0000 1.0079
1015 2 H 1 9.285318 20.045614 4.572364 1.0000 1.0079
1016 2 H 1 10.670123 19.761872 4.153942 1.0000 1.0079
1017 2 H 1 4.116931 18.246874 20.983456 1.0000 1.0079
1018 2 H 1 5.227020 19.049066 21.719145 1.0000 1.0079
1019 2 H 1 12.043415 19.903494 19.451079 1.0000 1.0079
1020 2 H 1 13.078205 20.838283 18.783184 1.0000 1.0079
1021 2 H 1 11.718129 21.938888 16.343363 1.0000 1.0079
1022 2 H 1 11.437755 22.557338 17.723806 1.0000 1.0079
1023 2 H 1 6.340114 24.904507 20.413051 1.0000 1.0079
1024 2 H 1 6.901348 23.603476 20.891156 1.0000 1.0079
1025 2 H 1 14.722274 6.942560 9.939923 1.0000 1.0079
1026 2 H 1 15.851761 6.614876 9.021212 1.0000 1.0079
1027 2 H 1 19.528192 6.703919 6.774073 1.0000 1.0079
1028 2 H 1 21.114316 6.843996 6.481788 1.0000 1.0079
1029 2 H 1 13.365835 13.560759 10.142348 1.0000 1.0079
1030 2 H 1 12.504941 12.248308 10.216329 1.0000 1.0079
1031 2 H 1 24.579594 12.319994 9.312452 1.0000 1.0079
1032 2 H 1 23.205856 13.021937 9.228890 1.0000 1.0079
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1034 2 H 1 11.580087 10.121208 7.621977 1.0000 1.0079
1035 2 H 1 15.602285 23.022748 4.557092 1.0000 1.0079
1036 2 H 1 14.266759 23.609707 4.553029 1.0000 1.0079
1037 2 H 1 19.509324 1.778886 10.655738 1.0000 1.0079
1038 2 H 1 18.565901 2.520538 9.676024 1.0000 1.0079
1039 2 H 1 23.916591 4.742068 8.803974 1.0000 1.0079
1040 2 H 1 24.573557 4.408694 7.565456 1.0000 1.0079
1041 2 H 1 19.800832 8.682303 12.127919 1.0000 1.0079
1042 2 H 1 21.188511 8.172695 12.344498 1.0000 1.0079
1043 2 H 1 13.931336 4.757778 0.411533 1.0000 1.0079
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1045 2 H 1 19.086522 2.688668 4.009551 1.0000 1.0079
1046 2 H 1 19.511928 1.537372 5.051188 1.0000 1.0079
1047 2 H 1 10.723027 10.397517 23.127898 1.0000 1.0079
1048 2 H 1 10.146481 11.756409 23.574791 1.0000 1.0079
1049 2 H 1 16.819401 9.048643 3.754553 1.0000 1.0079
1050 2 H 1 16.663571 10.146115 2.797867 1.0000 1.0079
1051 2 H 1 -0.175712 1.346495 1.230410 1.0000 1.0079
1052 2 H 1 0.581099 0.712115 0.090502 1.0000 1.0079
1053 2 H 1 16.959533 22.710738 3.020416 1.0000 1.0079
1054 2 H 1 16.245710 21.393993 2.916114 1.0000 1.0079
1055 2 H 1 20.183639 7.168840 8.909432 1.0000 1.0079
1056 2 H 1 20.032551 7.289924 10.446827 1.0000 1.0079
1057 2 H 1 11.641206 7.496886 13.842068 1.0000 1.0079
1058 2 H 1 10.646137 7.991520 14.980089 1.0000 1.0079
1059 2 H 1 22.445243 3.000899 3.720842 1.0000 1.0079
1060 2 H 1 21.281259 3.093927 4.642593 1.0000 1.0079
1061 2 H 1 15.431380 4.260792 6.078763 1.0000 1.0079
1062 2 H 1 16.080662 3.087254 5.520234 1.0000 1.0079
1063 2 H 1 18.376353 24.297182 13.924834 1.0000 1.0079
1064 2 H 1 17.063530 24.902298 13.630423 1.0000 1.0079
1065 2 H 1 18.473943 7.323794 1.264217 1.0000 1.0079
1066 2 H 1 17.497093 8.435437 1.399705 1.0000 1.0079
1067 2 H 1 15.631778 5.309227 2.159851 1.0000 1.0079
1068 2 H 1 14.996759 3.966336 2.059874 1.0000 1.0079
1069 2 H 1 21.876685 3.754994 0.159494 1.0000 1.0079
1070 2 H 1 20.890140 2.641801 0.641834 1.0000 1.0079
1071 2 H 1 23.592174 9.960415 9.683613 1.0000 1.0079
1072 2 H 1 23.920341 8.785915 8.823950 1.0000 1.0079
1073 2 H 1 12.517563 6.791305 2.988103 1.0000 1.0079
1074 2 H 1 11.684713 5.523562 3.450228 1.0000 1.0079
1075 2 H 1 13.644989 8.908852 6.777397 1.0000 1.0079
1076 2 H 1 14.415110 7.881954 7.682569 1.0000 1.0079
1077 2 H 1 23.494855 0.819823 3.291677 1.0000 1.0079
1078 2 H 1 24.942773 0.871887 3.630895 1.0000 1.0079
1079 2 H 1 0.701604 4.751558 3.304450 1.0000 1.0079
1080 2 H 1 0.468520 3.264950 3.053467 1.0000 1.0079
1081 2 H 1 22.632836 8.339749 3.031500 1.0000 1.0079
1082 2 H 1 22.510652 7.792845 4.487689 1.0000 1.0079
1083 2 H 1 18.651978 8.153260 15.371692 1.0000 1.0079
1084 2 H 1 18.171323 9.141462 14.394928 1.0000 1.0079
1085 2 H 1 12.716313 6.692252 11.710526 1.0000 1.0079
1086 2 H 1 12.139572 8.038674 11.601828 1.0000 1.0079
1087 2 H 1 24.997159 6.722251 11.860894 1.0000 1.0079
1088 2 H 1 24.786962 8.204898 12.089125 1.0000 1.0079
1089 2 H 1 15.523579 8.297333 5.661149 1.0000 1.0079
1090 2 H 1 16.872918 7.647285 5.618506 1.0000 1.0079
1091 2 H 1 19.971561 22.752972 2.861313 1.0000 1.0079
1092 2 H 1 19.202935 24.008299 2.891857 1.0000 1.0079
1093 2 H 1 14.669441 1.980335 3.927239 1.0000 1.0079
1094 2 H 1 13.448524 2.733768 3.404365 1.0000 1.0079
1095 2 H 1 23.386460 6.409064 9.025334 1.0000 1.0079
1096 2 H 1 22.803993 7.047527 10.288829 1.0000 1.0079
1097 2 H 1 11.108389 7.762611 4.596837 1.0000 1.0079
1098 2 H 1 10.885280 9.120027 3.958761 1.0000 1.0079
1099 2 H 1 18.865464 24.643162 10.312519 1.0000 1.0079
1100 2 H 1 18.712135 24.537816 11.885539 1.0000 1.0079
1101 2 H 1 2.316683 15.599282 6.667457 1.0000 1.0079
1102 2 H 1 2.681219 14.332349 5.794981 1.0000 1.0079
1103 2 H 1 1.001599 14.629444 11.893579 1.0000 1.0079
1104 2 H 1 1.260663 13.429319 11.023095 1.0000 1.0079
1105 2 H 1 23.261167 10.827251 11.612108 1.0000 1.0079
1106 2 H 1 22.223249 11.617928 10.831697 1.0000 1.0079
1107 2 H 1 15.932542 2.346605 14.301988 1.0000 1.0079
1108 2 H 1 15.212969 1.141906 14.723572 1.0000 1.0079
1109 2 H 1 19.765499 10.641458 10.045366 1.0000 1.0079
1110 2 H 1 20.396677 9.382690 9.562818 1.0000 1.0079
1111 2 H 1 16.976343 6.453648 3.886102 1.0000 1.0079
1112 2 H 1 15.643981 5.707351 4.234760 1.0000 1.0079
1113 2 H 1 14.845375 5.931815 11.992001 1.0000 1.0079
1114 2 H 1 14.186528 4.934831 11.117492 1.0000 1.0079
1115 2 H 1 15.241153 9.543058 11.876269 1.0000 1.0079
1116 2 H 1 14.554673 9.041463 13.116759 1.0000 1.0079
1117 2 H 1 18.040092 10.624278 12.598340 1.0000 1.0079
1118 2 H 1 19.445463 10.840667 13.090055 1.0000 1.0079
1119 2 H 1 14.626185 2.607653 23.687393 1.0000 1.0079
1120 2 H 1 14.401907 3.485460 22.451186 1.0000 1.0079
1121 2 H 1 12.325473 11.521222 23.910755 1.0000 1.0079
1122 2 H 1 13.773969 11.359917 23.652014 1.0000 1.0079
1123 2 H 1 20.119075 20.596568 2.904783 1.0000 1.0079
1124 2 H 1 19.460425 20.856293 1.477825 1.0000 1.0079
1125 2 H 1 3.790107 7.678431 11.588912 1.0000 1.0079
1126 2 H 1 2.751981 8.639509 10.916085 1.0000 1.0079
1127 2 H 1 17.326913 3.983988 3.466449 1.0000 1.0079
1128 2 H 1 18.519630 4.361900 2.672679 1.0000 1.0079
1129 2 H 1 13.367738 9.187930 10.192396 1.0000 1.0079
1130 2 H 1 12.075120 10.053459 10.049884 1.0000 1.0079
1131 2 H 1 22.401523 5.677298 22.072683 1.0000 1.0079
1132 2 H 1 22.791728 6.668302 21.109070 1.0000 1.0079
1133 2 H 1 21.034572 2.079583 8.239067 1.0000 1.0079
1134 2 H 1 20.540675 1.760453 6.806651 1.0000 1.0079
1135 2 H 1 13.838326 10.869981 0.982986 1.0000 1.0079
1136 2 H 1 13.595642 9.534001 1.681691 1.0000 1.0079
1137 2 H 1 20.135663 4.073424 13.676445 1.0000 1.0079
1138 2 H 1 20.587120 5.254296 12.825232 1.0000 1.0079
1139 2 H 1 17.268180 5.168507 6.331810 1.0000 1.0079
1140 2 H 1 17.407632 6.026375 7.536759 1.0000 1.0079
1141 2 H 1 2.818471 8.034315 6.854094 1.0000 1.0079
1142 2 H 1 2.740901 8.473656 5.387704 1.0000 1.0079
1143 2 H 1 17.640005 4.965885 9.735577 1.0000 1.0079
1144 2 H 1 18.374961 6.276322 9.505640 1.0000 1.0079
1145 2 H 1 22.214973 4.114424 14.580380 1.0000 1.0079
1146 2 H 1 22.316957 2.612377 15.065069 1.0000 1.0079
1147 2 H 1 1.405954 15.286771 9.531478 1.0000 1.0079
1148 2 H 1 2.360622 14.857294 8.488223 1.0000 1.0079
1149 2 H 1 17.440824 24.657437 1.255604 1.0000 1.0079
1150 2 H 1 17.991089 23.523111 0.435335 1.0000 1.0079
1151 2 H 1 23.593299 11.008645 7.476036 1.0000 1.0079
1152 2 H 1 23.291624 10.110592 6.197407 1.0000 1.0079
1153 2 H 1 12.459854 3.851718 21.414678 1.0000 1.0079
1154 2 H 1 12.232340 5.364030 21.926947 1.0000 1.0079
1155 2 H 1 19.248863 2.965573 20.740345 1.0000 1.0079
1156 2 H 1 19.084794 4.165596 21.717967 1.0000 1.0079
1157 2 H 1 20.168610 12.188351 21.544047 1.0000 1.0079
1158 2 H 1 18.725227 11.829688 21.947196 1.0000 1.0079
1159 2 H 1 21.825546 15.654644 20.445291 1.0000 1.0079
1160 2 H 1 21.339580 14.301022 20.367112 1.0000 1.0079
1161 2 H 1 15.812382 4.482284 15.599518 1.0000 1.0079
1162 2 H 1 16.630591 3.400279 16.349182 1.0000 1.0079
1163 2 H 1 14.191390 2.336480 18.953148 1.0000 1.0079
1164 2 H 1 14.731656 3.607714 18.358886 1.0000 1.0079
1165 2 H 1 17.399268 22.773372 20.859067 1.0000 1.0079
1166 2 H 1 17.480296 22.111169 19.470913 1.0000 1.0079
1167 2 H 1 24.739411 7.811369 18.911540 1.0000 1.0079
1168 2 H 1 24.149846 7.884805 17.385470 1.0000 1.0079
1169 2 H 1 22.364865 0.278646 23.672846 1.0000 1.0079
1170 2 H 1 22.943419 1.523556 24.327658 1.0000 1.0079
1171 2 H 1 3.671985 4.344607 17.347131 1.0000 1.0079
1172 2 H 1 5.075608 3.697850 17.079311 1.0000 1.0079
1173 2 H 1 14.205729 6.798055 15.889514 1.0000 1.0079
1174 2 H 1 14.796528 6.253411 14.713846 1.0000 1.0079
1175 2 H 1 14.832053 11.069402 17.744702 1.0000 1.0079
1176 2 H 1 16.370394 11.084549 17.483862 1.0000 1.0079
1177 2 H 1 15.434537 8.957301 9.544074 1.0000 1.0079
1178 2 H 1 15.252173 10.457753 9.387488 1.0000 1.0079
1179 2 H 1 0.895278 24.816778 13.950658 1.0000 1.0079
1180 2 H 1 1.797545 24.350245 12.882483 1.0000 1.0079
1181 2 H 1 17.379654 2.245324 21.118095 1.0000 1.0079
1182 2 H 1 15.971074 1.973733 21.674944 1.0000 1.0079
1183 2 H 1 14.598581 6.946386 18.587240 1.0000 1.0079
1184 2 H 1 15.538017 8.095177 18.320881 1.0000 1.0079
1185 2 H 1 9.529348 5.178877 0.677006 1.0000 1.0079
1186 2 H 1 8.025649 4.789873 0.577469 1.0000 1.0079
1187 2 H 1 21.488844 3.730646 21.722319 1.0000 1.0079
1188 2 H 1 22.237337 2.458024 22.178711 1.0000 1.0079
1189 2 H 1 19.657731 22.714513 16.851028 1.0000 1.0079
1190 2 H 1 18.143855 22.684784 16.881600 1.0000 1.0079
1191 2 H 1 17.483361 24.334712 22.858257 1.0000 1.0079
1192 2 H 1 16.687469 24.937284 21.817147 1.0000 1.0079
1193 2 H 1 20.625276 7.259785 14.994533 1.0000 1.0079
1194 2 H 1 20.126248 6.055144 15.420113 1.0000 1.0079
1195 2 H 1 18.779794 2.083121 14.418182 1.0000 1.0079
1196 2 H 1 18.523325 2.706622 12.981542 1.0000 1.0079
1197 2 H 1 24.012058 11.545578 23.493074 1.0000 1.0079
1198 2 H 1 22.887660 10.814300 22.753036 1.0000 1.0079
1199 2 H 1 23.974562 0.255672 21.207017 1.0000 1.0079
1200 2 H 1 24.478533 0.347395 22.555864 1.0000 1.0079
1201 2 H 1 19.505599 8.126408 24.051180 1.0000 1.0079
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1203 2 H 1 22.920197 12.206427 3.483994 1.0000 1.0079
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1223 2 H 1 20.289917 4.676962 23.669279 1.0000 1.0079
1224 2 H 1 20.099116 5.970890 22.997400 1.0000 1.0079
1225 2 H 1 20.490579 5.421023 18.778423 1.0000 1.0079
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1228 2 H 1 19.152297 4.000884 17.475072 1.0000 1.0079
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1230 2 H 1 21.690201 13.019376 23.263699 1.0000 1.0079
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1232 2 H 1 6.472108 2.108904 18.893776 1.0000 1.0079
1233 2 H 1 16.705735 4.460472 24.847139 1.0000 1.0079
1234 2 H 1 17.576961 3.588673 24.062723 1.0000 1.0079
1235 2 H 1 18.772904 24.354244 18.383285 1.0000 1.0079
1236 2 H 1 18.531138 24.896393 19.864182 1.0000 1.0079
1237 2 H 1 21.964850 11.272671 14.434584 1.0000 1.0079
1238 2 H 1 20.900414 11.538927 15.504694 1.0000 1.0079
1239 2 H 1 12.551683 9.034449 14.459401 1.0000 1.0079
1240 2 H 1 13.092980 10.453963 14.100795 1.0000 1.0079
1241 2 H 1 15.278536 7.448043 22.281658 1.0000 1.0079
1242 2 H 1 14.849775 8.040677 20.947351 1.0000 1.0079
1243 2 H 1 13.101131 6.768607 0.342251 1.0000 1.0079
1244 2 H 1 13.910287 7.766141 -0.389576 1.0000 1.0079
1245 2 H 1 17.994366 1.870558 18.348048 1.0000 1.0079
1246 2 H 1 16.663200 2.577725 18.310736 1.0000 1.0079
1247 2 H 1 11.215678 0.584942 15.227915 1.0000 1.0079
1248 2 H 1 11.733004 -0.545423 16.138244 1.0000 1.0079
1249 2 H 1 7.746143 8.558841 14.491632 1.0000 1.0079
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1251 2 H 1 20.862658 1.104227 15.850473 1.0000 1.0079
1252 2 H 1 22.073441 0.888337 16.590225 1.0000 1.0079
1253 2 H 1 2.175637 5.785274 24.338138 1.0000 1.0079
1254 2 H 1 0.683764 5.672350 24.269423 1.0000 1.0079
1255 2 H 1 15.907949 8.546701 15.789503 1.0000 1.0079
1256 2 H 1 14.483734 8.960428 16.105403 1.0000 1.0079
1257 2 H 1 20.312055 11.252280 23.855736 1.0000 1.0079
1258 2 H 1 21.604917 11.371825 24.512936 1.0000 1.0079
1259 2 H 1 20.217300 5.644691 1.493571 1.0000 1.0079
1260 2 H 1 18.843645 5.185369 0.774023 1.0000 1.0079
1261 2 H 1 23.178907 23.406806 11.521190 1.0000 1.0079
1262 2 H 1 24.321493 23.439712 12.556835 1.0000 1.0079
1263 2 H 1 4.726301 9.511704 14.671477 1.0000 1.0079
1264 2 H 1 4.977904 8.378528 15.548858 1.0000 1.0079
1265 2 H 1 3.745992 0.967038 18.284149 1.0000 1.0079
1266 2 H 1 2.714654 1.303709 19.337995 1.0000 1.0079
1267 2 H 1 18.361884 1.436328 16.481859 1.0000 1.0079
1268 2 H 1 18.832080 0.054704 16.210605 1.0000 1.0079
1269 2 H 1 17.761755 7.278119 20.720826 1.0000 1.0079
1270 2 H 1 16.926725 6.395524 19.918597 1.0000 1.0079
1271 2 H 1 19.243326 7.929411 18.697001 1.0000 1.0079
1272 2 H 1 20.494207 8.887818 18.926395 1.0000 1.0079
1273 2 H 1 21.873469 5.317185 3.133159 1.0000 1.0079
1274 2 H 1 22.854689 5.657759 2.034386 1.0000 1.0079
1275 2 H 1 0.847314 11.864248 24.795692 1.0000 1.0079
1276 2 H 1 1.270111 12.887404 23.642691 1.0000 1.0079
1277 2 H 1 24.248464 -0.085868 17.919311 1.0000 1.0079
1278 2 H 1 24.215402 1.162324 18.623250 1.0000 1.0079
1279 2 H 1 23.552222 11.448915 17.893990 1.0000 1.0079
1280 2 H 1 23.022696 12.682218 17.105197 1.0000 1.0079
1281 2 H 1 16.654263 12.969307 9.202703 1.0000 1.0079
1282 2 H 1 17.962117 13.746278 9.153519 1.0000 1.0079
1283 2 H 1 14.850876 11.996309 7.633118 1.0000 1.0079
1284 2 H 1 16.263281 11.456079 7.476365 1.0000 1.0079
1285 2 H 1 20.532035 20.952683 8.692785 1.0000 1.0079
1286 2 H 1 21.679386 20.539425 9.387178 1.0000 1.0079
1287 2 H 1 23.627979 23.188977 6.726578 1.0000 1.0079
1288 2 H 1 22.946619 23.654906 5.441223 1.0000 1.0079
1289 2 H 1 10.288670 15.016259 1.467069 1.0000 1.0079
1290 2 H 1 11.443375 14.576447 0.685683 1.0000 1.0079
1291 2 H 1 11.695032 16.647881 11.028054 1.0000 1.0079
1292 2 H 1 11.834037 16.384761 9.512382 1.0000 1.0079
1293 2 H 1 9.287995 12.028547 25.406730 1.0000 1.0079
1294 2 H 1 9.682270 13.350792 24.761035 1.0000 1.0079
1295 2 H 1 5.463720 19.776875 7.555736 1.0000 1.0079
1296 2 H 1 6.381365 20.996819 7.538708 1.0000 1.0079
1297 2 H 1 19.203238 14.180562 2.892882 1.0000 1.0079
1298 2 H 1 19.631721 13.031740 3.825850 1.0000 1.0079
1299 2 H 1 4.582625 16.337938 1.938773 1.0000 1.0079
1300 2 H 1 3.548403 16.083188 3.058457 1.0000 1.0079
1301 2 H 1 15.489881 20.492095 0.588933 1.0000 1.0079
1302 2 H 1 16.911226 20.974320 0.543915 1.0000 1.0079
1303 2 H 1 13.103400 17.989524 13.555094 1.0000 1.0079
1304 2 H 1 13.846665 18.118829 12.337376 1.0000 1.0079
1305 2 H 1 15.500820 22.144797 7.551673 1.0000 1.0079
1306 2 H 1 16.878599 21.751251 6.857450 1.0000 1.0079
1307 2 H 1 16.257141 11.868960 21.783869 1.0000 1.0079
1308 2 H 1 16.872665 12.830641 20.834496 1.0000 1.0079
1309 2 H 1 10.325492 18.923040 6.347117 1.0000 1.0079
1310 2 H 1 9.082298 18.057407 6.614211 1.0000 1.0079
1311 2 H 1 19.358737 18.079876 6.471161 1.0000 1.0079
1312 2 H 1 20.606828 17.888782 7.388567 1.0000 1.0079
1313 2 H 1 15.418666 11.746066 15.072037 1.0000 1.0079
1314 2 H 1 14.605937 12.613496 14.203892 1.0000 1.0079
1315 2 H 1 18.408896 11.043560 6.614649 1.0000 1.0079
1316 2 H 1 17.477958 11.188887 5.371191 1.0000 1.0079
1317 2 H 1 13.833117 13.665676 6.078925 1.0000 1.0079
1318 2 H 1 14.470791 12.434427 5.417695 1.0000 1.0079
1319 2 H 1 16.824105 13.213355 6.595336 1.0000 1.0079
1320 2 H 1 17.952584 13.921142 5.921316 1.0000 1.0079
1321 2 H 1 16.012638 15.250871 20.708445 1.0000 1.0079
1322 2 H 1 16.686586 14.821304 19.452168 1.0000 1.0079
1323 2 H 1 13.933935 14.676297 0.904687 1.0000 1.0079
1324 2 H 1 13.545172 13.344135 0.260590 1.0000 1.0079
1325 2 H 1 21.872308 17.609760 5.265835 1.0000 1.0079
1326 2 H 1 22.661203 16.495384 4.447012 1.0000 1.0079
1327 2 H 1 20.625464 5.366030 9.995129 1.0000 1.0079
1328 2 H 1 20.400909 3.866013 10.146705 1.0000 1.0079
1329 2 H 1 14.082376 15.275931 8.053393 1.0000 1.0079
1330 2 H 1 15.386701 14.918841 8.860004 1.0000 1.0079
1331 2 H 1 17.867286 19.524384 6.132899 1.0000 1.0079
1332 2 H 1 17.388931 18.373701 5.273208 1.0000 1.0079
1333 2 H 1 18.517604 19.970122 24.336660 1.0000 1.0079
1334 2 H 1 19.035620 21.159745 23.582609 1.0000 1.0079
1335 2 H 1 6.819287 17.424905 6.871622 1.0000 1.0079
1336 2 H 1 6.910232 18.587869 6.026491 1.0000 1.0079
1337 2 H 1 0.980452 19.863774 -0.644249 1.0000 1.0079
1338 2 H 1 1.011163 18.727520 0.345880 1.0000 1.0079
1339 2 H 1 16.835896 6.342856 13.051281 1.0000 1.0079
1340 2 H 1 15.967260 7.561000 12.836703 1.0000 1.0079
1341 2 H 1 13.835409 23.623940 13.572867 1.0000 1.0079
1342 2 H 1 14.635882 22.810646 14.559642 1.0000 1.0079
1343 2 H 1 14.413219 16.370566 10.170103 1.0000 1.0079
1344 2 H 1 14.993084 16.726755 11.568176 1.0000 1.0079
1345 2 H 1 10.777094 22.216490 5.298658 1.0000 1.0079
1346 2 H 1 11.336990 23.497494 6.027294 1.0000 1.0079
1347 2 H 1 20.994913 12.135960 19.274770 1.0000 1.0079
1348 2 H 1 22.386364 12.301124 20.152760 1.0000 1.0079
1349 2 H 1 16.088948 17.393483 23.411168 1.0000 1.0079
1350 2 H 1 17.314086 17.582612 24.315111 1.0000 1.0079
1351 2 H 1 1.329954 14.734748 2.362164 1.0000 1.0079
1352 2 H 1 2.240629 13.735866 3.033776 1.0000 1.0079
1353 2 H 1 16.242785 19.253922 9.209341 1.0000 1.0079
1354 2 H 1 16.951991 18.419776 8.055139 1.0000 1.0079
1355 2 H 1 17.454723 17.520954 2.872726 1.0000 1.0079
1356 2 H 1 16.633223 18.823843 3.055461 1.0000 1.0079
1357 2 H 1 20.517014 19.402269 5.194218 1.0000 1.0079
1358 2 H 1 21.618326 20.353110 4.947191 1.0000 1.0079
1359 2 H 1 4.349717 17.730156 5.982626 1.0000 1.0079
1360 2 H 1 3.580801 18.879594 5.442662 1.0000 1.0079
1361 2 H 1 17.408389 12.223924 0.992510 1.0000 1.0079
1362 2 H 1 16.949998 12.310553 -0.394392 1.0000 1.0079
1363 2 H 1 16.333449 12.069063 13.096173 1.0000 1.0079
1364 2 H 1 16.507103 11.712946 11.543168 1.0000 1.0079
1365 2 H 1 21.609932 23.893541 3.521002 1.0000 1.0079
1366 2 H 1 22.898683 23.066400 3.375010 1.0000 1.0079
1367 2 H 1 15.708277 16.430152 5.089184 1.0000 1.0079
1368 2 H 1 16.220837 15.344698 6.025560 1.0000 1.0079
1369 2 H 1 9.134696 0.429817 9.240512 1.0000 1.0079
1370 2 H 1 10.256187 -0.577259 9.391073 1.0000 1.0079
1371 2 H 1 13.857102 4.117236 9.157559 1.0000 1.0079
1372 2 H 1 14.008006 3.081915 10.289060 1.0000 1.0079
1373 2 H 1 10.052640 17.574237 22.454249 1.0000 1.0079
1374 2 H 1 11.585523 17.607228 22.506058 1.0000 1.0079
1375 2 H 1 9.691827 16.094092 24.002518 1.0000 1.0079
1376 2 H 1 8.218510 15.989600 23.605464 1.0000 1.0079
1377 2 H 1 17.859384 21.778015 4.846254 1.0000 1.0079
1378 2 H 1 18.974559 22.097262 5.850900 1.0000 1.0079
1379 2 H 1 17.451500 14.365469 22.893530 1.0000 1.0079
1380 2 H 1 16.923416 15.406129 23.999808 1.0000 1.0079
1381 2 H 1 2.581357 22.190400 10.056589 1.0000 1.0079
1382 2 H 1 4.049013 22.445727 10.521648 1.0000 1.0079
1383 2 H 1 16.597600 17.601100 19.998300 1.0000 1.0079
1384 2 H 1 16.589171 18.870835 20.825169 1.0000 1.0079
1385 2 H 1 10.661418 19.122232 15.041063 1.0000 1.0079
1386 2 H 1 11.691950 18.293952 15.721290 1.0000 1.0079
1387 2 H 1 0.094994 21.263855 7.501200 1.0000 1.0079
1388 2 H 1 0.932722 22.239810 8.316933 1.0000 1.0079
1389 2 H 1 18.509086 13.950895 0.190143 1.0000 1.0079
1390 2 H 1 19.619590 13.020576 0.598996 1.0000 1.0079
1391 2 H 1 19.044831 1.322466 23.343654 1.0000 1.0079
1392 2 H 1 19.686057 0.167674 24.098637 1.0000 1.0079
1393 2 H 1 19.798360 17.251804 9.565930 1.0000 1.0079
1394 2 H 1 21.295113 17.450262 9.682182 1.0000 1.0079
1395 2 H 1 15.215958 17.787001 0.980800 1.0000 1.0079
1396 2 H 1 13.982582 18.650058 0.887356 1.0000 1.0079
1397 2 H 1 21.642656 17.644198 2.764089 1.0000 1.0079
1398 2 H 1 21.634970 16.476411 1.789879 1.0000 1.0079
1399 2 H 1 15.067251 17.826511 6.979253 1.0000 1.0079
1400 2 H 1 14.411457 19.016612 7.591893 1.0000 1.0079
1401 2 H 1 22.195316 15.370009 7.022836 1.0000 1.0079
1402 2 H 1 23.522989 14.642452 7.291215 1.0000 1.0079
1403 2 H 1 24.377298 1.828837 8.121302 1.0000 1.0079
1404 2 H 1 23.198335 1.978261 7.203864 1.0000 1.0079
1405 2 H 1 19.548232 16.772935 2.143384 1.0000 1.0079
1406 2 H 1 18.646855 15.571456 1.528429 1.0000 1.0079
1407 2 H 1 19.444048 -0.147492 6.249459 1.0000 1.0079
1408 2 H 1 18.565266 0.678659 7.158929 1.0000 1.0079
1409 2 H 1 6.836846 11.643300 23.070972 1.0000 1.0079
1410 2 H 1 7.557822 12.386457 24.185734 1.0000 1.0079
1411 2 H 1 17.170107 16.176465 17.743385 1.0000 1.0079
1412 2 H 1 17.772244 14.738823 17.653617 1.0000 1.0079
1413 2 H 1 20.638686 21.045172 21.885321 1.0000 1.0079
1414 2 H 1 19.316074 21.830301 21.449141 1.0000 1.0079
1415 2 H 1 20.736324 18.645839 21.599238 1.0000 1.0079
1416 2 H 1 21.782686 18.839544 22.744249 1.0000 1.0079
1417 2 H 1 10.626363 14.929628 14.153385 1.0000 1.0079
1418 2 H 1 11.089998 16.104178 15.043242 1.0000 1.0079
1419 2 H 1 17.130899 21.505267 11.630335 1.0000 1.0079
1420 2 H 1 15.925075 22.185483 12.172510 1.0000 1.0079
1421 2 H 1 22.174368 4.727442 18.159477 1.0000 1.0079
1422 2 H 1 22.898080 4.123454 16.905613 1.0000 1.0079
1423 2 H 1 2.024173 8.683825 0.659959 1.0000 1.0079
1424 2 H 1 1.585788 7.253366 0.983987 1.0000 1.0079
1425 2 H 1 18.841334 12.530370 16.472320 1.0000 1.0079
1426 2 H 1 19.824330 13.640142 16.659298 1.0000 1.0079
1427 2 H 1 5.926838 23.228401 10.618549 1.0000 1.0079
1428 2 H 1 5.028464 24.534242 10.478880 1.0000 1.0079
1429 2 H 1 11.722111 21.151748 10.307867 1.0000 1.0079
1430 2 H 1 13.157114 21.252900 10.818411 1.0000 1.0079
1431 2 H 1 13.819425 22.613872 16.879637 1.0000 1.0079
1432 2 H 1 14.770434 23.663694 16.638363 1.0000 1.0079
1433 2 H 1 20.313386 1.193552 18.699301 1.0000 1.0079
1434 2 H 1 21.737740 1.681293 19.081534 1.0000 1.0079
1435 2 H 1 20.122875 10.820223 3.684533 1.0000 1.0079
1436 2 H 1 20.238321 10.809228 5.271131 1.0000 1.0079
1437 2 H 1 -0.949928 14.783209 1.134457 1.0000 1.0079
1438 2 H 1 0.237106 14.053772 0.437325 1.0000 1.0079
1439 2 H 1 22.687893 20.820688 12.258247 1.0000 1.0079
1440 2 H 1 21.144444 20.966068 12.360582 1.0000 1.0079
1441 2 H 1 9.680915 20.031658 19.553805 1.0000 1.0079
1442 2 H 1 10.493815 19.207454 20.552964 1.0000 1.0079
1443 2 H 1 23.721128 14.870648 10.342375 1.0000 1.0079
1444 2 H 1 22.853156 15.484708 9.177957 1.0000 1.0079
1445 2 H 1 13.092578 15.305709 16.090295 1.0000 1.0079
1446 2 H 1 13.598676 16.346075 15.088819 1.0000 1.0079
1447 2 H 1 12.009877 15.213613 18.548503 1.0000 1.0079
1448 2 H 1 13.207007 14.243990 18.147277 1.0000 1.0079
1449 2 H 1 19.907333 22.600164 11.720049 1.0000 1.0079
1450 2 H 1 19.091306 21.373062 11.107911 1.0000 1.0079
1451 2 H 1 17.578186 17.727253 10.232430 1.0000 1.0079
1452 2 H 1 17.708621 16.435373 11.018366 1.0000 1.0079
1453 2 H 1 21.036633 15.393950 12.749614 1.0000 1.0079
1454 2 H 1 21.923570 15.738024 11.476048 1.0000 1.0079
1455 2 H 1 18.801746 17.582160 16.655573 1.0000 1.0079
1456 2 H 1 17.721173 18.491951 17.272045 1.0000 1.0079
1457 2 H 1 15.899623 16.157587 14.827952 1.0000 1.0079
1458 2 H 1 15.522919 17.467126 14.315570 1.0000 1.0079
1459 2 H 1 20.947702 20.547070 16.508030 1.0000 1.0079
1460 2 H 1 21.221140 21.833834 15.567210 1.0000 1.0079
1461 2 H 1 25.359552 17.756662 7.549322 1.0000 1.0079
1462 2 H 1 23.990097 16.936321 7.460878 1.0000 1.0079
1463 2 H 1 21.143752 16.484304 15.859205 1.0000 1.0079
1464 2 H 1 22.406544 17.431534 15.800005 1.0000 1.0079
1465 2 H 1 19.806820 19.187069 12.751483 1.0000 1.0079
1466 2 H 1 18.820710 18.109626 11.987714 1.0000 1.0079
1467 2 H 1 21.392074 23.372551 6.336247 1.0000 1.0079
1468 2 H 1 20.467577 23.105602 5.191114 1.0000 1.0079
1469 2 H 1 14.103155 23.321952 24.385677 1.0000 1.0079
1470 2 H 1 15.220482 23.663692 23.346798 1.0000 1.0079
1471 2 H 1 24.433763 14.935751 19.143593 1.0000 1.0079
1472 2 H 1 24.014613 15.063741 20.644136 1.0000 1.0079
1473 2 H 1 16.588175 20.704488 17.944379 1.0000 1.0079
1474 2 H 1 15.931791 22.046681 17.715431 1.0000 1.0079
1475 2 H 1 20.227185 15.001196 8.664545 1.0000 1.0079
1476 2 H 1 20.260015 13.980382 7.596534 1.0000 1.0079
1477 2 H 1 17.426726 18.806941 13.485390 1.0000 1.0079
1478 2 H 1 16.396301 20.049500 13.175374 1.0000 1.0079
1479 2 H 1 1.608570 16.331792 25.577078 1.0000 1.0079
1480 2 H 1 2.943771 16.615469 24.949826 1.0000 1.0079
1481 2 H 1 11.935570 2.152714 19.828056 1.0000 1.0079
1482 2 H 1 12.960548 1.770069 20.960678 1.0000 1.0079
1483 2 H 1 18.026458 10.173364 16.506173 1.0000 1.0079
1484 2 H 1 18.629911 10.045046 17.989289 1.0000 1.0079
1485 2 H 1 3.480989 22.656956 21.148702 1.0000 1.0079
1486 2 H 1 2.952035 22.052224 19.913560 1.0000 1.0079
1487 2 H 1 24.993148 12.718239 19.784091 1.0000 1.0079
1488 2 H 1 24.580300 11.994188 21.060784 1.0000 1.0079
1489 2 H 1 19.218623 18.693236 19.161290 1.0000 1.0079
1490 2 H 1 19.199851 20.102324 19.611685 1.0000 1.0079
1491 2 H 1 4.817720 20.149437 3.414408 1.0000 1.0079
1492 2 H 1 4.804765 18.577902 2.959535 1.0000 1.0079
1493 2 H 1 24.949873 19.206846 11.870748 1.0000 1.0079
1494 2 H 1 24.830116 20.689897 11.923579 1.0000 1.0079
1495 2 H 1 23.307506 18.937174 10.218413 1.0000 1.0079
1496 2 H 1 22.039881 19.234334 11.057409 1.0000 1.0079
1497 2 H 1 14.629588 1.157950 16.898729 1.0000 1.0079
1498 2 H 1 13.480262 0.509862 16.318512 1.0000 1.0079
1499 2 H 1 21.211963 22.888806 25.032631 1.0000 1.0079
1500 2 H 1 20.658088 22.994893 23.622204 1.0000 1.0079
1501 2 H 1 20.365095 13.267418 13.918834 1.0000 1.0079
1502 2 H 1 19.170454 14.345021 13.829015 1.0000 1.0079
1503 2 H 1 12.266967 12.818144 13.212754 1.0000 1.0079
1504 2 H 1 13.331193 12.359657 12.366621 1.0000 1.0079
1505 2 H 1 10.095590 22.854244 22.118583 1.0000 1.0079
1506 2 H 1 10.630269 22.462283 20.782914 1.0000 1.0079
1507 2 H 1 18.784995 15.882420 14.963373 1.0000 1.0079
1508 2 H 1 19.242168 17.299059 14.343549 1.0000 1.0079
1509 2 H 1 21.352736 24.702625 21.751587 1.0000 1.0079
1510 2 H 1 22.082120 23.787040 20.647150 1.0000 1.0079
1511 2 H 1 18.208667 20.050004 9.032468 1.0000 1.0079
1512 2 H 1 18.254982 21.527645 8.784257 1.0000 1.0079
1513 2 H 1 14.291490 19.366449 23.692695 1.0000 1.0079
1514 2 H 1 13.077197 20.068059 24.294947 1.0000 1.0079
1515 2 H 1 24.527740 22.880854 -0.598786 1.0000 1.0079
1516 2 H 1 24.213679 23.036197 0.826496 1.0000 1.0079
1517 2 H 1 21.893612 13.858892 16.095030 1.0000 1.0079
1518 2 H 1 21.792377 14.322456 17.610212 1.0000 1.0079
1519 2 H 1 21.956218 23.702714 14.739223 1.0000 1.0079
1520 2 H 1 22.676720 22.753131 13.789969 1.0000 1.0079
1521 2 H 1 22.049834 14.339602 2.189384 1.0000 1.0079
1522 2 H 1 21.759437 14.228326 0.648228 1.0000 1.0079
1523 2 H 1 23.772133 17.710852 14.062952 1.0000 1.0079
1524 2 H 1 23.150933 16.556913 13.194553 1.0000 1.0079
1525 2 H 1 1.316281 1.602590 16.159632 1.0000 1.0079
1526 2 H 1 2.755796 1.410857 15.801241 1.0000 1.0079
1527 2 H 1 16.452611 19.450839 15.697312 1.0000 1.0079
1528 2 H 1 15.461293 18.970524 16.702564 1.0000 1.0079
1529 2 H 1 24.530033 18.645282 21.870043 1.0000 1.0079
1530 2 H 1 23.440718 19.527826 21.211589 1.0000 1.0079
1531 2 H 1 0.413589 21.209118 19.550587 1.0000 1.0079
1532 2 H 1 0.376858 22.304025 20.677900 1.0000 1.0079
1533 2 H 1 14.663840 18.586096 10.403312 1.0000 1.0079
1534 2 H 1 15.018499 20.072672 10.892139 1.0000 1.0079
1535 2 H 1 23.989404 22.766250 16.480490 1.0000 1.0079
1536 2 H 1 24.283473 21.809530 17.619533 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 50
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 448 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 600.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -270 269 Points: 540
PW_GRID| Bounds 2 -270 269 Points: 540
PW_GRID| Bounds 3 -270 269 Points: 540
PW_GRID| Volume element (a.u.^3) 0.6587E-03 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 351482.1 351540 351000
PW_GRID| G-Rays 650.9 651 650
PW_GRID| Real Space Points 351482.1 583200 291600
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ pw_grids.F:1554 *
*******************************************************************************
===== Routine Calling Stack =====
8 pw_grid_assign
7 pw_grid_setup_internal
6 pw_grid_setup
5 pw_env_rebuild
4 qs_env_rebuild_pw_env
3 qs_env_setup
2 qs_init_subsys
1 CP2K
*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: H2O-512-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 448
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-08-26 18:35:21.630
***** ** *** *** ** PROGRAM STARTED ON cm4r15c01s04
** **** ****** PROGRAM STARTED BY di35heh
***** ** ** ** ** PROGRAM PROCESS ID 101585
**** ** ******* ** PROGRAM STARTED IN /dss/dsshome1/03/di35heh/H2O-512/pw6b
95d3/HF_34/H2O/md1
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number:
CP2K| cp2kflags: omp libint fftw3 fftw3_mkl libxc parallel scalapack xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2025-08-01 16:39:38
CP2K| Program compiled on cm4devel
CP2K| Program compiled for x86_64
CP2K| Data directory path /dss/lrzsys/sys/spack/release/24.4.0/opt/icelake/c
CP2K| Input file name H2O_512.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-512
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 448
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8480+
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527995980 527995960 527995996 527995980
MEMORY| MemFree 479011552 451178452 481487972 471572908
MEMORY| Buffers 1148 1148 1180 1167
MEMORY| Cached 6059836 6059836 39477312 15821228
MEMORY| Slab 1523216 1523216 1908476 1745822
MEMORY| SReclaimable 262976 262976 430320 337260
MEMORY| MemLikelyFree 485335512 483248528 491256376 487732563
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 15369.530104
CELL_TOP| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_TOP| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_TOP| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 15369.530104
CELL| Vector a [angstrom]: 24.863 0.000 0.000 |a| = 24.863000
CELL| Vector b [angstrom]: 0.000 24.863 0.000 |b| = 24.863000
CELL| Vector c [angstrom]: 0.000 0.000 24.863 |c| = 24.863000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 15369.530104
CELL_REF| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_REF| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_REF| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_MGGA_XC_PW6B95:
FUNCTIONAL| [1] Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005),
FUNCTIONAL| doi: 10.1021/jp050536c
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| a1 Damping Factor: 0.4145
vdW POTENTIAL| s8 Scaling Factor: 1.2177
vdW POTENTIAL| a2 Damping Factor: 4.8593
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 300.0
QS| Multi grid cutoff [a.u.]: 1) grid level 300.0
QS| 2) grid level 100.0
QS| 3) grid level 33.3
QS| 4) grid level 11.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 40.0
QS| Interaction thresholds: eps_pgf_orb: 3.2E-08
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-17
QS| eps_rho_gspace: 1.0E-15
QS| eps_rho_rspace: 1.0E-15
QS| eps_gvg_rspace: 3.2E-08
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 3.2E-10
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 512
Orbital Basis Set TZV2P-MOLOPT-GTH-q6
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 12.015955 1.228006
5.108150 1.271453
2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 8
Number of spherical basis functions: 8
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.270610 0.267404
2 1 1s 0.884930 0.707256
8.504090 -0.906597
3 1 1px 0.310400 0.330250
3 1 1py 0.310400 0.330250
3 1 1pz 0.310400 0.330250
4 1 1px 1.382560 1.756990
6.082640 3.818529
4 1 1py 1.382560 1.756990
6.082640 3.818529
4 1 1pz 1.382560 1.756990
6.082640 3.818529
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE0-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.214783
Electronic configuration (s p d ...): 2 4 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.246710 -16.655333 2.508548
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.221002 18.343705
2. Atomic kind: H Number of atoms: 1024
Orbital Basis Set TZV2P-MOLOPT-GTH-q1
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 9
Number of spherical basis functions: 9
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 11.478000 -0.079256
3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 4s 11.478000 -0.246880
3.700759 0.023016
1.446884 -1.109374
0.716815 1.524652
0.247919 -0.227968
0.066918 -0.037343
0.021708 0.005696
1 4 3px 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3py 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3pz 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 5 4px 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4py 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4pz 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 2
Number of spherical basis functions: 2
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.404894
3.585030 0.334062
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 1536
- Shell sets: 1536
- Shells: 9216
- Primitive Cartesian functions: 10752
- Cartesian basis functions: 21504
- Spherical basis functions: 20480
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 4096
- Shells: 4096
- Primitive Cartesian functions: 6144
- Cartesian basis functions: 6144
- Spherical basis functions: 6144
Maximum angular momentum 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 5.291182 6.527741 6.979661 6.0000 15.9994
2 1 O 8 4.703563 4.911807 8.978059 6.0000 15.9994
3 1 O 8 3.879213 17.735230 16.693005 6.0000 15.9994
4 1 O 8 10.863062 14.125051 12.721518 6.0000 15.9994
5 1 O 8 22.452642 5.853954 5.881484 6.0000 15.9994
6 1 O 8 24.326573 1.180307 9.848320 6.0000 15.9994
7 1 O 8 2.305854 23.284409 5.971235 6.0000 15.9994
8 1 O 8 14.298437 5.750474 5.355586 6.0000 15.9994
9 1 O 8 11.802848 2.734765 13.122884 6.0000 15.9994
10 1 O 8 9.704606 11.521342 5.359334 6.0000 15.9994
11 1 O 8 2.430021 9.321907 22.042748 6.0000 15.9994
12 1 O 8 2.435552 11.382487 6.557686 6.0000 15.9994
13 1 O 8 2.991232 11.395199 1.922604 6.0000 15.9994
14 1 O 8 8.829461 3.566954 20.989494 6.0000 15.9994
15 1 O 8 16.258620 1.247157 4.769298 6.0000 15.9994
16 1 O 8 1.904773 9.359937 9.589922 6.0000 15.9994
17 1 O 8 7.132590 1.169741 12.363605 6.0000 15.9994
18 1 O 8 7.547288 4.772495 4.423271 6.0000 15.9994
19 1 O 8 4.375677 1.628838 4.402354 6.0000 15.9994
20 1 O 8 6.641495 3.274462 8.275964 6.0000 15.9994
21 1 O 8 24.822146 10.832421 1.702598 6.0000 15.9994
22 1 O 8 5.530876 4.099685 21.870173 6.0000 15.9994
23 1 O 8 6.173774 6.350637 2.108489 6.0000 15.9994
24 1 O 8 7.964333 6.971167 7.874671 6.0000 15.9994
25 1 O 8 2.192216 3.887562 9.523918 6.0000 15.9994
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673 2 H 1 20.984509 22.763871 18.970339 1.0000 1.0079
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676 2 H 1 8.380206 24.742631 17.552873 1.0000 1.0079
677 2 H 1 1.841796 18.533462 19.993419 1.0000 1.0079
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682 2 H 1 7.326268 9.743167 10.294287 1.0000 1.0079
683 2 H 1 3.063825 9.001852 13.496281 1.0000 1.0079
684 2 H 1 2.357408 9.577614 14.794554 1.0000 1.0079
685 2 H 1 12.524760 10.915785 19.016724 1.0000 1.0079
686 2 H 1 13.023800 9.852044 17.952418 1.0000 1.0079
687 2 H 1 4.460755 9.808414 19.253463 1.0000 1.0079
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689 2 H 1 1.438584 23.193038 22.707553 1.0000 1.0079
690 2 H 1 1.982967 24.391164 21.883793 1.0000 1.0079
691 2 H 1 7.899616 17.237394 17.116783 1.0000 1.0079
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693 2 H 1 7.708467 10.355341 17.054914 1.0000 1.0079
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695 2 H 1 11.189981 4.806770 16.214503 1.0000 1.0079
696 2 H 1 11.732968 6.331702 16.072157 1.0000 1.0079
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698 2 H 1 9.196705 7.232587 17.564261 1.0000 1.0079
699 2 H 1 5.186014 7.844768 23.223858 1.0000 1.0079
700 2 H 1 5.068878 7.156398 21.882285 1.0000 1.0079
701 2 H 1 22.108821 7.701628 1.230693 1.0000 1.0079
702 2 H 1 21.247815 8.907281 1.331775 1.0000 1.0079
703 2 H 1 6.159585 9.096092 19.341981 1.0000 1.0079
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711 2 H 1 13.369709 4.331028 15.291583 1.0000 1.0079
712 2 H 1 13.909676 3.108543 15.914037 1.0000 1.0079
713 2 H 1 23.298698 14.983159 14.731225 1.0000 1.0079
714 2 H 1 23.182525 13.555890 14.142563 1.0000 1.0079
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717 2 H 1 12.440191 12.960026 20.073807 1.0000 1.0079
718 2 H 1 11.987667 12.271960 21.263212 1.0000 1.0079
719 2 H 1 10.387001 8.898596 24.615699 1.0000 1.0079
720 2 H 1 11.922679 8.396113 24.733608 1.0000 1.0079
721 2 H 1 8.002593 5.013640 17.721960 1.0000 1.0079
722 2 H 1 7.840941 5.506755 16.301393 1.0000 1.0079
723 2 H 1 4.174648 22.179714 23.631280 1.0000 1.0079
724 2 H 1 3.539312 23.532913 23.432704 1.0000 1.0079
725 2 H 1 9.924428 13.113563 16.779323 1.0000 1.0079
726 2 H 1 9.528179 14.534819 16.155667 1.0000 1.0079
727 2 H 1 3.669327 5.725921 19.917182 1.0000 1.0079
728 2 H 1 4.892811 6.567115 19.792289 1.0000 1.0079
729 2 H 1 23.341418 2.878169 20.116675 1.0000 1.0079
730 2 H 1 23.630348 3.650933 18.873087 1.0000 1.0079
731 2 H 1 24.258485 8.602315 22.799423 1.0000 1.0079
732 2 H 1 24.203164 9.100878 24.192676 1.0000 1.0079
733 2 H 1 9.096938 0.280229 22.383560 1.0000 1.0079
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735 2 H 1 -0.066498 4.634130 11.331683 1.0000 1.0079
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737 2 H 1 22.990710 6.316720 16.740434 1.0000 1.0079
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739 2 H 1 10.056495 1.030593 18.554650 1.0000 1.0079
740 2 H 1 11.320750 1.360638 17.586268 1.0000 1.0079
741 2 H 1 11.038082 3.657535 1.871932 1.0000 1.0079
742 2 H 1 11.839969 4.625522 1.077035 1.0000 1.0079
743 2 H 1 6.330726 7.189113 10.778171 1.0000 1.0079
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745 2 H 1 -0.525548 5.796839 22.354355 1.0000 1.0079
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751 2 H 1 3.876623 16.892846 11.009540 1.0000 1.0079
752 2 H 1 3.306029 15.990351 9.927642 1.0000 1.0079
753 2 H 1 8.188760 6.446308 21.867038 1.0000 1.0079
754 2 H 1 8.080947 5.636159 23.181308 1.0000 1.0079
755 2 H 1 5.123031 23.711926 17.430138 1.0000 1.0079
756 2 H 1 5.730941 23.082040 18.685545 1.0000 1.0079
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759 2 H 1 2.988678 9.680012 17.233276 1.0000 1.0079
760 2 H 1 1.672217 8.888323 17.137667 1.0000 1.0079
761 2 H 1 4.705441 5.962980 25.132292 1.0000 1.0079
762 2 H 1 4.814876 5.417110 23.605108 1.0000 1.0079
763 2 H 1 9.887035 13.521451 22.520301 1.0000 1.0079
764 2 H 1 9.885332 13.984929 21.094480 1.0000 1.0079
765 2 H 1 9.938990 3.221782 18.117696 1.0000 1.0079
766 2 H 1 9.007614 3.586135 19.290603 1.0000 1.0079
767 2 H 1 16.850172 6.122859 23.371841 1.0000 1.0079
768 2 H 1 16.876114 7.276829 24.379651 1.0000 1.0079
769 2 H 1 22.808026 19.663627 14.175244 1.0000 1.0079
770 2 H 1 23.701725 19.659377 15.526658 1.0000 1.0079
771 2 H 1 23.333504 22.549582 22.292178 1.0000 1.0079
772 2 H 1 23.952812 21.273560 22.553299 1.0000 1.0079
773 2 H 1 4.181894 5.745008 5.023030 1.0000 1.0079
774 2 H 1 5.064461 4.554922 5.135155 1.0000 1.0079
775 2 H 1 12.756727 25.334878 7.230512 1.0000 1.0079
776 2 H 1 11.349617 25.478913 7.777505 1.0000 1.0079
777 2 H 1 3.087495 20.491022 22.629559 1.0000 1.0079
778 2 H 1 3.724729 19.995787 24.019100 1.0000 1.0079
779 2 H 1 5.305537 17.081732 -0.156201 1.0000 1.0079
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782 2 H 1 23.025487 7.645109 13.413481 1.0000 1.0079
783 2 H 1 12.864101 25.089365 3.275729 1.0000 1.0079
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785 2 H 1 9.429512 11.980399 14.783208 1.0000 1.0079
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787 2 H 1 11.439969 17.217960 7.488219 1.0000 1.0079
788 2 H 1 12.984001 17.322749 7.447361 1.0000 1.0079
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790 2 H 1 4.994098 2.485377 7.371045 1.0000 1.0079
791 2 H 1 24.047523 19.978576 5.039111 1.0000 1.0079
792 2 H 1 24.041291 18.915558 3.985666 1.0000 1.0079
793 2 H 1 11.315661 2.264013 4.620744 1.0000 1.0079
794 2 H 1 12.089304 1.504423 5.680970 1.0000 1.0079
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797 2 H 1 20.136922 9.021458 6.488993 1.0000 1.0079
798 2 H 1 19.624187 9.889520 7.558493 1.0000 1.0079
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800 2 H 1 2.236650 3.212926 6.419429 1.0000 1.0079
801 2 H 1 25.348094 17.748979 9.568850 1.0000 1.0079
802 2 H 1 24.677260 17.073038 10.854073 1.0000 1.0079
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804 2 H 1 8.327420 22.416083 13.400432 1.0000 1.0079
805 2 H 1 3.998183 11.359464 3.467318 1.0000 1.0079
806 2 H 1 4.784295 12.329265 4.586091 1.0000 1.0079
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809 2 H 1 9.237436 19.574204 0.400994 1.0000 1.0079
810 2 H 1 10.102148 19.399585 1.666641 1.0000 1.0079
811 2 H 1 4.556855 14.702956 19.131768 1.0000 1.0079
812 2 H 1 5.911545 13.915448 18.943113 1.0000 1.0079
813 2 H 1 2.739592 24.249147 1.728784 1.0000 1.0079
814 2 H 1 1.618926 23.882974 0.572962 1.0000 1.0079
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816 2 H 1 10.315648 18.152086 10.165339 1.0000 1.0079
817 2 H 1 18.854852 9.783847 2.071363 1.0000 1.0079
818 2 H 1 19.691900 10.681370 1.165332 1.0000 1.0079
819 2 H 1 5.792441 23.128944 7.017616 1.0000 1.0079
820 2 H 1 7.000364 22.893415 6.058875 1.0000 1.0079
821 2 H 1 14.109110 22.560517 1.520808 1.0000 1.0079
822 2 H 1 12.913939 23.590284 1.465899 1.0000 1.0079
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825 2 H 1 8.645847 15.971549 3.385223 1.0000 1.0079
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828 2 H 1 10.010891 20.459924 10.284877 1.0000 1.0079
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830 2 H 1 4.117332 -0.166957 13.067695 1.0000 1.0079
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832 2 H 1 16.923328 14.753956 12.381421 1.0000 1.0079
833 2 H 1 4.531108 22.666365 3.793670 1.0000 1.0079
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835 2 H 1 13.903056 14.692595 3.438386 1.0000 1.0079
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840 2 H 1 7.165003 15.166442 8.435792 1.0000 1.0079
841 2 H 1 23.123235 21.236022 1.691557 1.0000 1.0079
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843 2 H 1 0.564969 10.956699 12.146748 1.0000 1.0079
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850 2 H 1 2.586685 18.991233 7.531299 1.0000 1.0079
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862 2 H 1 6.700683 21.943922 11.893093 1.0000 1.0079
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864 2 H 1 23.782942 11.979319 5.581971 1.0000 1.0079
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866 2 H 1 25.348751 19.612776 17.776770 1.0000 1.0079
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880 2 H 1 19.633505 17.538983 25.007737 1.0000 1.0079
881 2 H 1 6.738729 17.581838 10.938324 1.0000 1.0079
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886 2 H 1 13.981157 17.809865 3.165020 1.0000 1.0079
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889 2 H 1 2.223149 22.053409 15.287041 1.0000 1.0079
890 2 H 1 2.896605 22.783818 16.443463 1.0000 1.0079
891 2 H 1 10.619077 5.864562 12.599408 1.0000 1.0079
892 2 H 1 10.905926 4.344591 12.525916 1.0000 1.0079
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901 2 H 1 6.614417 20.466142 3.068264 1.0000 1.0079
902 2 H 1 7.988431 20.414922 2.421022 1.0000 1.0079
903 2 H 1 15.161341 1.535078 25.664550 1.0000 1.0079
904 2 H 1 14.483840 0.611080 24.629703 1.0000 1.0079
905 2 H 1 24.152715 15.499778 16.743544 1.0000 1.0079
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907 2 H 1 23.063746 14.748587 22.769734 1.0000 1.0079
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910 2 H 1 5.514787 13.754205 14.701976 1.0000 1.0079
911 2 H 1 13.443091 15.382420 20.170626 1.0000 1.0079
912 2 H 1 13.229140 15.928766 21.655562 1.0000 1.0079
913 2 H 1 10.298726 10.959703 2.101824 1.0000 1.0079
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918 2 H 1 4.231874 17.388928 13.406803 1.0000 1.0079
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920 2 H 1 22.098605 17.929790 18.015167 1.0000 1.0079
921 2 H 1 4.745739 6.021326 16.092428 1.0000 1.0079
922 2 H 1 3.506370 6.848774 16.327200 1.0000 1.0079
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925 2 H 1 19.748194 16.450977 21.371734 1.0000 1.0079
926 2 H 1 18.475750 17.312922 21.438888 1.0000 1.0079
927 2 H 1 0.924660 17.493918 16.859664 1.0000 1.0079
928 2 H 1 2.151658 18.391919 16.825194 1.0000 1.0079
929 2 H 1 20.811851 10.225489 21.956926 1.0000 1.0079
930 2 H 1 21.234554 8.942840 22.489229 1.0000 1.0079
931 2 H 1 8.377313 11.752248 20.636236 1.0000 1.0079
932 2 H 1 9.835185 11.529949 21.230549 1.0000 1.0079
933 2 H 1 2.507424 14.681169 22.449743 1.0000 1.0079
934 2 H 1 2.420400 13.363019 21.873260 1.0000 1.0079
935 2 H 1 5.616586 10.059553 -0.066229 1.0000 1.0079
936 2 H 1 5.313604 8.833717 0.841518 1.0000 1.0079
937 2 H 1 8.659887 -0.157096 5.252954 1.0000 1.0079
938 2 H 1 8.429049 0.543038 6.548315 1.0000 1.0079
939 2 H 1 3.154731 19.135450 12.404761 1.0000 1.0079
940 2 H 1 3.752649 20.515561 12.840039 1.0000 1.0079
941 2 H 1 7.511400 20.734258 18.760615 1.0000 1.0079
942 2 H 1 8.608896 19.864453 18.051020 1.0000 1.0079
943 2 H 1 11.595709 22.099618 0.582526 1.0000 1.0079
944 2 H 1 10.159603 21.536698 0.805867 1.0000 1.0079
945 2 H 1 1.346455 5.139079 15.435348 1.0000 1.0079
946 2 H 1 0.379542 6.169689 15.798307 1.0000 1.0079
947 2 H 1 4.262495 20.710346 16.204328 1.0000 1.0079
948 2 H 1 5.002901 20.951460 17.349452 1.0000 1.0079
949 2 H 1 12.931925 23.738602 10.458769 1.0000 1.0079
950 2 H 1 13.798242 24.483184 9.490884 1.0000 1.0079
951 2 H 1 10.646484 23.223878 12.779557 1.0000 1.0079
952 2 H 1 10.060836 21.834582 12.377192 1.0000 1.0079
953 2 H 1 10.322142 21.626908 14.680939 1.0000 1.0079
954 2 H 1 9.550673 21.012543 15.886788 1.0000 1.0079
955 2 H 1 2.696044 1.510895 25.042505 1.0000 1.0079
956 2 H 1 3.233766 2.888551 24.973798 1.0000 1.0079
957 2 H 1 21.604282 19.484063 24.875410 1.0000 1.0079
958 2 H 1 23.060440 19.368273 24.897283 1.0000 1.0079
959 2 H 1 11.638259 14.971937 22.623053 1.0000 1.0079
960 2 H 1 12.657289 15.293585 23.798163 1.0000 1.0079
961 2 H 1 9.880375 22.981819 7.436970 1.0000 1.0079
962 2 H 1 8.359495 23.054021 7.903028 1.0000 1.0079
963 2 H 1 9.473895 10.909631 18.754164 1.0000 1.0079
964 2 H 1 9.581068 9.509508 18.123604 1.0000 1.0079
965 2 H 1 16.540364 13.888108 14.574315 1.0000 1.0079
966 2 H 1 17.879230 14.137901 15.211759 1.0000 1.0079
967 2 H 1 11.617302 7.636373 22.283118 1.0000 1.0079
968 2 H 1 12.916460 7.503643 21.475728 1.0000 1.0079
969 2 H 1 0.669398 20.878682 13.930146 1.0000 1.0079
970 2 H 1 0.752582 22.409796 14.199811 1.0000 1.0079
971 2 H 1 8.572556 15.419244 20.004108 1.0000 1.0079
972 2 H 1 9.451033 14.491078 19.126659 1.0000 1.0079
973 2 H 1 13.642978 17.441954 16.984788 1.0000 1.0079
974 2 H 1 13.467114 18.766541 17.780366 1.0000 1.0079
975 2 H 1 11.668815 21.067828 23.145841 1.0000 1.0079
976 2 H 1 10.899831 19.850094 23.591705 1.0000 1.0079
977 2 H 1 3.373266 12.237489 20.516822 1.0000 1.0079
978 2 H 1 2.981037 10.991224 21.339027 1.0000 1.0079
979 2 H 1 4.879149 11.926258 24.239434 1.0000 1.0079
980 2 H 1 3.857869 11.631126 23.295628 1.0000 1.0079
981 2 H 1 6.281864 18.765648 24.269879 1.0000 1.0079
982 2 H 1 5.503690 19.325843 25.488811 1.0000 1.0079
983 2 H 1 6.740830 20.045772 15.936413 1.0000 1.0079
984 2 H 1 7.703095 19.476602 15.005042 1.0000 1.0079
985 2 H 1 22.566423 17.420209 25.030188 1.0000 1.0079
986 2 H 1 23.529659 17.393807 23.834622 1.0000 1.0079
987 2 H 1 6.690605 23.935534 3.773624 1.0000 1.0079
988 2 H 1 7.425214 22.553652 3.779279 1.0000 1.0079
989 2 H 1 6.961073 13.934732 23.219533 1.0000 1.0079
990 2 H 1 6.315636 15.049113 22.415480 1.0000 1.0079
991 2 H 1 20.615732 15.833278 5.758756 1.0000 1.0079
992 2 H 1 20.249152 14.479851 5.314381 1.0000 1.0079
993 2 H 1 4.996259 -0.006196 15.700569 1.0000 1.0079
994 2 H 1 5.498007 0.991255 16.856918 1.0000 1.0079
995 2 H 1 9.623904 22.053979 18.752467 1.0000 1.0079
996 2 H 1 9.834945 23.541567 18.751484 1.0000 1.0079
997 2 H 1 13.883320 19.346042 21.153017 1.0000 1.0079
998 2 H 1 14.015974 17.861161 21.469560 1.0000 1.0079
999 2 H 1 7.726501 24.389630 15.192601 1.0000 1.0079
1000 2 H 1 7.786590 25.797482 15.720165 1.0000 1.0079
1001 2 H 1 1.338344 17.011080 23.353805 1.0000 1.0079
1002 2 H 1 0.312195 16.335172 22.467373 1.0000 1.0079
1003 2 H 1 9.931898 23.402512 24.286408 1.0000 1.0079
1004 2 H 1 8.771756 24.292567 24.464254 1.0000 1.0079
1005 2 H 1 7.101633 17.443100 20.073609 1.0000 1.0079
1006 2 H 1 8.586934 17.784791 19.626582 1.0000 1.0079
1007 2 H 1 1.990234 20.673900 11.104766 1.0000 1.0079
1008 2 H 1 1.656889 19.964239 9.731077 1.0000 1.0079
1009 2 H 1 8.169121 19.615114 23.156716 1.0000 1.0079
1010 2 H 1 8.441285 18.099063 23.884406 1.0000 1.0079
1011 2 H 1 1.654105 15.051966 14.066090 1.0000 1.0079
1012 2 H 1 0.328895 15.781505 13.470799 1.0000 1.0079
1013 2 H 1 7.662339 21.220513 21.828971 1.0000 1.0079
1014 2 H 1 9.138526 20.889324 21.798507 1.0000 1.0079
1015 2 H 1 9.285318 20.045614 4.572364 1.0000 1.0079
1016 2 H 1 10.670123 19.761872 4.153942 1.0000 1.0079
1017 2 H 1 4.116931 18.246874 20.983456 1.0000 1.0079
1018 2 H 1 5.227020 19.049066 21.719145 1.0000 1.0079
1019 2 H 1 12.043415 19.903494 19.451079 1.0000 1.0079
1020 2 H 1 13.078205 20.838283 18.783184 1.0000 1.0079
1021 2 H 1 11.718129 21.938888 16.343363 1.0000 1.0079
1022 2 H 1 11.437755 22.557338 17.723806 1.0000 1.0079
1023 2 H 1 6.340114 24.904507 20.413051 1.0000 1.0079
1024 2 H 1 6.901348 23.603476 20.891156 1.0000 1.0079
1025 2 H 1 14.722274 6.942560 9.939923 1.0000 1.0079
1026 2 H 1 15.851761 6.614876 9.021212 1.0000 1.0079
1027 2 H 1 19.528192 6.703919 6.774073 1.0000 1.0079
1028 2 H 1 21.114316 6.843996 6.481788 1.0000 1.0079
1029 2 H 1 13.365835 13.560759 10.142348 1.0000 1.0079
1030 2 H 1 12.504941 12.248308 10.216329 1.0000 1.0079
1031 2 H 1 24.579594 12.319994 9.312452 1.0000 1.0079
1032 2 H 1 23.205856 13.021937 9.228890 1.0000 1.0079
1033 2 H 1 11.237302 9.612492 6.230622 1.0000 1.0079
1034 2 H 1 11.580087 10.121208 7.621977 1.0000 1.0079
1035 2 H 1 15.602285 23.022748 4.557092 1.0000 1.0079
1036 2 H 1 14.266759 23.609707 4.553029 1.0000 1.0079
1037 2 H 1 19.509324 1.778886 10.655738 1.0000 1.0079
1038 2 H 1 18.565901 2.520538 9.676024 1.0000 1.0079
1039 2 H 1 23.916591 4.742068 8.803974 1.0000 1.0079
1040 2 H 1 24.573557 4.408694 7.565456 1.0000 1.0079
1041 2 H 1 19.800832 8.682303 12.127919 1.0000 1.0079
1042 2 H 1 21.188511 8.172695 12.344498 1.0000 1.0079
1043 2 H 1 13.931336 4.757778 0.411533 1.0000 1.0079
1044 2 H 1 13.309065 4.892662 -0.953642 1.0000 1.0079
1045 2 H 1 19.086522 2.688668 4.009551 1.0000 1.0079
1046 2 H 1 19.511928 1.537372 5.051188 1.0000 1.0079
1047 2 H 1 10.723027 10.397517 23.127898 1.0000 1.0079
1048 2 H 1 10.146481 11.756409 23.574791 1.0000 1.0079
1049 2 H 1 16.819401 9.048643 3.754553 1.0000 1.0079
1050 2 H 1 16.663571 10.146115 2.797867 1.0000 1.0079
1051 2 H 1 -0.175712 1.346495 1.230410 1.0000 1.0079
1052 2 H 1 0.581099 0.712115 0.090502 1.0000 1.0079
1053 2 H 1 16.959533 22.710738 3.020416 1.0000 1.0079
1054 2 H 1 16.245710 21.393993 2.916114 1.0000 1.0079
1055 2 H 1 20.183639 7.168840 8.909432 1.0000 1.0079
1056 2 H 1 20.032551 7.289924 10.446827 1.0000 1.0079
1057 2 H 1 11.641206 7.496886 13.842068 1.0000 1.0079
1058 2 H 1 10.646137 7.991520 14.980089 1.0000 1.0079
1059 2 H 1 22.445243 3.000899 3.720842 1.0000 1.0079
1060 2 H 1 21.281259 3.093927 4.642593 1.0000 1.0079
1061 2 H 1 15.431380 4.260792 6.078763 1.0000 1.0079
1062 2 H 1 16.080662 3.087254 5.520234 1.0000 1.0079
1063 2 H 1 18.376353 24.297182 13.924834 1.0000 1.0079
1064 2 H 1 17.063530 24.902298 13.630423 1.0000 1.0079
1065 2 H 1 18.473943 7.323794 1.264217 1.0000 1.0079
1066 2 H 1 17.497093 8.435437 1.399705 1.0000 1.0079
1067 2 H 1 15.631778 5.309227 2.159851 1.0000 1.0079
1068 2 H 1 14.996759 3.966336 2.059874 1.0000 1.0079
1069 2 H 1 21.876685 3.754994 0.159494 1.0000 1.0079
1070 2 H 1 20.890140 2.641801 0.641834 1.0000 1.0079
1071 2 H 1 23.592174 9.960415 9.683613 1.0000 1.0079
1072 2 H 1 23.920341 8.785915 8.823950 1.0000 1.0079
1073 2 H 1 12.517563 6.791305 2.988103 1.0000 1.0079
1074 2 H 1 11.684713 5.523562 3.450228 1.0000 1.0079
1075 2 H 1 13.644989 8.908852 6.777397 1.0000 1.0079
1076 2 H 1 14.415110 7.881954 7.682569 1.0000 1.0079
1077 2 H 1 23.494855 0.819823 3.291677 1.0000 1.0079
1078 2 H 1 24.942773 0.871887 3.630895 1.0000 1.0079
1079 2 H 1 0.701604 4.751558 3.304450 1.0000 1.0079
1080 2 H 1 0.468520 3.264950 3.053467 1.0000 1.0079
1081 2 H 1 22.632836 8.339749 3.031500 1.0000 1.0079
1082 2 H 1 22.510652 7.792845 4.487689 1.0000 1.0079
1083 2 H 1 18.651978 8.153260 15.371692 1.0000 1.0079
1084 2 H 1 18.171323 9.141462 14.394928 1.0000 1.0079
1085 2 H 1 12.716313 6.692252 11.710526 1.0000 1.0079
1086 2 H 1 12.139572 8.038674 11.601828 1.0000 1.0079
1087 2 H 1 24.997159 6.722251 11.860894 1.0000 1.0079
1088 2 H 1 24.786962 8.204898 12.089125 1.0000 1.0079
1089 2 H 1 15.523579 8.297333 5.661149 1.0000 1.0079
1090 2 H 1 16.872918 7.647285 5.618506 1.0000 1.0079
1091 2 H 1 19.971561 22.752972 2.861313 1.0000 1.0079
1092 2 H 1 19.202935 24.008299 2.891857 1.0000 1.0079
1093 2 H 1 14.669441 1.980335 3.927239 1.0000 1.0079
1094 2 H 1 13.448524 2.733768 3.404365 1.0000 1.0079
1095 2 H 1 23.386460 6.409064 9.025334 1.0000 1.0079
1096 2 H 1 22.803993 7.047527 10.288829 1.0000 1.0079
1097 2 H 1 11.108389 7.762611 4.596837 1.0000 1.0079
1098 2 H 1 10.885280 9.120027 3.958761 1.0000 1.0079
1099 2 H 1 18.865464 24.643162 10.312519 1.0000 1.0079
1100 2 H 1 18.712135 24.537816 11.885539 1.0000 1.0079
1101 2 H 1 2.316683 15.599282 6.667457 1.0000 1.0079
1102 2 H 1 2.681219 14.332349 5.794981 1.0000 1.0079
1103 2 H 1 1.001599 14.629444 11.893579 1.0000 1.0079
1104 2 H 1 1.260663 13.429319 11.023095 1.0000 1.0079
1105 2 H 1 23.261167 10.827251 11.612108 1.0000 1.0079
1106 2 H 1 22.223249 11.617928 10.831697 1.0000 1.0079
1107 2 H 1 15.932542 2.346605 14.301988 1.0000 1.0079
1108 2 H 1 15.212969 1.141906 14.723572 1.0000 1.0079
1109 2 H 1 19.765499 10.641458 10.045366 1.0000 1.0079
1110 2 H 1 20.396677 9.382690 9.562818 1.0000 1.0079
1111 2 H 1 16.976343 6.453648 3.886102 1.0000 1.0079
1112 2 H 1 15.643981 5.707351 4.234760 1.0000 1.0079
1113 2 H 1 14.845375 5.931815 11.992001 1.0000 1.0079
1114 2 H 1 14.186528 4.934831 11.117492 1.0000 1.0079
1115 2 H 1 15.241153 9.543058 11.876269 1.0000 1.0079
1116 2 H 1 14.554673 9.041463 13.116759 1.0000 1.0079
1117 2 H 1 18.040092 10.624278 12.598340 1.0000 1.0079
1118 2 H 1 19.445463 10.840667 13.090055 1.0000 1.0079
1119 2 H 1 14.626185 2.607653 23.687393 1.0000 1.0079
1120 2 H 1 14.401907 3.485460 22.451186 1.0000 1.0079
1121 2 H 1 12.325473 11.521222 23.910755 1.0000 1.0079
1122 2 H 1 13.773969 11.359917 23.652014 1.0000 1.0079
1123 2 H 1 20.119075 20.596568 2.904783 1.0000 1.0079
1124 2 H 1 19.460425 20.856293 1.477825 1.0000 1.0079
1125 2 H 1 3.790107 7.678431 11.588912 1.0000 1.0079
1126 2 H 1 2.751981 8.639509 10.916085 1.0000 1.0079
1127 2 H 1 17.326913 3.983988 3.466449 1.0000 1.0079
1128 2 H 1 18.519630 4.361900 2.672679 1.0000 1.0079
1129 2 H 1 13.367738 9.187930 10.192396 1.0000 1.0079
1130 2 H 1 12.075120 10.053459 10.049884 1.0000 1.0079
1131 2 H 1 22.401523 5.677298 22.072683 1.0000 1.0079
1132 2 H 1 22.791728 6.668302 21.109070 1.0000 1.0079
1133 2 H 1 21.034572 2.079583 8.239067 1.0000 1.0079
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1135 2 H 1 13.838326 10.869981 0.982986 1.0000 1.0079
1136 2 H 1 13.595642 9.534001 1.681691 1.0000 1.0079
1137 2 H 1 20.135663 4.073424 13.676445 1.0000 1.0079
1138 2 H 1 20.587120 5.254296 12.825232 1.0000 1.0079
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1142 2 H 1 2.740901 8.473656 5.387704 1.0000 1.0079
1143 2 H 1 17.640005 4.965885 9.735577 1.0000 1.0079
1144 2 H 1 18.374961 6.276322 9.505640 1.0000 1.0079
1145 2 H 1 22.214973 4.114424 14.580380 1.0000 1.0079
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1149 2 H 1 17.440824 24.657437 1.255604 1.0000 1.0079
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1151 2 H 1 23.593299 11.008645 7.476036 1.0000 1.0079
1152 2 H 1 23.291624 10.110592 6.197407 1.0000 1.0079
1153 2 H 1 12.459854 3.851718 21.414678 1.0000 1.0079
1154 2 H 1 12.232340 5.364030 21.926947 1.0000 1.0079
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1163 2 H 1 14.191390 2.336480 18.953148 1.0000 1.0079
1164 2 H 1 14.731656 3.607714 18.358886 1.0000 1.0079
1165 2 H 1 17.399268 22.773372 20.859067 1.0000 1.0079
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1167 2 H 1 24.739411 7.811369 18.911540 1.0000 1.0079
1168 2 H 1 24.149846 7.884805 17.385470 1.0000 1.0079
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1172 2 H 1 5.075608 3.697850 17.079311 1.0000 1.0079
1173 2 H 1 14.205729 6.798055 15.889514 1.0000 1.0079
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1176 2 H 1 16.370394 11.084549 17.483862 1.0000 1.0079
1177 2 H 1 15.434537 8.957301 9.544074 1.0000 1.0079
1178 2 H 1 15.252173 10.457753 9.387488 1.0000 1.0079
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1181 2 H 1 17.379654 2.245324 21.118095 1.0000 1.0079
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1183 2 H 1 14.598581 6.946386 18.587240 1.0000 1.0079
1184 2 H 1 15.538017 8.095177 18.320881 1.0000 1.0079
1185 2 H 1 9.529348 5.178877 0.677006 1.0000 1.0079
1186 2 H 1 8.025649 4.789873 0.577469 1.0000 1.0079
1187 2 H 1 21.488844 3.730646 21.722319 1.0000 1.0079
1188 2 H 1 22.237337 2.458024 22.178711 1.0000 1.0079
1189 2 H 1 19.657731 22.714513 16.851028 1.0000 1.0079
1190 2 H 1 18.143855 22.684784 16.881600 1.0000 1.0079
1191 2 H 1 17.483361 24.334712 22.858257 1.0000 1.0079
1192 2 H 1 16.687469 24.937284 21.817147 1.0000 1.0079
1193 2 H 1 20.625276 7.259785 14.994533 1.0000 1.0079
1194 2 H 1 20.126248 6.055144 15.420113 1.0000 1.0079
1195 2 H 1 18.779794 2.083121 14.418182 1.0000 1.0079
1196 2 H 1 18.523325 2.706622 12.981542 1.0000 1.0079
1197 2 H 1 24.012058 11.545578 23.493074 1.0000 1.0079
1198 2 H 1 22.887660 10.814300 22.753036 1.0000 1.0079
1199 2 H 1 23.974562 0.255672 21.207017 1.0000 1.0079
1200 2 H 1 24.478533 0.347395 22.555864 1.0000 1.0079
1201 2 H 1 19.505599 8.126408 24.051180 1.0000 1.0079
1202 2 H 1 18.884300 8.176178 22.687782 1.0000 1.0079
1203 2 H 1 22.920197 12.206427 3.483994 1.0000 1.0079
1204 2 H 1 21.640582 11.967925 2.803119 1.0000 1.0079
1205 2 H 1 20.483381 12.996453 9.847927 1.0000 1.0079
1206 2 H 1 20.657550 13.283437 11.312279 1.0000 1.0079
1207 2 H 1 4.725154 3.753500 13.569405 1.0000 1.0079
1208 2 H 1 3.985818 3.316059 14.765671 1.0000 1.0079
1209 2 H 1 23.797353 10.733379 15.711522 1.0000 1.0079
1210 2 H 1 24.278481 10.411266 14.152326 1.0000 1.0079
1211 2 H 1 14.170000 11.029874 21.378837 1.0000 1.0079
1212 2 H 1 14.842621 9.789278 22.148069 1.0000 1.0079
1213 2 H 1 17.581021 9.902630 21.472861 1.0000 1.0079
1214 2 H 1 18.667802 9.193284 20.772775 1.0000 1.0079
1215 2 H 1 2.160518 4.280777 19.026634 1.0000 1.0079
1216 2 H 1 1.956537 5.245939 17.869217 1.0000 1.0079
1217 2 H 1 14.634337 13.149774 16.806523 1.0000 1.0079
1218 2 H 1 15.353572 14.474846 17.214700 1.0000 1.0079
1219 2 H 1 21.068194 24.147459 10.334595 1.0000 1.0079
1220 2 H 1 21.673435 23.068097 9.547728 1.0000 1.0079
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1222 2 H 1 12.625448 24.332560 21.049380 1.0000 1.0079
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1512 2 H 1 18.254982 21.527645 8.784257 1.0000 1.0079
1513 2 H 1 14.291490 19.366449 23.692695 1.0000 1.0079
1514 2 H 1 13.077197 20.068059 24.294947 1.0000 1.0079
1515 2 H 1 24.527740 22.880854 -0.598786 1.0000 1.0079
1516 2 H 1 24.213679 23.036197 0.826496 1.0000 1.0079
1517 2 H 1 21.893612 13.858892 16.095030 1.0000 1.0079
1518 2 H 1 21.792377 14.322456 17.610212 1.0000 1.0079
1519 2 H 1 21.956218 23.702714 14.739223 1.0000 1.0079
1520 2 H 1 22.676720 22.753131 13.789969 1.0000 1.0079
1521 2 H 1 22.049834 14.339602 2.189384 1.0000 1.0079
1522 2 H 1 21.759437 14.228326 0.648228 1.0000 1.0079
1523 2 H 1 23.772133 17.710852 14.062952 1.0000 1.0079
1524 2 H 1 23.150933 16.556913 13.194553 1.0000 1.0079
1525 2 H 1 1.316281 1.602590 16.159632 1.0000 1.0079
1526 2 H 1 2.755796 1.410857 15.801241 1.0000 1.0079
1527 2 H 1 16.452611 19.450839 15.697312 1.0000 1.0079
1528 2 H 1 15.461293 18.970524 16.702564 1.0000 1.0079
1529 2 H 1 24.530033 18.645282 21.870043 1.0000 1.0079
1530 2 H 1 23.440718 19.527826 21.211589 1.0000 1.0079
1531 2 H 1 0.413589 21.209118 19.550587 1.0000 1.0079
1532 2 H 1 0.376858 22.304025 20.677900 1.0000 1.0079
1533 2 H 1 14.663840 18.586096 10.403312 1.0000 1.0079
1534 2 H 1 15.018499 20.072672 10.892139 1.0000 1.0079
1535 2 H 1 23.989404 22.766250 16.480490 1.0000 1.0079
1536 2 H 1 24.283473 21.809530 17.619533 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 50
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: YES
PW_GRID| Cutoff [a.u.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -187 187 Points: 375
PW_GRID| Bounds 2 -187 187 Points: 375
PW_GRID| Bounds 3 -187 187 Points: 375
PW_GRID| Volume element (a.u.^3) 0.1967E-02 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 117710.7 126000 112125
PW_GRID| G-Rays 313.9 336 299
PW_GRID| Real Space Points 117710.7 126000 112125
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.1029E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 22494.9 72576 0
PW_GRID| G-Rays 104.1 336 0
PW_GRID| Real Space Points 22494.9 24192 19656
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 33.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -62 62 Points: 125
PW_GRID| Bounds 2 -62 62 Points: 125
PW_GRID| Bounds 3 -62 62 Points: 125
PW_GRID| Volume element (a.u.^3) 0.5310E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4359.7 42000 0
PW_GRID| G-Rays 34.9 336 0
PW_GRID| Real Space Points 4359.7 5000 3500
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 11.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.2779 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 833.1 23184 0
PW_GRID| G-Rays 11.6 322 0
PW_GRID| Real Space Points 833.1 1080 576
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -187 187 Points: 375
RS_GRID| Bounds 2 -187 187 Points: 375
RS_GRID| Bounds 3 -187 187 Points: 375
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 33
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 119.6 120 119
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 100.9 101 100
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.0 97 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.0 97 97
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -62 62 Points: 125
RS_GRID| Bounds 2 -62 62 Points: 125
RS_GRID| Bounds 3 -62 62 Points: 125
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.3400000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 4.5000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 12
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 7
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 1500
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 H2O-512-pos-1.xyz
MD_PAR| Velocities 1 H2O-512-vel-1.xyz
MD_PAR| Energies 1 H2O-512-1.ener
MD_PAR| Dump 1 H2O-512-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.11055796053E+09 6.18834567145E+09 6.32011521787E+09
ROT| x 0.186835862156 0.901833232124 0.389601311662
ROT| y 0.692372846309 0.160465307566 -0.703470487485
ROT| z 0.696930557736 -0.401182884112 0.594424167736
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 1536
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 0
DOF| Degrees of freedom 4608
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 302.228683
MD_VEL| COM velocity 0.0000090469 0.0000093343 -0.0000157285
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 20480
Number of independent orbital functions: 20480
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.714098 -15.577417602312
2 0.617402 -15.588004485782
3 0.168684E-01 -15.660920395497
4 0.103349E-02 -15.660976149357
5 0.112538E-04 -15.660976342212
6 0.538405E-05 -15.660976342229
7 0.529023E-09 -15.660976342234
Energy components [Hartree] Total Energy :: -15.660976342234
Band Energy :: -3.005312179261
Kinetic Energy :: 11.782554603410
Potential Energy :: -27.443530945644
Virial (-V/T) :: 2.329166455779
Core Energy :: -26.143845656268
XC Energy :: -3.154036739224
Coulomb Energy :: 13.636906053258
Total Pseudopotential Energy :: -37.961566666561
Local Pseudopotential Energy :: -39.235818631229
Nonlocal Pseudopotential Energy :: 1.274251964668
Confinement :: 0.351664068829
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.864536 -23.525227
1 1 4.000 -0.319060 -8.682062
Total Electron Density at R=0: 0.000004
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.361614E-02 -0.424474259326
2 0.454867E-03 -0.424488797133
3 0.158906E-04 -0.424489029456
4 0.539455E-08 -0.424489029737
Energy components [Hartree] Total Energy :: -0.424489029737
Band Energy :: -0.197884389322
Kinetic Energy :: 0.463980270695
Potential Energy :: -0.888469300432
Virial (-V/T) :: 1.914885947845
Core Energy :: -0.480083084940
XC Energy :: -0.245552111906
Coulomb Energy :: 0.301146167109
Total Pseudopotential Energy :: -0.962934369406
Local Pseudopotential Energy :: -0.962934369406
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188710137705
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197884 -5.384708
Total Electron Density at R=0: 0.235264
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
4096 4096.000 1.000
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ cp_fm_cholesky.F:104 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: H2O-512-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 448
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-08-27 17:39:53.943
***** ** *** *** ** PROGRAM STARTED ON cm4r15c01s08
** **** ****** PROGRAM STARTED BY di35heh
***** ** ** ** ** PROGRAM PROCESS ID 57849
**** ** ******* ** PROGRAM STARTED IN /dss/dsshome1/03/di35heh/H2O-512/pw6b
95d3/HF_34/H2O/md1
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number:
CP2K| cp2kflags: omp libint fftw3 fftw3_mkl libxc parallel scalapack xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2025-08-01 16:39:38
CP2K| Program compiled on cm4devel
CP2K| Program compiled for x86_64
CP2K| Data directory path /dss/lrzsys/sys/spack/release/24.4.0/opt/icelake/c
CP2K| Input file name H2O_512.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-512
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 448
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8480+
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527995944 527995944 527995984 527995960
MEMORY| MemFree 475405932 467797232 477624248 473624446
MEMORY| Buffers 1136 1096 1156 1125
MEMORY| Cached 9451364 6541972 16051556 10791678
MEMORY| Slab 1610140 1610140 1646620 1624179
MEMORY| SReclaimable 282128 282128 299088 290718
MEMORY| MemLikelyFree 485140560 484148972 485140560 484707967
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 15369.530104
CELL_TOP| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_TOP| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_TOP| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 15369.530104
CELL| Vector a [angstrom]: 24.863 0.000 0.000 |a| = 24.863000
CELL| Vector b [angstrom]: 0.000 24.863 0.000 |b| = 24.863000
CELL| Vector c [angstrom]: 0.000 0.000 24.863 |c| = 24.863000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 15369.530104
CELL_REF| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_REF| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_REF| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_MGGA_XC_PW6B95:
FUNCTIONAL| [1] Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005),
FUNCTIONAL| doi: 10.1021/jp050536c
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| a1 Damping Factor: 0.4145
vdW POTENTIAL| s8 Scaling Factor: 1.2177
vdW POTENTIAL| a2 Damping Factor: 4.8593
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 300.0
QS| Multi grid cutoff [a.u.]: 1) grid level 300.0
QS| 2) grid level 100.0
QS| 3) grid level 33.3
QS| 4) grid level 11.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 40.0
QS| Interaction thresholds: eps_pgf_orb: 3.2E-08
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-17
QS| eps_rho_gspace: 1.0E-15
QS| eps_rho_rspace: 1.0E-15
QS| eps_gvg_rspace: 3.2E-08
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 3.2E-10
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 512
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 8
Number of spherical basis functions: 8
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.270610 0.267404
2 1 1s 0.884930 0.707256
8.504090 -0.906597
3 1 1px 0.310400 0.330250
3 1 1py 0.310400 0.330250
3 1 1pz 0.310400 0.330250
4 1 1px 1.382560 1.756990
6.082640 3.818529
4 1 1py 1.382560 1.756990
6.082640 3.818529
4 1 1pz 1.382560 1.756990
6.082640 3.818529
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE0-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.214783
Electronic configuration (s p d ...): 2 4 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.246710 -16.655333 2.508548
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.221002 18.343705
2. Atomic kind: H Number of atoms: 1024
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 3
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 5
Number of spherical basis functions: 5
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.068468 -0.133023
2.680223 -0.177618
0.791502 -0.258419
0.239116 -0.107525
0.082193 -0.014019
1 2 3s 10.068468 0.344673
2.680223 1.819821
0.791502 -0.999069
0.239116 0.017430
0.082193 0.082660
1 3 3px 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
1 3 3py 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
1 3 3pz 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 2
Number of spherical basis functions: 2
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.404894
3.585030 0.334062
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 1536
- Shell sets: 1536
- Shells: 5632
- Primitive Cartesian functions: 7680
- Cartesian basis functions: 12288
- Spherical basis functions: 11776
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 4096
- Shells: 4096
- Primitive Cartesian functions: 6144
- Cartesian basis functions: 6144
- Spherical basis functions: 6144
Maximum angular momentum 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 5.291182 6.527741 6.979661 6.0000 15.9994
2 1 O 8 4.703563 4.911807 8.978059 6.0000 15.9994
3 1 O 8 3.879213 17.735230 16.693005 6.0000 15.9994
4 1 O 8 10.863062 14.125051 12.721518 6.0000 15.9994
5 1 O 8 22.452642 5.853954 5.881484 6.0000 15.9994
6 1 O 8 24.326573 1.180307 9.848320 6.0000 15.9994
7 1 O 8 2.305854 23.284409 5.971235 6.0000 15.9994
8 1 O 8 14.298437 5.750474 5.355586 6.0000 15.9994
9 1 O 8 11.802848 2.734765 13.122884 6.0000 15.9994
10 1 O 8 9.704606 11.521342 5.359334 6.0000 15.9994
11 1 O 8 2.430021 9.321907 22.042748 6.0000 15.9994
12 1 O 8 2.435552 11.382487 6.557686 6.0000 15.9994
13 1 O 8 2.991232 11.395199 1.922604 6.0000 15.9994
14 1 O 8 8.829461 3.566954 20.989494 6.0000 15.9994
15 1 O 8 16.258620 1.247157 4.769298 6.0000 15.9994
16 1 O 8 1.904773 9.359937 9.589922 6.0000 15.9994
17 1 O 8 7.132590 1.169741 12.363605 6.0000 15.9994
18 1 O 8 7.547288 4.772495 4.423271 6.0000 15.9994
19 1 O 8 4.375677 1.628838 4.402354 6.0000 15.9994
20 1 O 8 6.641495 3.274462 8.275964 6.0000 15.9994
21 1 O 8 24.822146 10.832421 1.702598 6.0000 15.9994
22 1 O 8 5.530876 4.099685 21.870173 6.0000 15.9994
23 1 O 8 6.173774 6.350637 2.108489 6.0000 15.9994
24 1 O 8 7.964333 6.971167 7.874671 6.0000 15.9994
25 1 O 8 2.192216 3.887562 9.523918 6.0000 15.9994
26 1 O 8 6.840899 15.968743 4.203822 6.0000 15.9994
27 1 O 8 8.071664 9.959736 6.884870 6.0000 15.9994
28 1 O 8 11.576161 10.807657 3.230650 6.0000 15.9994
29 1 O 8 6.967148 11.491841 2.878270 6.0000 15.9994
30 1 O 8 6.059608 12.657186 13.400373 6.0000 15.9994
31 1 O 8 5.292918 17.020157 14.546440 6.0000 15.9994
32 1 O 8 7.989979 7.599587 3.826946 6.0000 15.9994
33 1 O 8 1.973108 6.695062 7.680351 6.0000 15.9994
34 1 O 8 11.903818 1.891673 0.645697 6.0000 15.9994
35 1 O 8 23.522115 3.912691 10.306243 6.0000 15.9994
36 1 O 8 17.475715 24.763496 8.657777 6.0000 15.9994
37 1 O 8 5.734417 12.188811 8.345980 6.0000 15.9994
38 1 O 8 4.661746 24.387098 2.722104 6.0000 15.9994
39 1 O 8 11.463219 6.536738 7.971249 6.0000 15.9994
40 1 O 8 16.919524 2.881177 9.041966 6.0000 15.9994
41 1 O 8 7.344763 2.200025 3.715350 6.0000 15.9994
42 1 O 8 11.828744 2.808082 9.547585 6.0000 15.9994
43 1 O 8 10.155479 14.077403 8.896823 6.0000 15.9994
44 1 O 8 6.453094 3.614968 1.089349 6.0000 15.9994
45 1 O 8 1.174295 0.842175 5.193756 6.0000 15.9994
46 1 O 8 4.647394 10.645351 11.701065 6.0000 15.9994
47 1 O 8 8.111266 25.233704 0.831089 6.0000 15.9994
48 1 O 8 1.678008 2.528215 22.282913 6.0000 15.9994
49 1 O 8 0.618364 8.768851 4.069619 6.0000 15.9994
50 1 O 8 10.171965 2.142319 3.178873 6.0000 15.9994
51 1 O 8 8.331592 4.805281 10.253836 6.0000 15.9994
52 1 O 8 23.613570 4.008137 0.164307 6.0000 15.9994
53 1 O 8 3.153505 13.228656 8.630857 6.0000 15.9994
54 1 O 8 8.922140 11.843346 11.265805 6.0000 15.9994
55 1 O 8 10.245212 23.275341 3.071313 6.0000 15.9994
56 1 O 8 1.322100 6.156611 4.467284 6.0000 15.9994
57 1 O 8 11.964344 4.039626 7.216718 6.0000 15.9994
58 1 O 8 21.586378 1.561580 2.248681 6.0000 15.9994
59 1 O 8 10.285318 14.260395 5.518284 6.0000 15.9994
60 1 O 8 8.956709 4.486544 6.804034 6.0000 15.9994
61 1 O 8 8.070030 7.861878 10.226751 6.0000 15.9994
62 1 O 8 10.910014 11.569329 9.666829 6.0000 15.9994
63 1 O 8 6.213780 9.530399 4.984351 6.0000 15.9994
64 1 O 8 12.965846 14.955374 4.999247 6.0000 15.9994
65 1 O 8 0.769797 7.130640 20.448259 6.0000 15.9994
66 1 O 8 1.294312 11.856997 16.009845 6.0000 15.9994
67 1 O 8 23.410819 13.106555 12.383807 6.0000 15.9994
68 1 O 8 6.872986 10.274551 21.982843 6.0000 15.9994
69 1 O 8 1.701896 2.706793 19.783473 6.0000 15.9994
70 1 O 8 6.746209 4.853203 12.623078 6.0000 15.9994
71 1 O 8 6.879343 22.727854 22.570996 6.0000 15.9994
72 1 O 8 13.440850 5.447767 18.410346 6.0000 15.9994
73 1 O 8 9.652599 2.496830 -0.614392 6.0000 15.9994
74 1 O 8 8.703411 8.082713 21.346913 6.0000 15.9994
75 1 O 8 0.786233 3.958034 14.269588 6.0000 15.9994
76 1 O 8 22.105267 9.607797 19.103422 6.0000 15.9994
77 1 O 8 7.832044 14.149090 11.788997 6.0000 15.9994
78 1 O 8 8.312086 4.697629 14.774783 6.0000 15.9994
79 1 O 8 1.847949 24.025393 17.728002 6.0000 15.9994
80 1 O 8 6.126466 7.366294 18.557747 6.0000 15.9994
81 1 O 8 21.608133 23.465708 18.953408 6.0000 15.9994
82 1 O 8 8.732882 24.621401 18.459309 6.0000 15.9994
83 1 O 8 2.398551 17.818413 20.369316 6.0000 15.9994
84 1 O 8 5.395200 0.330899 0.008709 6.0000 15.9994
85 1 O 8 6.890295 10.592352 10.180775 6.0000 15.9994
86 1 O 8 2.560956 9.760501 13.840612 6.0000 15.9994
87 1 O 8 12.977464 10.803726 18.115775 6.0000 15.9994
88 1 O 8 3.609097 9.528432 18.831088 6.0000 15.9994
89 1 O 8 2.209063 23.612271 22.310395 6.0000 15.9994
90 1 O 8 8.760562 17.659032 17.051504 6.0000 15.9994
91 1 O 8 6.790370 10.652685 17.004907 6.0000 15.9994
92 1 O 8 11.483075 5.606544 16.662282 6.0000 15.9994
93 1 O 8 9.957514 7.778562 17.687537 6.0000 15.9994
94 1 O 8 5.032048 8.058124 22.307488 6.0000 15.9994
95 1 O 8 22.118415 8.638758 1.218240 6.0000 15.9994
96 1 O 8 5.976354 10.026612 19.409648 6.0000 15.9994
97 1 O 8 2.458066 14.259130 15.276130 6.0000 15.9994
98 1 O 8 5.983529 20.911324 19.566074 6.0000 15.9994
99 1 O 8 4.960194 23.599215 14.506549 6.0000 15.9994
100 1 O 8 13.065397 3.435669 15.524627 6.0000 15.9994
101 1 O 8 23.190998 14.070143 14.954904 6.0000 15.9994
102 1 O 8 5.880242 1.856282 20.446889 6.0000 15.9994
103 1 O 8 12.523085 12.127913 20.471675 6.0000 15.9994
104 1 O 8 11.298185 8.895920 24.232240 6.0000 15.9994
105 1 O 8 7.837921 5.810996 17.185058 6.0000 15.9994
106 1 O 8 4.386657 23.117703 23.542892 6.0000 15.9994
107 1 O 8 9.485326 13.943652 16.954776 6.0000 15.9994
108 1 O 8 4.391827 6.084191 20.413698 6.0000 15.9994
109 1 O 8 24.005129 3.037423 19.502572 6.0000 15.9994
110 1 O 8 24.687197 9.171968 23.405753 6.0000 15.9994
111 1 O 8 8.959575 1.106739 21.898613 6.0000 15.9994
112 1 O 8 0.847284 4.793861 11.613354 6.0000 15.9994
113 1 O 8 23.401433 6.855699 16.085749 6.0000 15.9994
114 1 O 8 10.944072 1.507101 18.520478 6.0000 15.9994
115 1 O 8 11.263431 4.594371 1.882531 6.0000 15.9994
116 1 O 8 5.595514 6.713123 11.188951 6.0000 15.9994
117 1 O 8 0.267364 5.276740 22.424876 6.0000 15.9994
118 1 O 8 4.540929 8.507989 2.196342 6.0000 15.9994
119 1 O 8 16.785846 1.423811 1.564917 6.0000 15.9994
120 1 O 8 4.120788 16.488759 10.184959 6.0000 15.9994
121 1 O 8 7.791886 5.680838 22.266427 6.0000 15.9994
122 1 O 8 5.299769 22.891749 17.865514 6.0000 15.9994
123 1 O 8 10.875266 11.689151 16.205886 6.0000 15.9994
124 1 O 8 2.292947 9.407449 16.567496 6.0000 15.9994
125 1 O 8 4.274966 5.731918 24.289022 6.0000 15.9994
126 1 O 8 10.462258 13.826518 21.823056 6.0000 15.9994
127 1 O 8 9.093980 3.589872 18.331313 6.0000 15.9994
128 1 O 8 16.342093 6.831280 23.747496 6.0000 15.9994
129 1 O 8 23.119627 19.205837 14.926558 6.0000 15.9994
130 1 O 8 24.074982 22.193350 22.699916 6.0000 15.9994
131 1 O 8 4.153624 4.766738 4.906437 6.0000 15.9994
132 1 O 8 11.845163 25.246936 6.989023 6.0000 15.9994
133 1 O 8 3.167711 20.644039 23.592565 6.0000 15.9994
134 1 O 8 4.987971 16.235307 0.147197 6.0000 15.9994
135 1 O 8 22.331351 8.131286 13.710314 6.0000 15.9994
136 1 O 8 12.750097 24.104009 3.442670 6.0000 15.9994
137 1 O 8 8.667372 12.177457 14.198879 6.0000 15.9994
138 1 O 8 12.245407 16.847650 7.788073 6.0000 15.9994
139 1 O 8 4.411177 1.888691 6.925846 6.0000 15.9994
140 1 O 8 24.360576 19.806612 4.159940 6.0000 15.9994
141 1 O 8 12.132415 2.306461 5.101854 6.0000 15.9994
142 1 O 8 8.425120 8.602086 0.967498 6.0000 15.9994
143 1 O 8 19.968099 9.978742 6.680921 6.0000 15.9994
144 1 O 8 2.000410 3.596283 5.577024 6.0000 15.9994
145 1 O 8 25.226534 17.804987 10.538414 6.0000 15.9994
146 1 O 8 7.391541 22.220554 13.761343 6.0000 15.9994
147 1 O 8 4.269033 11.535884 4.375167 6.0000 15.9994
148 1 O 8 23.492432 15.013787 3.934601 6.0000 15.9994
149 1 O 8 9.492143 20.015607 1.206450 6.0000 15.9994
150 1 O 8 5.218914 14.232827 19.550943 6.0000 15.9994
151 1 O 8 2.494839 24.313055 0.788293 6.0000 15.9994
152 1 O 8 10.092189 18.963248 9.673635 6.0000 15.9994
153 1 O 8 19.674971 10.238159 2.007087 6.0000 15.9994
154 1 O 8 6.701567 22.826492 6.941439 6.0000 15.9994
155 1 O 8 13.335568 22.854062 1.116197 6.0000 15.9994
156 1 O 8 8.166115 16.847663 14.206579 6.0000 15.9994
157 1 O 8 9.547235 15.845078 3.164655 6.0000 15.9994
158 1 O 8 9.758386 21.308692 10.647669 6.0000 15.9994
159 1 O 8 3.579267 0.530905 12.697632 6.0000 15.9994
160 1 O 8 16.708347 15.129675 11.582882 6.0000 15.9994
161 1 O 8 4.705312 21.887424 4.244366 6.0000 15.9994
162 1 O 8 14.609114 14.862801 2.779780 6.0000 15.9994
163 1 O 8 6.034210 13.422302 4.569337 6.0000 15.9994
164 1 O 8 7.422372 14.371077 8.848995 6.0000 15.9994
165 1 O 8 23.640277 21.841706 2.176060 6.0000 15.9994
166 1 O 8 0.319019 10.176372 12.605167 6.0000 15.9994
167 1 O 8 14.608370 0.458640 7.554515 6.0000 15.9994
168 1 O 8 10.613746 18.026470 12.236972 6.0000 15.9994
169 1 O 8 2.035832 18.648421 8.231340 6.0000 15.9994
170 1 O 8 2.378134 12.269846 11.127946 6.0000 15.9994
171 1 O 8 11.311827 18.684572 2.992575 6.0000 15.9994
172 1 O 8 2.301797 19.833209 4.479703 6.0000 15.9994
173 1 O 8 23.577560 20.235208 6.931842 6.0000 15.9994
174 1 O 8 4.159413 24.085174 7.636083 6.0000 15.9994
175 1 O 8 6.027528 21.883100 11.200742 6.0000 15.9994
176 1 O 8 24.003675 12.673608 4.826920 6.0000 15.9994
177 1 O 8 24.629975 20.054952 18.228536 6.0000 15.9994
178 1 O 8 5.298238 16.313794 7.809732 6.0000 15.9994
179 1 O 8 14.096370 1.842699 11.804856 6.0000 15.9994
180 1 O 8 3.180209 15.689335 18.455912 6.0000 15.9994
181 1 O 8 7.426677 0.918084 8.678918 6.0000 15.9994
182 1 O 8 10.812142 0.174496 12.694544 6.0000 15.9994
183 1 O 8 15.985333 12.025916 3.714759 6.0000 15.9994
184 1 O 8 19.057939 17.991268 24.383959 6.0000 15.9994
185 1 O 8 6.576505 16.679359 11.235642 6.0000 15.9994
186 1 O 8 1.855866 13.262352 19.055292 6.0000 15.9994
187 1 O 8 13.402148 17.809226 3.974333 6.0000 15.9994
188 1 O 8 2.735613 1.257281 10.162956 6.0000 15.9994
189 1 O 8 3.051326 22.137425 15.728280 6.0000 15.9994
190 1 O 8 10.204211 5.027842 12.640730 6.0000 15.9994
191 1 O 8 7.243409 19.324217 10.409329 6.0000 15.9994
192 1 O 8 13.481445 22.304029 7.757144 6.0000 15.9994
193 1 O 8 6.930874 13.497111 17.370051 6.0000 15.9994
194 1 O 8 4.776778 15.529874 21.804112 6.0000 15.9994
195 1 O 8 7.454458 20.846652 3.094966 6.0000 15.9994
196 1 O 8 14.499106 1.501491 24.962460 6.0000 15.9994
197 1 O 8 25.018359 15.567718 16.993114 6.0000 15.9994
198 1 O 8 23.958101 14.915123 22.472170 6.0000 15.9994
199 1 O 8 5.353016 14.443393 15.363753 6.0000 15.9994
200 1 O 8 13.840060 15.979552 20.877356 6.0000 15.9994
201 1 O 8 9.466559 10.946435 1.648962 6.0000 15.9994
202 1 O 8 11.339268 17.064037 18.249575 6.0000 15.9994
203 1 O 8 3.451194 17.340271 12.761739 6.0000 15.9994
204 1 O 8 22.288476 18.788481 18.359516 6.0000 15.9994
205 1 O 8 4.431529 6.904866 16.247788 6.0000 15.9994
206 1 O 8 7.250759 2.366960 14.720661 6.0000 15.9994
207 1 O 8 19.265710 17.069169 21.873363 6.0000 15.9994
208 1 O 8 1.208232 18.391083 16.853120 6.0000 15.9994
209 1 O 8 21.593823 9.646005 22.005284 6.0000 15.9994
210 1 O 8 9.304213 11.500439 20.415405 6.0000 15.9994
211 1 O 8 1.834253 14.027399 22.272722 6.0000 15.9994
212 1 O 8 5.795244 9.139789 0.060488 6.0000 15.9994
213 1 O 8 8.728481 0.698475 5.679361 6.0000 15.9994
214 1 O 8 3.196852 20.101520 12.220038 6.0000 15.9994
215 1 O 8 8.423081 20.704264 18.481797 6.0000 15.9994
216 1 O 8 10.693764 22.354621 0.711764 6.0000 15.9994
217 1 O 8 1.285931 5.859786 16.004893 6.0000 15.9994
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522 2 H 1 22.985560 5.697897 6.655050 1.0000 1.0079
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818 2 H 1 19.691900 10.681370 1.165332 1.0000 1.0079
819 2 H 1 5.792441 23.128944 7.017616 1.0000 1.0079
820 2 H 1 7.000364 22.893415 6.058875 1.0000 1.0079
821 2 H 1 14.109110 22.560517 1.520808 1.0000 1.0079
822 2 H 1 12.913939 23.590284 1.465899 1.0000 1.0079
823 2 H 1 8.984402 16.394317 14.329737 1.0000 1.0079
824 2 H 1 8.018452 16.832589 13.289039 1.0000 1.0079
825 2 H 1 8.645847 15.971549 3.385223 1.0000 1.0079
826 2 H 1 9.850341 15.307738 3.942055 1.0000 1.0079
827 2 H 1 9.323036 21.806151 9.969427 1.0000 1.0079
828 2 H 1 10.010891 20.459924 10.284877 1.0000 1.0079
829 2 H 1 3.873389 1.358987 13.136695 1.0000 1.0079
830 2 H 1 4.117332 -0.166957 13.067695 1.0000 1.0079
831 2 H 1 16.774113 14.416739 10.955725 1.0000 1.0079
832 2 H 1 16.923328 14.753956 12.381421 1.0000 1.0079
833 2 H 1 4.531108 22.666365 3.793670 1.0000 1.0079
834 2 H 1 4.064793 21.894677 4.897173 1.0000 1.0079
835 2 H 1 13.903056 14.692595 3.438386 1.0000 1.0079
836 2 H 1 14.909810 15.757961 2.995601 1.0000 1.0079
837 2 H 1 6.365106 13.069155 3.759659 1.0000 1.0079
838 2 H 1 6.148319 14.366122 4.544456 1.0000 1.0079
839 2 H 1 6.882842 13.760413 8.457897 1.0000 1.0079
840 2 H 1 7.165003 15.166442 8.435792 1.0000 1.0079
841 2 H 1 23.123235 21.236022 1.691557 1.0000 1.0079
842 2 H 1 24.242223 21.339963 2.761832 1.0000 1.0079
843 2 H 1 0.564969 10.956699 12.146748 1.0000 1.0079
844 2 H 1 1.125083 9.988048 13.122992 1.0000 1.0079
845 2 H 1 14.506169 -0.425818 7.197885 1.0000 1.0079
846 2 H 1 15.241412 1.014213 7.078369 1.0000 1.0079
847 2 H 1 10.170037 17.714378 12.973000 1.0000 1.0079
848 2 H 1 11.453303 18.363720 12.605349 1.0000 1.0079
849 2 H 1 2.597271 17.900205 8.473767 1.0000 1.0079
850 2 H 1 2.586685 18.991233 7.531299 1.0000 1.0079
851 2 H 1 2.813559 12.577279 10.335925 1.0000 1.0079
852 2 H 1 2.909382 11.516439 11.452733 1.0000 1.0079
853 2 H 1 10.861396 17.850950 3.230282 1.0000 1.0079
854 2 H 1 12.233449 18.469674 3.308303 1.0000 1.0079
855 2 H 1 2.559145 19.942082 3.585438 1.0000 1.0079
856 2 H 1 1.319246 19.690406 4.437376 1.0000 1.0079
857 2 H 1 23.770645 19.382914 7.200445 1.0000 1.0079
858 2 H 1 22.740261 20.553628 7.357325 1.0000 1.0079
859 2 H 1 3.423450 23.902523 6.985623 1.0000 1.0079
860 2 H 1 3.766121 23.638662 8.405406 1.0000 1.0079
861 2 H 1 6.146563 21.050708 10.756746 1.0000 1.0079
862 2 H 1 6.700683 21.943922 11.893093 1.0000 1.0079
863 2 H 1 24.920700 12.561783 4.601892 1.0000 1.0079
864 2 H 1 23.782942 11.979319 5.581971 1.0000 1.0079
865 2 H 1 23.896193 19.412092 18.333720 1.0000 1.0079
866 2 H 1 25.348751 19.612776 17.776770 1.0000 1.0079
867 2 H 1 4.861695 16.390523 8.658106 1.0000 1.0079
868 2 H 1 4.830413 15.613760 7.346207 1.0000 1.0079
869 2 H 1 13.945178 0.960361 11.395137 1.0000 1.0079
870 2 H 1 14.679298 1.676461 12.563992 1.0000 1.0079
871 2 H 1 3.625906 16.247211 17.784648 1.0000 1.0079
872 2 H 1 2.788135 16.404039 18.993043 1.0000 1.0079
873 2 H 1 6.982309 1.808383 8.709970 1.0000 1.0079
874 2 H 1 7.047290 0.253209 9.233347 1.0000 1.0079
875 2 H 1 10.348389 0.124629 11.848556 1.0000 1.0079
876 2 H 1 11.280615 0.977062 12.786390 1.0000 1.0079
877 2 H 1 16.159021 12.824334 3.348942 1.0000 1.0079
878 2 H 1 15.306089 11.708493 3.153586 1.0000 1.0079
879 2 H 1 19.300349 17.801071 23.468652 1.0000 1.0079
880 2 H 1 19.633505 17.538983 25.007737 1.0000 1.0079
881 2 H 1 6.738729 17.581838 10.938324 1.0000 1.0079
882 2 H 1 5.820698 16.226330 10.845915 1.0000 1.0079
883 2 H 1 1.691773 12.847980 18.198528 1.0000 1.0079
884 2 H 1 2.277981 14.115384 18.816051 1.0000 1.0079
885 2 H 1 13.851228 18.268861 4.647193 1.0000 1.0079
886 2 H 1 13.981157 17.809865 3.165020 1.0000 1.0079
887 2 H 1 2.863783 0.502214 9.610886 1.0000 1.0079
888 2 H 1 3.062566 1.137716 11.043898 1.0000 1.0079
889 2 H 1 2.223149 22.053409 15.287041 1.0000 1.0079
890 2 H 1 2.896605 22.783818 16.443463 1.0000 1.0079
891 2 H 1 10.619077 5.864562 12.599408 1.0000 1.0079
892 2 H 1 10.905926 4.344591 12.525916 1.0000 1.0079
893 2 H 1 8.138195 19.489699 10.601599 1.0000 1.0079
894 2 H 1 7.066462 19.586411 9.570207 1.0000 1.0079
895 2 H 1 13.189410 21.915379 8.601484 1.0000 1.0079
896 2 H 1 12.743218 22.146374 7.175274 1.0000 1.0079
897 2 H 1 6.776209 12.573561 17.252048 1.0000 1.0079
898 2 H 1 7.821713 13.717984 17.341577 1.0000 1.0079
899 2 H 1 4.856275 16.435935 21.664896 1.0000 1.0079
900 2 H 1 5.035516 14.935915 21.084375 1.0000 1.0079
901 2 H 1 6.614417 20.466142 3.068264 1.0000 1.0079
902 2 H 1 7.988431 20.414922 2.421022 1.0000 1.0079
903 2 H 1 15.161341 1.535078 25.664550 1.0000 1.0079
904 2 H 1 14.483840 0.611080 24.629703 1.0000 1.0079
905 2 H 1 24.152715 15.499778 16.743544 1.0000 1.0079
906 2 H 1 25.619417 15.163728 16.371989 1.0000 1.0079
907 2 H 1 23.063746 14.748587 22.769734 1.0000 1.0079
908 2 H 1 24.425303 14.117929 22.694497 1.0000 1.0079
909 2 H 1 5.877139 14.267646 16.123933 1.0000 1.0079
910 2 H 1 5.514787 13.754205 14.701976 1.0000 1.0079
911 2 H 1 13.443091 15.382420 20.170626 1.0000 1.0079
912 2 H 1 13.229140 15.928766 21.655562 1.0000 1.0079
913 2 H 1 10.298726 10.959703 2.101824 1.0000 1.0079
914 2 H 1 9.295527 10.118729 1.232189 1.0000 1.0079
915 2 H 1 11.215468 17.826645 18.770376 1.0000 1.0079
916 2 H 1 10.502304 16.940201 17.787874 1.0000 1.0079
917 2 H 1 2.758619 16.751944 13.100534 1.0000 1.0079
918 2 H 1 4.231874 17.388928 13.406803 1.0000 1.0079
919 2 H 1 21.475014 19.099508 18.716336 1.0000 1.0079
920 2 H 1 22.098605 17.929790 18.015167 1.0000 1.0079
921 2 H 1 4.745739 6.021326 16.092428 1.0000 1.0079
922 2 H 1 3.506370 6.848774 16.327200 1.0000 1.0079
923 2 H 1 7.554389 1.829582 13.986719 1.0000 1.0079
924 2 H 1 6.355336 2.501583 14.439800 1.0000 1.0079
925 2 H 1 19.748194 16.450977 21.371734 1.0000 1.0079
926 2 H 1 18.475750 17.312922 21.438888 1.0000 1.0079
927 2 H 1 0.924660 17.493918 16.859664 1.0000 1.0079
928 2 H 1 2.151658 18.391919 16.825194 1.0000 1.0079
929 2 H 1 20.811851 10.225489 21.956926 1.0000 1.0079
930 2 H 1 21.234554 8.942840 22.489229 1.0000 1.0079
931 2 H 1 8.377313 11.752248 20.636236 1.0000 1.0079
932 2 H 1 9.835185 11.529949 21.230549 1.0000 1.0079
933 2 H 1 2.507424 14.681169 22.449743 1.0000 1.0079
934 2 H 1 2.420400 13.363019 21.873260 1.0000 1.0079
935 2 H 1 5.616586 10.059553 -0.066229 1.0000 1.0079
936 2 H 1 5.313604 8.833717 0.841518 1.0000 1.0079
937 2 H 1 8.659887 -0.157096 5.252954 1.0000 1.0079
938 2 H 1 8.429049 0.543038 6.548315 1.0000 1.0079
939 2 H 1 3.154731 19.135450 12.404761 1.0000 1.0079
940 2 H 1 3.752649 20.515561 12.840039 1.0000 1.0079
941 2 H 1 7.511400 20.734258 18.760615 1.0000 1.0079
942 2 H 1 8.608896 19.864453 18.051020 1.0000 1.0079
943 2 H 1 11.595709 22.099618 0.582526 1.0000 1.0079
944 2 H 1 10.159603 21.536698 0.805867 1.0000 1.0079
945 2 H 1 1.346455 5.139079 15.435348 1.0000 1.0079
946 2 H 1 0.379542 6.169689 15.798307 1.0000 1.0079
947 2 H 1 4.262495 20.710346 16.204328 1.0000 1.0079
948 2 H 1 5.002901 20.951460 17.349452 1.0000 1.0079
949 2 H 1 12.931925 23.738602 10.458769 1.0000 1.0079
950 2 H 1 13.798242 24.483184 9.490884 1.0000 1.0079
951 2 H 1 10.646484 23.223878 12.779557 1.0000 1.0079
952 2 H 1 10.060836 21.834582 12.377192 1.0000 1.0079
953 2 H 1 10.322142 21.626908 14.680939 1.0000 1.0079
954 2 H 1 9.550673 21.012543 15.886788 1.0000 1.0079
955 2 H 1 2.696044 1.510895 25.042505 1.0000 1.0079
956 2 H 1 3.233766 2.888551 24.973798 1.0000 1.0079
957 2 H 1 21.604282 19.484063 24.875410 1.0000 1.0079
958 2 H 1 23.060440 19.368273 24.897283 1.0000 1.0079
959 2 H 1 11.638259 14.971937 22.623053 1.0000 1.0079
960 2 H 1 12.657289 15.293585 23.798163 1.0000 1.0079
961 2 H 1 9.880375 22.981819 7.436970 1.0000 1.0079
962 2 H 1 8.359495 23.054021 7.903028 1.0000 1.0079
963 2 H 1 9.473895 10.909631 18.754164 1.0000 1.0079
964 2 H 1 9.581068 9.509508 18.123604 1.0000 1.0079
965 2 H 1 16.540364 13.888108 14.574315 1.0000 1.0079
966 2 H 1 17.879230 14.137901 15.211759 1.0000 1.0079
967 2 H 1 11.617302 7.636373 22.283118 1.0000 1.0079
968 2 H 1 12.916460 7.503643 21.475728 1.0000 1.0079
969 2 H 1 0.669398 20.878682 13.930146 1.0000 1.0079
970 2 H 1 0.752582 22.409796 14.199811 1.0000 1.0079
971 2 H 1 8.572556 15.419244 20.004108 1.0000 1.0079
972 2 H 1 9.451033 14.491078 19.126659 1.0000 1.0079
973 2 H 1 13.642978 17.441954 16.984788 1.0000 1.0079
974 2 H 1 13.467114 18.766541 17.780366 1.0000 1.0079
975 2 H 1 11.668815 21.067828 23.145841 1.0000 1.0079
976 2 H 1 10.899831 19.850094 23.591705 1.0000 1.0079
977 2 H 1 3.373266 12.237489 20.516822 1.0000 1.0079
978 2 H 1 2.981037 10.991224 21.339027 1.0000 1.0079
979 2 H 1 4.879149 11.926258 24.239434 1.0000 1.0079
980 2 H 1 3.857869 11.631126 23.295628 1.0000 1.0079
981 2 H 1 6.281864 18.765648 24.269879 1.0000 1.0079
982 2 H 1 5.503690 19.325843 25.488811 1.0000 1.0079
983 2 H 1 6.740830 20.045772 15.936413 1.0000 1.0079
984 2 H 1 7.703095 19.476602 15.005042 1.0000 1.0079
985 2 H 1 22.566423 17.420209 25.030188 1.0000 1.0079
986 2 H 1 23.529659 17.393807 23.834622 1.0000 1.0079
987 2 H 1 6.690605 23.935534 3.773624 1.0000 1.0079
988 2 H 1 7.425214 22.553652 3.779279 1.0000 1.0079
989 2 H 1 6.961073 13.934732 23.219533 1.0000 1.0079
990 2 H 1 6.315636 15.049113 22.415480 1.0000 1.0079
991 2 H 1 20.615732 15.833278 5.758756 1.0000 1.0079
992 2 H 1 20.249152 14.479851 5.314381 1.0000 1.0079
993 2 H 1 4.996259 -0.006196 15.700569 1.0000 1.0079
994 2 H 1 5.498007 0.991255 16.856918 1.0000 1.0079
995 2 H 1 9.623904 22.053979 18.752467 1.0000 1.0079
996 2 H 1 9.834945 23.541567 18.751484 1.0000 1.0079
997 2 H 1 13.883320 19.346042 21.153017 1.0000 1.0079
998 2 H 1 14.015974 17.861161 21.469560 1.0000 1.0079
999 2 H 1 7.726501 24.389630 15.192601 1.0000 1.0079
1000 2 H 1 7.786590 25.797482 15.720165 1.0000 1.0079
1001 2 H 1 1.338344 17.011080 23.353805 1.0000 1.0079
1002 2 H 1 0.312195 16.335172 22.467373 1.0000 1.0079
1003 2 H 1 9.931898 23.402512 24.286408 1.0000 1.0079
1004 2 H 1 8.771756 24.292567 24.464254 1.0000 1.0079
1005 2 H 1 7.101633 17.443100 20.073609 1.0000 1.0079
1006 2 H 1 8.586934 17.784791 19.626582 1.0000 1.0079
1007 2 H 1 1.990234 20.673900 11.104766 1.0000 1.0079
1008 2 H 1 1.656889 19.964239 9.731077 1.0000 1.0079
1009 2 H 1 8.169121 19.615114 23.156716 1.0000 1.0079
1010 2 H 1 8.441285 18.099063 23.884406 1.0000 1.0079
1011 2 H 1 1.654105 15.051966 14.066090 1.0000 1.0079
1012 2 H 1 0.328895 15.781505 13.470799 1.0000 1.0079
1013 2 H 1 7.662339 21.220513 21.828971 1.0000 1.0079
1014 2 H 1 9.138526 20.889324 21.798507 1.0000 1.0079
1015 2 H 1 9.285318 20.045614 4.572364 1.0000 1.0079
1016 2 H 1 10.670123 19.761872 4.153942 1.0000 1.0079
1017 2 H 1 4.116931 18.246874 20.983456 1.0000 1.0079
1018 2 H 1 5.227020 19.049066 21.719145 1.0000 1.0079
1019 2 H 1 12.043415 19.903494 19.451079 1.0000 1.0079
1020 2 H 1 13.078205 20.838283 18.783184 1.0000 1.0079
1021 2 H 1 11.718129 21.938888 16.343363 1.0000 1.0079
1022 2 H 1 11.437755 22.557338 17.723806 1.0000 1.0079
1023 2 H 1 6.340114 24.904507 20.413051 1.0000 1.0079
1024 2 H 1 6.901348 23.603476 20.891156 1.0000 1.0079
1025 2 H 1 14.722274 6.942560 9.939923 1.0000 1.0079
1026 2 H 1 15.851761 6.614876 9.021212 1.0000 1.0079
1027 2 H 1 19.528192 6.703919 6.774073 1.0000 1.0079
1028 2 H 1 21.114316 6.843996 6.481788 1.0000 1.0079
1029 2 H 1 13.365835 13.560759 10.142348 1.0000 1.0079
1030 2 H 1 12.504941 12.248308 10.216329 1.0000 1.0079
1031 2 H 1 24.579594 12.319994 9.312452 1.0000 1.0079
1032 2 H 1 23.205856 13.021937 9.228890 1.0000 1.0079
1033 2 H 1 11.237302 9.612492 6.230622 1.0000 1.0079
1034 2 H 1 11.580087 10.121208 7.621977 1.0000 1.0079
1035 2 H 1 15.602285 23.022748 4.557092 1.0000 1.0079
1036 2 H 1 14.266759 23.609707 4.553029 1.0000 1.0079
1037 2 H 1 19.509324 1.778886 10.655738 1.0000 1.0079
1038 2 H 1 18.565901 2.520538 9.676024 1.0000 1.0079
1039 2 H 1 23.916591 4.742068 8.803974 1.0000 1.0079
1040 2 H 1 24.573557 4.408694 7.565456 1.0000 1.0079
1041 2 H 1 19.800832 8.682303 12.127919 1.0000 1.0079
1042 2 H 1 21.188511 8.172695 12.344498 1.0000 1.0079
1043 2 H 1 13.931336 4.757778 0.411533 1.0000 1.0079
1044 2 H 1 13.309065 4.892662 -0.953642 1.0000 1.0079
1045 2 H 1 19.086522 2.688668 4.009551 1.0000 1.0079
1046 2 H 1 19.511928 1.537372 5.051188 1.0000 1.0079
1047 2 H 1 10.723027 10.397517 23.127898 1.0000 1.0079
1048 2 H 1 10.146481 11.756409 23.574791 1.0000 1.0079
1049 2 H 1 16.819401 9.048643 3.754553 1.0000 1.0079
1050 2 H 1 16.663571 10.146115 2.797867 1.0000 1.0079
1051 2 H 1 -0.175712 1.346495 1.230410 1.0000 1.0079
1052 2 H 1 0.581099 0.712115 0.090502 1.0000 1.0079
1053 2 H 1 16.959533 22.710738 3.020416 1.0000 1.0079
1054 2 H 1 16.245710 21.393993 2.916114 1.0000 1.0079
1055 2 H 1 20.183639 7.168840 8.909432 1.0000 1.0079
1056 2 H 1 20.032551 7.289924 10.446827 1.0000 1.0079
1057 2 H 1 11.641206 7.496886 13.842068 1.0000 1.0079
1058 2 H 1 10.646137 7.991520 14.980089 1.0000 1.0079
1059 2 H 1 22.445243 3.000899 3.720842 1.0000 1.0079
1060 2 H 1 21.281259 3.093927 4.642593 1.0000 1.0079
1061 2 H 1 15.431380 4.260792 6.078763 1.0000 1.0079
1062 2 H 1 16.080662 3.087254 5.520234 1.0000 1.0079
1063 2 H 1 18.376353 24.297182 13.924834 1.0000 1.0079
1064 2 H 1 17.063530 24.902298 13.630423 1.0000 1.0079
1065 2 H 1 18.473943 7.323794 1.264217 1.0000 1.0079
1066 2 H 1 17.497093 8.435437 1.399705 1.0000 1.0079
1067 2 H 1 15.631778 5.309227 2.159851 1.0000 1.0079
1068 2 H 1 14.996759 3.966336 2.059874 1.0000 1.0079
1069 2 H 1 21.876685 3.754994 0.159494 1.0000 1.0079
1070 2 H 1 20.890140 2.641801 0.641834 1.0000 1.0079
1071 2 H 1 23.592174 9.960415 9.683613 1.0000 1.0079
1072 2 H 1 23.920341 8.785915 8.823950 1.0000 1.0079
1073 2 H 1 12.517563 6.791305 2.988103 1.0000 1.0079
1074 2 H 1 11.684713 5.523562 3.450228 1.0000 1.0079
1075 2 H 1 13.644989 8.908852 6.777397 1.0000 1.0079
1076 2 H 1 14.415110 7.881954 7.682569 1.0000 1.0079
1077 2 H 1 23.494855 0.819823 3.291677 1.0000 1.0079
1078 2 H 1 24.942773 0.871887 3.630895 1.0000 1.0079
1079 2 H 1 0.701604 4.751558 3.304450 1.0000 1.0079
1080 2 H 1 0.468520 3.264950 3.053467 1.0000 1.0079
1081 2 H 1 22.632836 8.339749 3.031500 1.0000 1.0079
1082 2 H 1 22.510652 7.792845 4.487689 1.0000 1.0079
1083 2 H 1 18.651978 8.153260 15.371692 1.0000 1.0079
1084 2 H 1 18.171323 9.141462 14.394928 1.0000 1.0079
1085 2 H 1 12.716313 6.692252 11.710526 1.0000 1.0079
1086 2 H 1 12.139572 8.038674 11.601828 1.0000 1.0079
1087 2 H 1 24.997159 6.722251 11.860894 1.0000 1.0079
1088 2 H 1 24.786962 8.204898 12.089125 1.0000 1.0079
1089 2 H 1 15.523579 8.297333 5.661149 1.0000 1.0079
1090 2 H 1 16.872918 7.647285 5.618506 1.0000 1.0079
1091 2 H 1 19.971561 22.752972 2.861313 1.0000 1.0079
1092 2 H 1 19.202935 24.008299 2.891857 1.0000 1.0079
1093 2 H 1 14.669441 1.980335 3.927239 1.0000 1.0079
1094 2 H 1 13.448524 2.733768 3.404365 1.0000 1.0079
1095 2 H 1 23.386460 6.409064 9.025334 1.0000 1.0079
1096 2 H 1 22.803993 7.047527 10.288829 1.0000 1.0079
1097 2 H 1 11.108389 7.762611 4.596837 1.0000 1.0079
1098 2 H 1 10.885280 9.120027 3.958761 1.0000 1.0079
1099 2 H 1 18.865464 24.643162 10.312519 1.0000 1.0079
1100 2 H 1 18.712135 24.537816 11.885539 1.0000 1.0079
1101 2 H 1 2.316683 15.599282 6.667457 1.0000 1.0079
1102 2 H 1 2.681219 14.332349 5.794981 1.0000 1.0079
1103 2 H 1 1.001599 14.629444 11.893579 1.0000 1.0079
1104 2 H 1 1.260663 13.429319 11.023095 1.0000 1.0079
1105 2 H 1 23.261167 10.827251 11.612108 1.0000 1.0079
1106 2 H 1 22.223249 11.617928 10.831697 1.0000 1.0079
1107 2 H 1 15.932542 2.346605 14.301988 1.0000 1.0079
1108 2 H 1 15.212969 1.141906 14.723572 1.0000 1.0079
1109 2 H 1 19.765499 10.641458 10.045366 1.0000 1.0079
1110 2 H 1 20.396677 9.382690 9.562818 1.0000 1.0079
1111 2 H 1 16.976343 6.453648 3.886102 1.0000 1.0079
1112 2 H 1 15.643981 5.707351 4.234760 1.0000 1.0079
1113 2 H 1 14.845375 5.931815 11.992001 1.0000 1.0079
1114 2 H 1 14.186528 4.934831 11.117492 1.0000 1.0079
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1405 2 H 1 19.548232 16.772935 2.143384 1.0000 1.0079
1406 2 H 1 18.646855 15.571456 1.528429 1.0000 1.0079
1407 2 H 1 19.444048 -0.147492 6.249459 1.0000 1.0079
1408 2 H 1 18.565266 0.678659 7.158929 1.0000 1.0079
1409 2 H 1 6.836846 11.643300 23.070972 1.0000 1.0079
1410 2 H 1 7.557822 12.386457 24.185734 1.0000 1.0079
1411 2 H 1 17.170107 16.176465 17.743385 1.0000 1.0079
1412 2 H 1 17.772244 14.738823 17.653617 1.0000 1.0079
1413 2 H 1 20.638686 21.045172 21.885321 1.0000 1.0079
1414 2 H 1 19.316074 21.830301 21.449141 1.0000 1.0079
1415 2 H 1 20.736324 18.645839 21.599238 1.0000 1.0079
1416 2 H 1 21.782686 18.839544 22.744249 1.0000 1.0079
1417 2 H 1 10.626363 14.929628 14.153385 1.0000 1.0079
1418 2 H 1 11.089998 16.104178 15.043242 1.0000 1.0079
1419 2 H 1 17.130899 21.505267 11.630335 1.0000 1.0079
1420 2 H 1 15.925075 22.185483 12.172510 1.0000 1.0079
1421 2 H 1 22.174368 4.727442 18.159477 1.0000 1.0079
1422 2 H 1 22.898080 4.123454 16.905613 1.0000 1.0079
1423 2 H 1 2.024173 8.683825 0.659959 1.0000 1.0079
1424 2 H 1 1.585788 7.253366 0.983987 1.0000 1.0079
1425 2 H 1 18.841334 12.530370 16.472320 1.0000 1.0079
1426 2 H 1 19.824330 13.640142 16.659298 1.0000 1.0079
1427 2 H 1 5.926838 23.228401 10.618549 1.0000 1.0079
1428 2 H 1 5.028464 24.534242 10.478880 1.0000 1.0079
1429 2 H 1 11.722111 21.151748 10.307867 1.0000 1.0079
1430 2 H 1 13.157114 21.252900 10.818411 1.0000 1.0079
1431 2 H 1 13.819425 22.613872 16.879637 1.0000 1.0079
1432 2 H 1 14.770434 23.663694 16.638363 1.0000 1.0079
1433 2 H 1 20.313386 1.193552 18.699301 1.0000 1.0079
1434 2 H 1 21.737740 1.681293 19.081534 1.0000 1.0079
1435 2 H 1 20.122875 10.820223 3.684533 1.0000 1.0079
1436 2 H 1 20.238321 10.809228 5.271131 1.0000 1.0079
1437 2 H 1 -0.949928 14.783209 1.134457 1.0000 1.0079
1438 2 H 1 0.237106 14.053772 0.437325 1.0000 1.0079
1439 2 H 1 22.687893 20.820688 12.258247 1.0000 1.0079
1440 2 H 1 21.144444 20.966068 12.360582 1.0000 1.0079
1441 2 H 1 9.680915 20.031658 19.553805 1.0000 1.0079
1442 2 H 1 10.493815 19.207454 20.552964 1.0000 1.0079
1443 2 H 1 23.721128 14.870648 10.342375 1.0000 1.0079
1444 2 H 1 22.853156 15.484708 9.177957 1.0000 1.0079
1445 2 H 1 13.092578 15.305709 16.090295 1.0000 1.0079
1446 2 H 1 13.598676 16.346075 15.088819 1.0000 1.0079
1447 2 H 1 12.009877 15.213613 18.548503 1.0000 1.0079
1448 2 H 1 13.207007 14.243990 18.147277 1.0000 1.0079
1449 2 H 1 19.907333 22.600164 11.720049 1.0000 1.0079
1450 2 H 1 19.091306 21.373062 11.107911 1.0000 1.0079
1451 2 H 1 17.578186 17.727253 10.232430 1.0000 1.0079
1452 2 H 1 17.708621 16.435373 11.018366 1.0000 1.0079
1453 2 H 1 21.036633 15.393950 12.749614 1.0000 1.0079
1454 2 H 1 21.923570 15.738024 11.476048 1.0000 1.0079
1455 2 H 1 18.801746 17.582160 16.655573 1.0000 1.0079
1456 2 H 1 17.721173 18.491951 17.272045 1.0000 1.0079
1457 2 H 1 15.899623 16.157587 14.827952 1.0000 1.0079
1458 2 H 1 15.522919 17.467126 14.315570 1.0000 1.0079
1459 2 H 1 20.947702 20.547070 16.508030 1.0000 1.0079
1460 2 H 1 21.221140 21.833834 15.567210 1.0000 1.0079
1461 2 H 1 25.359552 17.756662 7.549322 1.0000 1.0079
1462 2 H 1 23.990097 16.936321 7.460878 1.0000 1.0079
1463 2 H 1 21.143752 16.484304 15.859205 1.0000 1.0079
1464 2 H 1 22.406544 17.431534 15.800005 1.0000 1.0079
1465 2 H 1 19.806820 19.187069 12.751483 1.0000 1.0079
1466 2 H 1 18.820710 18.109626 11.987714 1.0000 1.0079
1467 2 H 1 21.392074 23.372551 6.336247 1.0000 1.0079
1468 2 H 1 20.467577 23.105602 5.191114 1.0000 1.0079
1469 2 H 1 14.103155 23.321952 24.385677 1.0000 1.0079
1470 2 H 1 15.220482 23.663692 23.346798 1.0000 1.0079
1471 2 H 1 24.433763 14.935751 19.143593 1.0000 1.0079
1472 2 H 1 24.014613 15.063741 20.644136 1.0000 1.0079
1473 2 H 1 16.588175 20.704488 17.944379 1.0000 1.0079
1474 2 H 1 15.931791 22.046681 17.715431 1.0000 1.0079
1475 2 H 1 20.227185 15.001196 8.664545 1.0000 1.0079
1476 2 H 1 20.260015 13.980382 7.596534 1.0000 1.0079
1477 2 H 1 17.426726 18.806941 13.485390 1.0000 1.0079
1478 2 H 1 16.396301 20.049500 13.175374 1.0000 1.0079
1479 2 H 1 1.608570 16.331792 25.577078 1.0000 1.0079
1480 2 H 1 2.943771 16.615469 24.949826 1.0000 1.0079
1481 2 H 1 11.935570 2.152714 19.828056 1.0000 1.0079
1482 2 H 1 12.960548 1.770069 20.960678 1.0000 1.0079
1483 2 H 1 18.026458 10.173364 16.506173 1.0000 1.0079
1484 2 H 1 18.629911 10.045046 17.989289 1.0000 1.0079
1485 2 H 1 3.480989 22.656956 21.148702 1.0000 1.0079
1486 2 H 1 2.952035 22.052224 19.913560 1.0000 1.0079
1487 2 H 1 24.993148 12.718239 19.784091 1.0000 1.0079
1488 2 H 1 24.580300 11.994188 21.060784 1.0000 1.0079
1489 2 H 1 19.218623 18.693236 19.161290 1.0000 1.0079
1490 2 H 1 19.199851 20.102324 19.611685 1.0000 1.0079
1491 2 H 1 4.817720 20.149437 3.414408 1.0000 1.0079
1492 2 H 1 4.804765 18.577902 2.959535 1.0000 1.0079
1493 2 H 1 24.949873 19.206846 11.870748 1.0000 1.0079
1494 2 H 1 24.830116 20.689897 11.923579 1.0000 1.0079
1495 2 H 1 23.307506 18.937174 10.218413 1.0000 1.0079
1496 2 H 1 22.039881 19.234334 11.057409 1.0000 1.0079
1497 2 H 1 14.629588 1.157950 16.898729 1.0000 1.0079
1498 2 H 1 13.480262 0.509862 16.318512 1.0000 1.0079
1499 2 H 1 21.211963 22.888806 25.032631 1.0000 1.0079
1500 2 H 1 20.658088 22.994893 23.622204 1.0000 1.0079
1501 2 H 1 20.365095 13.267418 13.918834 1.0000 1.0079
1502 2 H 1 19.170454 14.345021 13.829015 1.0000 1.0079
1503 2 H 1 12.266967 12.818144 13.212754 1.0000 1.0079
1504 2 H 1 13.331193 12.359657 12.366621 1.0000 1.0079
1505 2 H 1 10.095590 22.854244 22.118583 1.0000 1.0079
1506 2 H 1 10.630269 22.462283 20.782914 1.0000 1.0079
1507 2 H 1 18.784995 15.882420 14.963373 1.0000 1.0079
1508 2 H 1 19.242168 17.299059 14.343549 1.0000 1.0079
1509 2 H 1 21.352736 24.702625 21.751587 1.0000 1.0079
1510 2 H 1 22.082120 23.787040 20.647150 1.0000 1.0079
1511 2 H 1 18.208667 20.050004 9.032468 1.0000 1.0079
1512 2 H 1 18.254982 21.527645 8.784257 1.0000 1.0079
1513 2 H 1 14.291490 19.366449 23.692695 1.0000 1.0079
1514 2 H 1 13.077197 20.068059 24.294947 1.0000 1.0079
1515 2 H 1 24.527740 22.880854 -0.598786 1.0000 1.0079
1516 2 H 1 24.213679 23.036197 0.826496 1.0000 1.0079
1517 2 H 1 21.893612 13.858892 16.095030 1.0000 1.0079
1518 2 H 1 21.792377 14.322456 17.610212 1.0000 1.0079
1519 2 H 1 21.956218 23.702714 14.739223 1.0000 1.0079
1520 2 H 1 22.676720 22.753131 13.789969 1.0000 1.0079
1521 2 H 1 22.049834 14.339602 2.189384 1.0000 1.0079
1522 2 H 1 21.759437 14.228326 0.648228 1.0000 1.0079
1523 2 H 1 23.772133 17.710852 14.062952 1.0000 1.0079
1524 2 H 1 23.150933 16.556913 13.194553 1.0000 1.0079
1525 2 H 1 1.316281 1.602590 16.159632 1.0000 1.0079
1526 2 H 1 2.755796 1.410857 15.801241 1.0000 1.0079
1527 2 H 1 16.452611 19.450839 15.697312 1.0000 1.0079
1528 2 H 1 15.461293 18.970524 16.702564 1.0000 1.0079
1529 2 H 1 24.530033 18.645282 21.870043 1.0000 1.0079
1530 2 H 1 23.440718 19.527826 21.211589 1.0000 1.0079
1531 2 H 1 0.413589 21.209118 19.550587 1.0000 1.0079
1532 2 H 1 0.376858 22.304025 20.677900 1.0000 1.0079
1533 2 H 1 14.663840 18.586096 10.403312 1.0000 1.0079
1534 2 H 1 15.018499 20.072672 10.892139 1.0000 1.0079
1535 2 H 1 23.989404 22.766250 16.480490 1.0000 1.0079
1536 2 H 1 24.283473 21.809530 17.619533 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 50
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: YES
PW_GRID| Cutoff [a.u.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -187 187 Points: 375
PW_GRID| Bounds 2 -187 187 Points: 375
PW_GRID| Bounds 3 -187 187 Points: 375
PW_GRID| Volume element (a.u.^3) 0.1967E-02 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 117710.7 126000 112125
PW_GRID| G-Rays 313.9 336 299
PW_GRID| Real Space Points 117710.7 126000 112125
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.1029E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 22494.9 72576 0
PW_GRID| G-Rays 104.1 336 0
PW_GRID| Real Space Points 22494.9 24192 19656
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 33.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -62 62 Points: 125
PW_GRID| Bounds 2 -62 62 Points: 125
PW_GRID| Bounds 3 -62 62 Points: 125
PW_GRID| Volume element (a.u.^3) 0.5310E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4359.7 42000 0
PW_GRID| G-Rays 34.9 336 0
PW_GRID| Real Space Points 4359.7 5000 3500
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 11.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.2779 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 833.1 23184 0
PW_GRID| G-Rays 11.6 322 0
PW_GRID| Real Space Points 833.1 1080 576
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -187 187 Points: 375
RS_GRID| Bounds 2 -187 187 Points: 375
RS_GRID| Bounds 3 -187 187 Points: 375
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 33
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 119.6 120 119
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 33
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 96.9 97 96
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 93.0 93 93
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 93.0 93 93
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -62 62 Points: 125
RS_GRID| Bounds 2 -62 62 Points: 125
RS_GRID| Bounds 3 -62 62 Points: 125
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.3400000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 4.5000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 12
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 7
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 1500
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 H2O-512-pos-1.xyz
MD_PAR| Velocities 1 H2O-512-vel-1.xyz
MD_PAR| Energies 1 H2O-512-1.ener
MD_PAR| Dump 1 H2O-512-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.11055796053E+09 6.18834567145E+09 6.32011521787E+09
ROT| x 0.186835862156 0.901833232124 0.389601311662
ROT| y 0.692372846309 0.160465307566 -0.703470487485
ROT| z 0.696930557736 -0.401182884112 0.594424167736
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 1536
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 0
DOF| Degrees of freedom 4608
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 302.228683
MD_VEL| COM velocity 0.0000090469 0.0000093343 -0.0000157285
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 11776
Number of independent orbital functions: 11776
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.697593 -15.582897230437
2 0.608007 -15.593277319154
3 0.944805E-02 -15.659770137235
4 0.226503E-02 -15.659783652361
5 0.160051E-02 -15.659784065443
6 0.127692E-02 -15.659784215186
7 0.291839E-06 -15.659784477438
Energy components [Hartree] Total Energy :: -15.659784477438
Band Energy :: -2.980625108520
Kinetic Energy :: 11.766743379334
Potential Energy :: -27.426527856772
Virial (-V/T) :: 2.330851194133
Core Energy :: -26.162820415671
XC Energy :: -3.158868538446
Coulomb Energy :: 13.661904476678
Total Pseudopotential Energy :: -37.964261309780
Local Pseudopotential Energy :: -39.243223835279
Nonlocal Pseudopotential Energy :: 1.278962525499
Confinement :: 0.346975147759
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.860201 -23.407252
1 1 4.000 -0.315056 -8.573107
Total Electron Density at R=0: 0.000095
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.250194E-02 -0.375454133505
2 0.568966E-04 -0.375455972423
3 0.827017E-09 -0.375455973375
Energy components [Hartree] Total Energy :: -0.375455973375
Band Energy :: -0.076516850896
Kinetic Energy :: 0.771422489739
Potential Energy :: -1.146878463113
Virial (-V/T) :: 1.486706024738
Core Energy :: -0.456286017180
XC Energy :: -0.314218908312
Coulomb Energy :: 0.395048952118
Total Pseudopotential Energy :: -1.238744778808
Local Pseudopotential Energy :: -1.238744778808
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.110362718896
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.076517 -2.082129
Total Electron Density at R=0: 0.425177
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
4096 4096.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1504
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 13325905595
HFX_MEM_INFO| Number of sph. ERI's calculated: 46723363264
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1634747141
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 8424
HFX_MEM_INFO| Whereof max-vals [MiB]: 7049
HFX_MEM_INFO| Total compression factor ERI's RAM: 1.48
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 288
HFX_MEM_INFO| Size of buffers [MiB]: 228
HFX_MEM_INFO| Number of periodic image cells considered: 7
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 2027
1 OT DIIS 0.15E+00 53.1 0.00626251 -8564.8254314047 -8.56E+03
2 OT DIIS 0.15E+00 17.0 0.00466650 -8683.8822596112 -1.19E+02
3 OT DIIS 0.15E+00 16.7 0.00389752 -8782.1503743592 -9.83E+01
4 OT DIIS 0.15E+00 16.7 0.00280155 -8828.4599777108 -4.63E+01
5 OT DIIS 0.15E+00 16.9 0.00202619 -8876.5562488036 -4.81E+01
6 OT DIIS 0.15E+00 16.7 0.00159716 -8903.8891191580 -2.73E+01
7 OT DIIS 0.15E+00 16.8 0.00117772 -8927.4023233506 -2.35E+01
8 OT DIIS 0.15E+00 16.9 0.00092527 -8939.6839617376 -1.23E+01
9 OT DIIS 0.15E+00 16.9 0.00068806 -8949.5615388277 -9.88E+00
10 OT DIIS 0.15E+00 17.0 0.00063547 -8952.3147890187 -2.75E+00
11 OT DIIS 0.15E+00 16.9 0.00049356 -8956.5786846376 -4.26E+00
12 OT DIIS 0.15E+00 16.8 0.00039402 -8959.0261522051 -2.45E+00
13 OT DIIS 0.15E+00 16.8 0.00033163 -8960.9885454083 -1.96E+00
14 OT DIIS 0.15E+00 16.7 0.00025896 -8962.2080771253 -1.22E+00
15 OT DIIS 0.15E+00 16.7 0.00021394 -8963.1240164788 -9.16E-01
16 OT DIIS 0.15E+00 16.9 0.00016136 -8963.7548029906 -6.31E-01
17 OT DIIS 0.15E+00 16.8 0.00013524 -8964.1050649015 -3.50E-01
18 OT DIIS 0.15E+00 16.9 0.00010351 -8964.3720057956 -2.67E-01
19 OT DIIS 0.15E+00 16.8 0.00009066 -8964.4348451503 -6.28E-02
20 OT DIIS 0.15E+00 16.9 0.00007504 -8964.5248086489 -9.00E-02
21 OT DIIS 0.15E+00 16.8 0.00007252 -8964.6075146529 -8.27E-02
22 OT DIIS 0.15E+00 17.0 0.00006835 -8964.6279209299 -2.04E-02
23 OT SD 0.15E+00 17.0 0.00006914 -8964.6336674444 -5.75E-03
24 OT SD 0.15E+00 16.9 0.00007055 -8964.6511198588 -1.75E-02
25 OT SD 0.15E+00 17.0 0.00007239 -8964.6693494324 -1.82E-02
26 OT SD 0.15E+00 16.9 0.00007450 -8964.6885727373 -1.92E-02
27 OT SD 0.15E+00 16.9 0.00007678 -8964.7089514821 -2.04E-02
28 OT SD 0.15E+00 16.9 0.00007917 -8964.7306075716 -2.17E-02
29 OT DIIS 0.15E+00 16.8 0.00008157 -8964.7536237637 -2.30E-02
30 OT SD 0.15E+00 16.9 0.00012053 -8964.7366582291 1.70E-02
31 OT SD 0.15E+00 16.9 0.00010853 -8964.7858724660 -4.92E-02
32 OT SD 0.15E+00 16.9 0.00010404 -8964.8273768854 -4.15E-02
33 OT SD 0.15E+00 17.0 0.00010214 -8964.8660644424 -3.87E-02
34 OT DIIS 0.15E+00 16.9 0.00010129 -8964.9035928592 -3.75E-02
35 OT SD 0.15E+00 16.9 0.00020229 -8964.8014169603 1.02E-01
36 OT SD 0.15E+00 17.0 0.00016781 -8964.9352439233 -1.34E-01
37 OT SD 0.15E+00 16.8 0.00014497 -8965.0296359214 -9.44E-02
38 OT SD 0.15E+00 16.9 0.00012863 -8965.1010312605 -7.14E-02
39 OT SD 0.15E+00 16.9 0.00011681 -8965.1579327959 -5.69E-02
40 OT DIIS 0.15E+00 17.0 0.00010786 -8965.2052909818 -4.74E-02
41 OT DIIS 0.15E+00 16.9 0.00012104 -8965.1726192437 3.27E-02
42 OT DIIS 0.15E+00 16.9 0.00005441 -8965.5317625124 -3.59E-01
43 OT DIIS 0.15E+00 16.9 0.00009377 -8965.4561739708 7.56E-02
44 OT SD 0.15E+00 16.8 0.00002709 -8965.5634292877 -1.07E-01
45 OT DIIS 0.15E+00 16.9 0.00002401 -8965.5659025679 -2.47E-03
46 OT SD 0.15E+00 16.8 0.00003742 -8965.5671497418 -1.25E-03
47 OT SD 0.15E+00 16.9 0.00002543 -8965.5712802400 -4.13E-03
48 OT DIIS 0.15E+00 16.9 0.00002132 -8965.5733969246 -2.12E-03
49 OT DIIS 0.15E+00 16.8 0.00001523 -8965.5829636078 -9.57E-03
50 OT DIIS 0.15E+00 17.0 0.00001690 -8965.5862887451 -3.33E-03
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: -4095.9999999979 0.0000000021
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000021
Total charge density g-space grids: 0.0000000021
Overlap energy of the core charge distribution: 0.00006580234383
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.99222587680742
Hartree energy: 9154.36980388075608
Exchange-correlation energy: -1649.81989706875629
Hartree-Fock Exchange energy: -692.98748295520204
Dispersion energy: -1.75434155766394
Total energy: -8965.58628874508577
outer SCF iter = 1 RMS gradient = 0.17E-04 energy = -8965.5862887451
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 34.9 0.00005712 -8965.5889519357 -2.66E-03
2 OT DIIS 0.15E+00 16.6 0.00004051 -8965.5989214299 -9.97E-03
3 OT DIIS 0.15E+00 16.6 0.00002058 -8965.6092606930 -1.03E-02
4 OT DIIS 0.15E+00 16.7 0.00001052 -8965.6128017801 -3.54E-03
5 OT DIIS 0.15E+00 16.5 0.00000477 -8965.6138327151 -1.03E-03
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -4095.9999999981 0.0000000019
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000019
Total charge density g-space grids: 0.0000000019
Overlap energy of the core charge distribution: 0.00006580234383
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.97229375555526
Hartree energy: 9154.38054058004127
Exchange-correlation energy: -1649.82623992147637
Hartree-Fock Exchange energy: -692.99948865057104
Dispersion energy: -1.75434155766394
Total energy: -8965.61383271514205
outer SCF iter = 2 RMS gradient = 0.48E-05 energy = -8965.6138327151
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 34.3 0.00000223 -8965.6140127867 -1.80E-04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4095.9999999982 0.0000000018
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000018
Total charge density g-space grids: 0.0000000018
Overlap energy of the core charge distribution: 0.00006580234383
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.97560174257433
Hartree energy: 9154.37805395323448
Exchange-correlation energy: -1649.82683747538294
Hartree-Fock Exchange energy: -692.99989252841510
Dispersion energy: -1.75434155766394
Total energy: -8965.61401278668018
outer SCF iter = 3 RMS gradient = 0.22E-05 energy = -8965.6140127867
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 52.2 0.00000174 -8965.6140287083 -1.59E-05
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4095.9999999982 0.0000000018
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000018
Total charge density g-space grids: 0.0000000018
Overlap energy of the core charge distribution: 0.00006580234383
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.97620258992174
Hartree energy: 9154.37763752628416
Exchange-correlation energy: -1649.82696148616787
Hartree-Fock Exchange energy: -692.99996885962366
Dispersion energy: -1.75434155766394
Total energy: -8965.61402870827624
outer SCF iter = 4 RMS gradient = 0.17E-05 energy = -8965.6140287083
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 70.0 0.00000141 -8965.6140386437 -9.94E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4095.9999999982 0.0000000018
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000018
Total charge density g-space grids: 0.0000000018
Overlap energy of the core charge distribution: 0.00006580234383
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.97659246892636
Hartree energy: 9154.37737253164960
Exchange-correlation energy: -1649.82704453963765
Hartree-Fock Exchange energy: -693.00002062592762
Dispersion energy: -1.75434155766394
Total energy: -8965.61403864368003
outer SCF iter = 5 RMS gradient = 0.14E-05 energy = -8965.6140386437
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 87.9 0.00000116 -8965.6140452171 -6.57E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4095.9999999982 0.0000000018
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000018
Total charge density g-space grids: 0.0000000018
Overlap energy of the core charge distribution: 0.00006580234383
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.97691845246845
Hartree energy: 9154.37715180093437
Exchange-correlation energy: -1649.82711401118604
Hartree-Fock Exchange energy: -693.00006298062442
Dispersion energy: -1.75434155766394
Total energy: -8965.61404521709846
outer SCF iter = 6 RMS gradient = 0.12E-05 energy = -8965.6140452171
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 105.7 0.00000097 -8965.6140497157 -4.50E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4095.9999999982 0.0000000018
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000018
Total charge density g-space grids: 0.0000000018
Overlap energy of the core charge distribution: 0.00006580234383
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.97720521897645
Hartree energy: 9154.37695802632516
Exchange-correlation energy: -1649.82717504840321
Hartree-Fock Exchange energy: -693.00009943392843
Dispersion energy: -1.75434155766394
Total energy: -8965.61404971572119
outer SCF iter = 7 RMS gradient = 0.97E-06 energy = -8965.6140497157
outer SCF loop converged in 7 iterations or 60 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 O 1 6.309763 -0.309763
2 O 1 6.313563 -0.313563
3 O 1 6.252989 -0.252989
4 O 1 6.234787 -0.234787
5 O 1 6.282199 -0.282199
6 O 1 6.259450 -0.259450
7 O 1 6.279667 -0.279667
8 O 1 6.304526 -0.304526
9 O 1 6.335251 -0.335251
10 O 1 6.307392 -0.307392
11 O 1 6.242004 -0.242004
12 O 1 6.304056 -0.304056
13 O 1 6.274070 -0.274070
14 O 1 6.304300 -0.304300
15 O 1 6.270606 -0.270606
16 O 1 6.245924 -0.245924
17 O 1 6.214402 -0.214402
18 O 1 6.298739 -0.298739
19 O 1 6.317578 -0.317578
20 O 1 6.274466 -0.274466
21 O 1 6.269662 -0.269662
22 O 1 6.285243 -0.285243
23 O 1 6.311399 -0.311399
24 O 1 6.271239 -0.271239
25 O 1 6.313861 -0.313861
26 O 1 6.290598 -0.290598
27 O 1 6.302971 -0.302971
28 O 1 6.310843 -0.310843
29 O 1 6.259254 -0.259254
30 O 1 6.279426 -0.279426
31 O 1 6.260798 -0.260798
32 O 1 6.333663 -0.333663
33 O 1 6.237281 -0.237281
34 O 1 6.277749 -0.277749
35 O 1 6.262742 -0.262742
36 O 1 6.277225 -0.277225
37 O 1 6.299724 -0.299724
38 O 1 6.293526 -0.293526
39 O 1 6.234332 -0.234332
40 O 1 6.281788 -0.281788
41 O 1 6.329484 -0.329484
42 O 1 6.306325 -0.306325
43 O 1 6.293368 -0.293368
44 O 1 6.277603 -0.277603
45 O 1 6.291809 -0.291809
46 O 1 6.302455 -0.302455
47 O 1 6.285973 -0.285973
48 O 1 6.210512 -0.210512
49 O 1 6.260224 -0.260224
50 O 1 6.294833 -0.294833
51 O 1 6.270421 -0.270421
52 O 1 6.277660 -0.277660
53 O 1 6.277839 -0.277839
54 O 1 6.241799 -0.241799
55 O 1 6.294017 -0.294017
56 O 1 6.269032 -0.269032
57 O 1 6.260755 -0.260755
58 O 1 6.256752 -0.256752
59 O 1 6.291969 -0.291969
60 O 1 6.232422 -0.232422
61 O 1 6.298319 -0.298319
62 O 1 6.338635 -0.338635
63 O 1 6.251300 -0.251300
64 O 1 6.245997 -0.245997
65 O 1 6.303246 -0.303246
66 O 1 6.294267 -0.294267
67 O 1 6.314962 -0.314962
68 O 1 6.304866 -0.304866
69 O 1 6.419053 -0.419053
70 O 1 6.256471 -0.256471
71 O 1 6.310661 -0.310661
72 O 1 6.308746 -0.308746
73 O 1 6.256629 -0.256629
74 O 1 6.289684 -0.289684
75 O 1 6.300783 -0.300783
76 O 1 6.268774 -0.268774
77 O 1 6.336348 -0.336348
78 O 1 6.276976 -0.276976
79 O 1 6.251578 -0.251578
80 O 1 6.301429 -0.301429
81 O 1 6.234467 -0.234467
82 O 1 6.294560 -0.294560
83 O 1 6.327081 -0.327081
84 O 1 6.338257 -0.338257
85 O 1 6.258262 -0.258262
86 O 1 6.318294 -0.318294
87 O 1 6.322909 -0.322909
88 O 1 6.278808 -0.278808
89 O 1 6.231096 -0.231096
90 O 1 6.259251 -0.259251
91 O 1 6.292195 -0.292195
92 O 1 6.276761 -0.276761
93 O 1 6.244168 -0.244168
94 O 1 6.306126 -0.306126
95 O 1 6.239579 -0.239579
96 O 1 6.263881 -0.263881
97 O 1 6.275513 -0.275513
98 O 1 6.280326 -0.280326
99 O 1 6.310063 -0.310063
100 O 1 6.309555 -0.309555
101 O 1 6.270340 -0.270340
102 O 1 6.285619 -0.285619
103 O 1 6.276053 -0.276053
104 O 1 6.297762 -0.297762
105 O 1 6.303169 -0.303169
106 O 1 6.290925 -0.290925
107 O 1 6.312712 -0.312712
108 O 1 6.260649 -0.260649
109 O 1 6.246852 -0.246852
110 O 1 6.242815 -0.242815
111 O 1 6.235046 -0.235046
112 O 1 6.280994 -0.280994
113 O 1 6.228338 -0.228338
114 O 1 6.361305 -0.361305
115 O 1 6.344530 -0.344530
116 O 1 6.350106 -0.350106
117 O 1 6.261688 -0.261688
118 O 1 6.268301 -0.268301
119 O 1 6.301865 -0.301865
120 O 1 6.300446 -0.300446
121 O 1 6.277066 -0.277066
122 O 1 6.258511 -0.258511
123 O 1 6.275732 -0.275732
124 O 1 6.349512 -0.349512
125 O 1 6.255411 -0.255411
126 O 1 6.271845 -0.271845
127 O 1 6.299181 -0.299181
128 O 1 6.279971 -0.279971
129 O 1 6.254701 -0.254701
130 O 1 6.238848 -0.238848
131 O 1 6.263297 -0.263297
132 O 1 6.257910 -0.257910
133 O 1 6.287111 -0.287111
134 O 1 6.287227 -0.287227
135 O 1 6.279159 -0.279159
136 O 1 6.296403 -0.296403
137 O 1 6.272486 -0.272486
138 O 1 6.270008 -0.270008
139 O 1 6.273902 -0.273902
140 O 1 6.282149 -0.282149
141 O 1 6.328404 -0.328404
142 O 1 6.269386 -0.269386
143 O 1 6.291873 -0.291873
144 O 1 6.297494 -0.297494
145 O 1 6.302306 -0.302306
146 O 1 6.369257 -0.369257
147 O 1 6.337250 -0.337250
148 O 1 6.293951 -0.293951
149 O 1 6.295125 -0.295125
150 O 1 6.265342 -0.265342
151 O 1 6.329946 -0.329946
152 O 1 6.285359 -0.285359
153 O 1 6.279185 -0.279185
154 O 1 6.272820 -0.272820
155 O 1 6.221909 -0.221909
156 O 1 6.295931 -0.295931
157 O 1 6.306450 -0.306450
158 O 1 6.306869 -0.306869
159 O 1 6.314403 -0.314403
160 O 1 6.256972 -0.256972
161 O 1 6.225825 -0.225825
162 O 1 6.310374 -0.310374
163 O 1 6.267300 -0.267300
164 O 1 6.217933 -0.217933
165 O 1 6.285302 -0.285302
166 O 1 6.305384 -0.305384
167 O 1 6.293980 -0.293980
168 O 1 6.268567 -0.268567
169 O 1 6.287159 -0.287159
170 O 1 6.284360 -0.284360
171 O 1 6.342573 -0.342573
172 O 1 6.288387 -0.288387
173 O 1 6.303840 -0.303840
174 O 1 6.348126 -0.348126
175 O 1 6.240084 -0.240084
176 O 1 6.345958 -0.345958
177 O 1 6.339053 -0.339053
178 O 1 6.307009 -0.307009
179 O 1 6.326838 -0.326838
180 O 1 6.312551 -0.312551
181 O 1 6.341074 -0.341074
182 O 1 6.278859 -0.278859
183 O 1 6.226539 -0.226539
184 O 1 6.298560 -0.298560
185 O 1 6.317240 -0.317240
186 O 1 6.298155 -0.298155
187 O 1 6.261949 -0.261949
188 O 1 6.266135 -0.266135
189 O 1 6.288315 -0.288315
190 O 1 6.301584 -0.301584
191 O 1 6.235347 -0.235347
192 O 1 6.318476 -0.318476
193 O 1 6.258148 -0.258148
194 O 1 6.271467 -0.271467
195 O 1 6.264337 -0.264337
196 O 1 6.271304 -0.271304
197 O 1 6.236765 -0.236765
198 O 1 6.266824 -0.266824
199 O 1 6.297053 -0.297053
200 O 1 6.379305 -0.379305
201 O 1 6.264169 -0.264169
202 O 1 6.264742 -0.264742
203 O 1 6.349730 -0.349730
204 O 1 6.253548 -0.253548
205 O 1 6.245800 -0.245800
206 O 1 6.276919 -0.276919
207 O 1 6.247404 -0.247404
208 O 1 6.244920 -0.244920
209 O 1 6.288428 -0.288428
210 O 1 6.303243 -0.303243
211 O 1 6.287797 -0.287797
212 O 1 6.313125 -0.313125
213 O 1 6.253958 -0.253958
214 O 1 6.268522 -0.268522
215 O 1 6.276743 -0.276743
216 O 1 6.301657 -0.301657
217 O 1 6.292029 -0.292029
218 O 1 6.290544 -0.290544
219 O 1 6.216647 -0.216647
220 O 1 6.301430 -0.301430
221 O 1 6.280339 -0.280339
222 O 1 6.283393 -0.283393
223 O 1 6.281611 -0.281611
224 O 1 6.303019 -0.303019
225 O 1 6.289848 -0.289848
226 O 1 6.280496 -0.280496
227 O 1 6.345830 -0.345830
228 O 1 6.291193 -0.291193
229 O 1 6.283593 -0.283593
230 O 1 6.274524 -0.274524
231 O 1 6.283592 -0.283592
232 O 1 6.219790 -0.219790
233 O 1 6.282237 -0.282237
234 O 1 6.257714 -0.257714
235 O 1 6.333450 -0.333450
236 O 1 6.252129 -0.252129
237 O 1 6.267434 -0.267434
238 O 1 6.302854 -0.302854
239 O 1 6.269214 -0.269214
240 O 1 6.271458 -0.271458
241 O 1 6.342628 -0.342628
242 O 1 6.321432 -0.321432
243 O 1 6.261851 -0.261851
244 O 1 6.265497 -0.265497
245 O 1 6.294174 -0.294174
246 O 1 6.333402 -0.333402
247 O 1 6.224344 -0.224344
248 O 1 6.326242 -0.326242
249 O 1 6.373713 -0.373713
250 O 1 6.303202 -0.303202
251 O 1 6.264787 -0.264787
252 O 1 6.241832 -0.241832
253 O 1 6.310366 -0.310366
254 O 1 6.281793 -0.281793
255 O 1 6.334457 -0.334457
256 O 1 6.286912 -0.286912
257 O 1 6.276023 -0.276023
258 O 1 6.318945 -0.318945
259 O 1 6.302140 -0.302140
260 O 1 6.265959 -0.265959
261 O 1 6.250243 -0.250243
262 O 1 6.301113 -0.301113
263 O 1 6.302909 -0.302909
264 O 1 6.281454 -0.281454
265 O 1 6.247901 -0.247901
266 O 1 6.287385 -0.287385
267 O 1 6.291933 -0.291933
268 O 1 6.298173 -0.298173
269 O 1 6.274497 -0.274497
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819 H 2 0.846332 0.153668
820 H 2 0.866946 0.133054
821 H 2 0.870148 0.129852
822 H 2 0.861744 0.138256
823 H 2 0.880041 0.119959
824 H 2 0.864829 0.135171
825 H 2 0.871673 0.128327
826 H 2 0.843098 0.156902
827 H 2 0.850680 0.149320
828 H 2 0.873395 0.126605
829 H 2 0.835442 0.164558
830 H 2 0.854918 0.145082
831 H 2 0.875446 0.124554
832 H 2 0.884412 0.115588
833 H 2 0.881099 0.118901
834 H 2 0.875126 0.124874
835 H 2 0.841714 0.158286
836 H 2 0.860751 0.139249
837 H 2 0.864146 0.135854
838 H 2 0.870750 0.129250
839 H 2 0.895826 0.104174
840 H 2 0.875806 0.124194
841 H 2 0.853395 0.146605
842 H 2 0.830851 0.169149
843 H 2 0.860870 0.139130
844 H 2 0.850359 0.149641
845 H 2 0.837302 0.162698
846 H 2 0.844022 0.155978
847 H 2 0.897383 0.102617
848 H 2 0.858201 0.141799
849 H 2 0.832348 0.167652
850 H 2 0.851945 0.148055
851 H 2 0.858005 0.141995
852 H 2 0.837492 0.162508
853 H 2 0.830704 0.169296
854 H 2 0.852945 0.147055
855 H 2 0.865003 0.134997
856 H 2 0.844951 0.155049
857 H 2 0.879521 0.120479
858 H 2 0.823597 0.176403
859 H 2 0.847794 0.152206
860 H 2 0.857654 0.142346
861 H 2 0.846417 0.153583
862 H 2 0.839787 0.160213
863 H 2 0.864010 0.135990
864 H 2 0.812407 0.187593
865 H 2 0.845345 0.154655
866 H 2 0.866933 0.133067
867 H 2 0.869817 0.130183
868 H 2 0.856840 0.143160
869 H 2 0.843337 0.156663
870 H 2 0.863469 0.136531
871 H 2 0.840290 0.159710
872 H 2 0.837737 0.162263
873 H 2 0.862345 0.137655
874 H 2 0.863205 0.136795
875 H 2 0.852156 0.147844
876 H 2 0.877730 0.122270
877 H 2 0.884367 0.115633
878 H 2 0.877778 0.122222
879 H 2 0.846937 0.153063
880 H 2 0.843402 0.156598
881 H 2 0.862295 0.137705
882 H 2 0.855840 0.144160
883 H 2 0.856847 0.143153
884 H 2 0.842355 0.157645
885 H 2 0.860006 0.139994
886 H 2 0.834384 0.165616
887 H 2 0.865705 0.134295
888 H 2 0.868295 0.131705
889 H 2 0.867606 0.132394
890 H 2 0.830816 0.169184
891 H 2 0.872060 0.127940
892 H 2 0.830181 0.169819
893 H 2 0.863596 0.136404
894 H 2 0.888058 0.111942
895 H 2 0.858511 0.141489
896 H 2 0.865389 0.134611
897 H 2 0.863017 0.136983
898 H 2 0.880682 0.119318
899 H 2 0.885277 0.114723
900 H 2 0.857217 0.142783
901 H 2 0.891893 0.108107
902 H 2 0.855816 0.144184
903 H 2 0.852300 0.147700
904 H 2 0.853545 0.146455
905 H 2 0.891378 0.108622
906 H 2 0.856545 0.143455
907 H 2 0.844917 0.155083
908 H 2 0.849540 0.150460
909 H 2 0.866082 0.133918
910 H 2 0.846793 0.153207
911 H 2 0.831778 0.168222
912 H 2 0.852418 0.147582
913 H 2 0.859803 0.140197
914 H 2 0.867449 0.132551
915 H 2 0.881311 0.118689
916 H 2 0.855691 0.144309
917 H 2 0.839267 0.160733
918 H 2 0.828353 0.171647
919 H 2 0.874034 0.125966
920 H 2 0.865523 0.134477
921 H 2 0.850663 0.149337
922 H 2 0.851696 0.148304
923 H 2 0.842127 0.157873
924 H 2 0.843325 0.156675
925 H 2 0.874399 0.125601
926 H 2 0.874229 0.125771
927 H 2 0.864434 0.135566
928 H 2 0.877300 0.122700
929 H 2 0.852538 0.147462
930 H 2 0.865264 0.134736
931 H 2 0.835968 0.164032
932 H 2 0.852088 0.147912
933 H 2 0.852645 0.147355
934 H 2 0.858821 0.141179
935 H 2 0.862818 0.137182
936 H 2 0.871117 0.128883
937 H 2 0.858316 0.141684
938 H 2 0.870888 0.129112
939 H 2 0.836122 0.163878
940 H 2 0.879434 0.120566
941 H 2 0.854794 0.145206
942 H 2 0.845179 0.154821
943 H 2 0.845959 0.154041
944 H 2 0.831808 0.168192
945 H 2 0.893375 0.106625
946 H 2 0.848871 0.151129
947 H 2 0.850870 0.149130
948 H 2 0.858076 0.141924
949 H 2 0.890421 0.109579
950 H 2 0.862135 0.137865
951 H 2 0.846811 0.153189
952 H 2 0.852928 0.147072
953 H 2 0.856071 0.143929
954 H 2 0.853756 0.146244
955 H 2 0.834636 0.165364
956 H 2 0.831671 0.168329
957 H 2 0.863600 0.136400
958 H 2 0.860045 0.139955
959 H 2 0.851943 0.148057
960 H 2 0.858271 0.141729
961 H 2 0.852140 0.147860
962 H 2 0.879348 0.120652
963 H 2 0.867092 0.132908
964 H 2 0.858721 0.141279
965 H 2 0.867150 0.132850
966 H 2 0.845961 0.154039
967 H 2 0.861713 0.138287
968 H 2 0.860808 0.139192
969 H 2 0.840898 0.159102
970 H 2 0.879441 0.120559
971 H 2 0.831183 0.168817
972 H 2 0.863491 0.136509
973 H 2 0.870757 0.129243
974 H 2 0.843892 0.156108
975 H 2 0.860050 0.139950
976 H 2 0.875510 0.124490
977 H 2 0.849279 0.150721
978 H 2 0.846028 0.153972
979 H 2 0.885886 0.114114
980 H 2 0.867154 0.132846
981 H 2 0.850211 0.149789
982 H 2 0.822215 0.177785
983 H 2 0.840220 0.159780
984 H 2 0.869145 0.130855
985 H 2 0.845899 0.154101
986 H 2 0.865781 0.134219
987 H 2 0.853570 0.146430
988 H 2 0.842953 0.157047
989 H 2 0.890788 0.109212
990 H 2 0.872446 0.127554
991 H 2 0.835315 0.164685
992 H 2 0.882286 0.117714
993 H 2 0.836327 0.163673
994 H 2 0.861908 0.138092
995 H 2 0.843849 0.156151
996 H 2 0.850754 0.149246
997 H 2 0.866350 0.133650
998 H 2 0.877124 0.122876
999 H 2 0.880540 0.119460
1000 H 2 0.847810 0.152190
1001 H 2 0.859004 0.140996
1002 H 2 0.855468 0.144532
1003 H 2 0.843801 0.156199
1004 H 2 0.851128 0.148872
1005 H 2 0.876970 0.123030
1006 H 2 0.863540 0.136460
1007 H 2 0.856147 0.143853
1008 H 2 0.826268 0.173732
1009 H 2 0.845631 0.154369
1010 H 2 0.856873 0.143127
1011 H 2 0.853559 0.146441
1012 H 2 0.866938 0.133062
1013 H 2 0.842819 0.157181
1014 H 2 0.854809 0.145191
1015 H 2 0.890519 0.109481
1016 H 2 0.872836 0.127164
1017 H 2 0.849451 0.150549
1018 H 2 0.846741 0.153259
1019 H 2 0.876029 0.123971
1020 H 2 0.854706 0.145294
1021 H 2 0.858436 0.141564
1022 H 2 0.837445 0.162555
1023 H 2 0.837767 0.162233
1024 H 2 0.868327 0.131673
1025 H 2 0.848787 0.151213
1026 H 2 0.868120 0.131880
1027 H 2 0.853402 0.146598
1028 H 2 0.829203 0.170797
1029 H 2 0.855944 0.144056
1030 H 2 0.853460 0.146540
1031 H 2 0.858711 0.141289
1032 H 2 0.858502 0.141498
1033 H 2 0.857540 0.142460
1034 H 2 0.868371 0.131629
1035 H 2 0.862716 0.137284
1036 H 2 0.852916 0.147084
1037 H 2 0.845557 0.154443
1038 H 2 0.858574 0.141426
1039 H 2 0.872022 0.127978
1040 H 2 0.844025 0.155975
1041 H 2 0.867179 0.132821
1042 H 2 0.874428 0.125572
1043 H 2 0.833962 0.166038
1044 H 2 0.861339 0.138661
1045 H 2 0.871237 0.128763
1046 H 2 0.879584 0.120416
1047 H 2 0.861604 0.138396
1048 H 2 0.871780 0.128220
1049 H 2 0.862848 0.137152
1050 H 2 0.873699 0.126301
1051 H 2 0.844836 0.155164
1052 H 2 0.871347 0.128653
1053 H 2 0.855800 0.144200
1054 H 2 0.869519 0.130481
1055 H 2 0.866943 0.133057
1056 H 2 0.850890 0.149110
1057 H 2 0.839855 0.160145
1058 H 2 0.840816 0.159184
1059 H 2 0.870055 0.129945
1060 H 2 0.869247 0.130753
1061 H 2 0.863113 0.136887
1062 H 2 0.870164 0.129836
1063 H 2 0.850418 0.149582
1064 H 2 0.876413 0.123587
1065 H 2 0.869107 0.130893
1066 H 2 0.886830 0.113170
1067 H 2 0.847777 0.152223
1068 H 2 0.888092 0.111908
1069 H 2 0.876795 0.123205
1070 H 2 0.869774 0.130226
1071 H 2 0.852573 0.147427
1072 H 2 0.866238 0.133762
1073 H 2 0.831472 0.168528
1074 H 2 0.808534 0.191466
1075 H 2 0.841814 0.158186
1076 H 2 0.846574 0.153426
1077 H 2 0.869906 0.130094
1078 H 2 0.873361 0.126639
1079 H 2 0.862125 0.137875
1080 H 2 0.875995 0.124005
1081 H 2 0.882687 0.117313
1082 H 2 0.871050 0.128950
1083 H 2 0.869258 0.130742
1084 H 2 0.887591 0.112409
1085 H 2 0.868805 0.131195
1086 H 2 0.878758 0.121242
1087 H 2 0.871071 0.128929
1088 H 2 0.840665 0.159335
1089 H 2 0.873006 0.126994
1090 H 2 0.879610 0.120390
1091 H 2 0.844222 0.155778
1092 H 2 0.862377 0.137623
1093 H 2 0.877590 0.122410
1094 H 2 0.843884 0.156116
1095 H 2 0.887933 0.112067
1096 H 2 0.866808 0.133192
1097 H 2 0.844430 0.155570
1098 H 2 0.849391 0.150609
1099 H 2 0.833590 0.166410
1100 H 2 0.860003 0.139997
1101 H 2 0.856668 0.143332
1102 H 2 0.869338 0.130662
1103 H 2 0.836061 0.163939
1104 H 2 0.831832 0.168168
1105 H 2 0.883058 0.116942
1106 H 2 0.880612 0.119388
1107 H 2 0.843238 0.156762
1108 H 2 0.845015 0.154985
1109 H 2 0.865489 0.134511
1110 H 2 0.865942 0.134058
1111 H 2 0.851232 0.148768
1112 H 2 0.851977 0.148023
1113 H 2 0.850012 0.149988
1114 H 2 0.856401 0.143599
1115 H 2 0.883329 0.116671
1116 H 2 0.869472 0.130528
1117 H 2 0.863673 0.136327
1118 H 2 0.871887 0.128113
1119 H 2 0.869108 0.130892
1120 H 2 0.855777 0.144223
1121 H 2 0.857535 0.142465
1122 H 2 0.849676 0.150324
1123 H 2 0.834478 0.165522
1124 H 2 0.851846 0.148154
1125 H 2 0.857289 0.142711
1126 H 2 0.874293 0.125707
1127 H 2 0.858251 0.141749
1128 H 2 0.852447 0.147553
1129 H 2 0.852864 0.147136
1130 H 2 0.857231 0.142769
1131 H 2 0.864944 0.135056
1132 H 2 0.845907 0.154093
1133 H 2 0.841325 0.158675
1134 H 2 0.890288 0.109712
1135 H 2 0.867528 0.132472
1136 H 2 0.839640 0.160360
1137 H 2 0.860525 0.139475
1138 H 2 0.857769 0.142231
1139 H 2 0.867071 0.132929
1140 H 2 0.871909 0.128091
1141 H 2 0.868497 0.131503
1142 H 2 0.843752 0.156248
1143 H 2 0.888467 0.111533
1144 H 2 0.873637 0.126363
1145 H 2 0.826064 0.173936
1146 H 2 0.854418 0.145582
1147 H 2 0.846134 0.153866
1148 H 2 0.824494 0.175506
1149 H 2 0.847850 0.152150
1150 H 2 0.859582 0.140418
1151 H 2 0.839851 0.160149
1152 H 2 0.863356 0.136644
1153 H 2 0.868175 0.131825
1154 H 2 0.848619 0.151381
1155 H 2 0.872822 0.127178
1156 H 2 0.852909 0.147091
1157 H 2 0.840530 0.159470
1158 H 2 0.846249 0.153751
1159 H 2 0.849921 0.150079
1160 H 2 0.873008 0.126992
1161 H 2 0.876269 0.123731
1162 H 2 0.870990 0.129010
1163 H 2 0.853786 0.146214
1164 H 2 0.848326 0.151674
1165 H 2 0.854402 0.145598
1166 H 2 0.857294 0.142706
1167 H 2 0.866629 0.133371
1168 H 2 0.832153 0.167847
1169 H 2 0.845109 0.154891
1170 H 2 0.874101 0.125899
1171 H 2 0.854645 0.145355
1172 H 2 0.840151 0.159849
1173 H 2 0.840549 0.159451
1174 H 2 0.867300 0.132700
1175 H 2 0.872626 0.127374
1176 H 2 0.866368 0.133632
1177 H 2 0.877673 0.122327
1178 H 2 0.845339 0.154661
1179 H 2 0.863051 0.136949
1180 H 2 0.852030 0.147970
1181 H 2 0.856979 0.143021
1182 H 2 0.844878 0.155122
1183 H 2 0.839672 0.160328
1184 H 2 0.862188 0.137812
1185 H 2 0.827854 0.172146
1186 H 2 0.855517 0.144483
1187 H 2 0.863385 0.136615
1188 H 2 0.869122 0.130878
1189 H 2 0.840761 0.159239
1190 H 2 0.806772 0.193228
1191 H 2 0.882365 0.117635
1192 H 2 0.872599 0.127401
1193 H 2 0.858744 0.141256
1194 H 2 0.848015 0.151985
1195 H 2 0.873553 0.126447
1196 H 2 0.860698 0.139302
1197 H 2 0.859679 0.140321
1198 H 2 0.865799 0.134201
1199 H 2 0.847529 0.152471
1200 H 2 0.879107 0.120893
1201 H 2 0.848172 0.151828
1202 H 2 0.848807 0.151193
1203 H 2 0.876677 0.123323
1204 H 2 0.869116 0.130884
1205 H 2 0.877505 0.122495
1206 H 2 0.855893 0.144107
1207 H 2 0.857343 0.142657
1208 H 2 0.855482 0.144518
1209 H 2 0.851536 0.148464
1210 H 2 0.857802 0.142198
1211 H 2 0.842633 0.157367
1212 H 2 0.840002 0.159998
1213 H 2 0.873284 0.126716
1214 H 2 0.840042 0.159958
1215 H 2 0.839606 0.160394
1216 H 2 0.857079 0.142921
1217 H 2 0.850815 0.149185
1218 H 2 0.858097 0.141903
1219 H 2 0.868329 0.131671
1220 H 2 0.867946 0.132054
1221 H 2 0.886657 0.113343
1222 H 2 0.899264 0.100736
1223 H 2 0.855687 0.144313
1224 H 2 0.878125 0.121875
1225 H 2 0.903976 0.096024
1226 H 2 0.870958 0.129042
1227 H 2 0.855016 0.144984
1228 H 2 0.842441 0.157559
1229 H 2 0.829762 0.170238
1230 H 2 0.895873 0.104127
1231 H 2 0.867926 0.132074
1232 H 2 0.870868 0.129132
1233 H 2 0.851032 0.148968
1234 H 2 0.880813 0.119187
1235 H 2 0.870871 0.129129
1236 H 2 0.856322 0.143678
1237 H 2 0.837608 0.162392
1238 H 2 0.876059 0.123941
1239 H 2 0.864601 0.135399
1240 H 2 0.859081 0.140919
1241 H 2 0.849900 0.150100
1242 H 2 0.847483 0.152517
1243 H 2 0.855433 0.144567
1244 H 2 0.837489 0.162511
1245 H 2 0.858721 0.141279
1246 H 2 0.840942 0.159058
1247 H 2 0.858897 0.141103
1248 H 2 0.851979 0.148021
1249 H 2 0.868906 0.131094
1250 H 2 0.887574 0.112426
1251 H 2 0.878061 0.121939
1252 H 2 0.854781 0.145219
1253 H 2 0.831951 0.168049
1254 H 2 0.845679 0.154321
1255 H 2 0.848906 0.151094
1256 H 2 0.868602 0.131398
1257 H 2 0.878278 0.121722
1258 H 2 0.849034 0.150966
1259 H 2 0.858315 0.141685
1260 H 2 0.843274 0.156726
1261 H 2 0.869984 0.130016
1262 H 2 0.881111 0.118889
1263 H 2 0.897135 0.102865
1264 H 2 0.853107 0.146893
1265 H 2 0.832003 0.167997
1266 H 2 0.841071 0.158929
1267 H 2 0.862603 0.137397
1268 H 2 0.876314 0.123686
1269 H 2 0.890569 0.109431
1270 H 2 0.875786 0.124214
1271 H 2 0.855262 0.144738
1272 H 2 0.827788 0.172212
1273 H 2 0.827409 0.172591
1274 H 2 0.847763 0.152237
1275 H 2 0.850429 0.149571
1276 H 2 0.854178 0.145822
1277 H 2 0.872448 0.127552
1278 H 2 0.895390 0.104610
1279 H 2 0.851442 0.148558
1280 H 2 0.845408 0.154592
1281 H 2 0.880269 0.119731
1282 H 2 0.839775 0.160225
1283 H 2 0.856934 0.143066
1284 H 2 0.889681 0.110319
1285 H 2 0.867804 0.132196
1286 H 2 0.885425 0.114575
1287 H 2 0.865199 0.134801
1288 H 2 0.866579 0.133421
1289 H 2 0.879752 0.120248
1290 H 2 0.858894 0.141106
1291 H 2 0.880735 0.119265
1292 H 2 0.848487 0.151513
1293 H 2 0.839037 0.160963
1294 H 2 0.836751 0.163249
1295 H 2 0.876985 0.123015
1296 H 2 0.864201 0.135799
1297 H 2 0.885893 0.114107
1298 H 2 0.886577 0.113423
1299 H 2 0.834988 0.165012
1300 H 2 0.839789 0.160211
1301 H 2 0.845273 0.154727
1302 H 2 0.868115 0.131885
1303 H 2 0.885788 0.114212
1304 H 2 0.877433 0.122567
1305 H 2 0.861395 0.138605
1306 H 2 0.881760 0.118240
1307 H 2 0.861587 0.138413
1308 H 2 0.811900 0.188100
1309 H 2 0.857217 0.142783
1310 H 2 0.837356 0.162644
1311 H 2 0.855078 0.144922
1312 H 2 0.833406 0.166594
1313 H 2 0.843563 0.156437
1314 H 2 0.870851 0.129149
1315 H 2 0.859283 0.140717
1316 H 2 0.793346 0.206654
1317 H 2 0.875768 0.124232
1318 H 2 0.872260 0.127740
1319 H 2 0.854812 0.145188
1320 H 2 0.847520 0.152480
1321 H 2 0.861125 0.138875
1322 H 2 0.871432 0.128568
1323 H 2 0.857354 0.142646
1324 H 2 0.837496 0.162504
1325 H 2 0.868531 0.131469
1326 H 2 0.854151 0.145849
1327 H 2 0.876489 0.123511
1328 H 2 0.858314 0.141686
1329 H 2 0.852163 0.147837
1330 H 2 0.852266 0.147734
1331 H 2 0.846466 0.153534
1332 H 2 0.847971 0.152029
1333 H 2 0.872158 0.127842
1334 H 2 0.859819 0.140181
1335 H 2 0.851283 0.148717
1336 H 2 0.825566 0.174434
1337 H 2 0.864834 0.135166
1338 H 2 0.874215 0.125785
1339 H 2 0.861601 0.138399
1340 H 2 0.851190 0.148810
1341 H 2 0.884845 0.115155
1342 H 2 0.879230 0.120770
1343 H 2 0.846398 0.153602
1344 H 2 0.808552 0.191448
1345 H 2 0.846713 0.153287
1346 H 2 0.856874 0.143126
1347 H 2 0.862929 0.137071
1348 H 2 0.825717 0.174283
1349 H 2 0.864797 0.135203
1350 H 2 0.834331 0.165669
1351 H 2 0.876604 0.123396
1352 H 2 0.845288 0.154712
1353 H 2 0.827736 0.172264
1354 H 2 0.850356 0.149644
1355 H 2 0.835191 0.164809
1356 H 2 0.881850 0.118150
1357 H 2 0.867609 0.132391
1358 H 2 0.860906 0.139094
1359 H 2 0.856507 0.143493
1360 H 2 0.856910 0.143090
1361 H 2 0.877758 0.122242
1362 H 2 0.884054 0.115946
1363 H 2 0.878522 0.121478
1364 H 2 0.853216 0.146784
1365 H 2 0.854473 0.145527
1366 H 2 0.839821 0.160179
1367 H 2 0.899200 0.100800
1368 H 2 0.856970 0.143030
1369 H 2 0.843647 0.156353
1370 H 2 0.876491 0.123509
1371 H 2 0.802225 0.197775
1372 H 2 0.838164 0.161836
1373 H 2 0.849499 0.150501
1374 H 2 0.834369 0.165631
1375 H 2 0.847959 0.152041
1376 H 2 0.870623 0.129377
1377 H 2 0.870352 0.129648
1378 H 2 0.870253 0.129747
1379 H 2 0.875877 0.124123
1380 H 2 0.856036 0.143964
1381 H 2 0.844596 0.155404
1382 H 2 0.848692 0.151308
1383 H 2 0.857835 0.142165
1384 H 2 0.862690 0.137310
1385 H 2 0.856491 0.143509
1386 H 2 0.878910 0.121090
1387 H 2 0.835848 0.164152
1388 H 2 0.877363 0.122637
1389 H 2 0.857885 0.142115
1390 H 2 0.849463 0.150537
1391 H 2 0.867099 0.132901
1392 H 2 0.869803 0.130197
1393 H 2 0.859691 0.140309
1394 H 2 0.834937 0.165063
1395 H 2 0.856518 0.143482
1396 H 2 0.870065 0.129935
1397 H 2 0.848403 0.151597
1398 H 2 0.871893 0.128107
1399 H 2 0.853983 0.146017
1400 H 2 0.886194 0.113806
1401 H 2 0.858961 0.141039
1402 H 2 0.854586 0.145414
1403 H 2 0.888714 0.111286
1404 H 2 0.843437 0.156563
1405 H 2 0.844996 0.155004
1406 H 2 0.868569 0.131431
1407 H 2 0.855293 0.144707
1408 H 2 0.850901 0.149099
1409 H 2 0.845588 0.154412
1410 H 2 0.860520 0.139480
1411 H 2 0.809222 0.190778
1412 H 2 0.850987 0.149013
1413 H 2 0.864891 0.135109
1414 H 2 0.851564 0.148436
1415 H 2 0.834816 0.165184
1416 H 2 0.858068 0.141932
1417 H 2 0.857260 0.142740
1418 H 2 0.832076 0.167924
1419 H 2 0.876081 0.123919
1420 H 2 0.837064 0.162936
1421 H 2 0.858854 0.141146
1422 H 2 0.844628 0.155372
1423 H 2 0.854513 0.145487
1424 H 2 0.829649 0.170351
1425 H 2 0.866470 0.133530
1426 H 2 0.860670 0.139330
1427 H 2 0.873871 0.126129
1428 H 2 0.847600 0.152400
1429 H 2 0.858666 0.141334
1430 H 2 0.872451 0.127549
1431 H 2 0.877701 0.122299
1432 H 2 0.883459 0.116541
1433 H 2 0.868873 0.131127
1434 H 2 0.859141 0.140859
1435 H 2 0.857436 0.142564
1436 H 2 0.855141 0.144859
1437 H 2 0.850962 0.149038
1438 H 2 0.851217 0.148783
1439 H 2 0.860264 0.139736
1440 H 2 0.877206 0.122794
1441 H 2 0.873692 0.126308
1442 H 2 0.856556 0.143444
1443 H 2 0.841888 0.158112
1444 H 2 0.842987 0.157013
1445 H 2 0.857107 0.142893
1446 H 2 0.880213 0.119787
1447 H 2 0.833076 0.166924
1448 H 2 0.878092 0.121908
1449 H 2 0.869450 0.130550
1450 H 2 0.887102 0.112898
1451 H 2 0.868581 0.131419
1452 H 2 0.867443 0.132557
1453 H 2 0.889329 0.110671
1454 H 2 0.862418 0.137582
1455 H 2 0.866962 0.133038
1456 H 2 0.868266 0.131734
1457 H 2 0.848998 0.151002
1458 H 2 0.844632 0.155368
1459 H 2 0.857187 0.142813
1460 H 2 0.838488 0.161512
1461 H 2 0.891867 0.108133
1462 H 2 0.846268 0.153732
1463 H 2 0.865032 0.134968
1464 H 2 0.846682 0.153318
1465 H 2 0.866082 0.133918
1466 H 2 0.826971 0.173029
1467 H 2 0.834256 0.165744
1468 H 2 0.882049 0.117951
1469 H 2 0.869315 0.130685
1470 H 2 0.867201 0.132799
1471 H 2 0.872067 0.127933
1472 H 2 0.868244 0.131756
1473 H 2 0.850276 0.149724
1474 H 2 0.880380 0.119620
1475 H 2 0.864660 0.135340
1476 H 2 0.841993 0.158007
1477 H 2 0.856679 0.143321
1478 H 2 0.817408 0.182592
1479 H 2 0.864655 0.135345
1480 H 2 0.876604 0.123396
1481 H 2 0.895994 0.104006
1482 H 2 0.851521 0.148479
1483 H 2 0.833048 0.166952
1484 H 2 0.840904 0.159096
1485 H 2 0.886007 0.113993
1486 H 2 0.857158 0.142842
1487 H 2 0.875830 0.124170
1488 H 2 0.896721 0.103279
1489 H 2 0.877636 0.122364
1490 H 2 0.884212 0.115788
1491 H 2 0.870813 0.129187
1492 H 2 0.851910 0.148090
1493 H 2 0.845216 0.154784
1494 H 2 0.856529 0.143471
1495 H 2 0.850908 0.149092
1496 H 2 0.846795 0.153205
1497 H 2 0.884548 0.115452
1498 H 2 0.864229 0.135771
1499 H 2 0.841155 0.158845
1500 H 2 0.848913 0.151087
1501 H 2 0.850924 0.149076
1502 H 2 0.887055 0.112945
1503 H 2 0.855786 0.144214
1504 H 2 0.858847 0.141153
1505 H 2 0.876198 0.123802
1506 H 2 0.863001 0.136999
1507 H 2 0.886195 0.113805
1508 H 2 0.848994 0.151006
1509 H 2 0.853355 0.146645
1510 H 2 0.853806 0.146194
1511 H 2 0.866798 0.133202
1512 H 2 0.870174 0.129826
1513 H 2 0.856323 0.143677
1514 H 2 0.881331 0.118669
1515 H 2 0.881713 0.118287
1516 H 2 0.881720 0.118280
1517 H 2 0.851372 0.148628
1518 H 2 0.855576 0.144424
1519 H 2 0.882447 0.117553
1520 H 2 0.866538 0.133462
1521 H 2 0.830231 0.169769
1522 H 2 0.858331 0.141669
1523 H 2 0.860131 0.139869
1524 H 2 0.852197 0.147803
1525 H 2 0.860528 0.139472
1526 H 2 0.831432 0.168568
1527 H 2 0.843508 0.156492
1528 H 2 0.857839 0.142161
1529 H 2 0.883856 0.116144
1530 H 2 0.851970 0.148030
1531 H 2 0.876619 0.123381
1532 H 2 0.874438 0.125562
1533 H 2 0.863680 0.136320
1534 H 2 0.860262 0.139738
1535 H 2 0.871413 0.128587
1536 H 2 0.863739 0.136261
# Total charge 4096.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 6.000 7.154 -1.154
2 O 1 6.000 7.177 -1.177
3 O 1 6.000 7.149 -1.149
4 O 1 6.000 7.152 -1.152
5 O 1 6.000 7.153 -1.153
6 O 1 6.000 7.159 -1.159
7 O 1 6.000 7.143 -1.143
8 O 1 6.000 7.163 -1.163
9 O 1 6.000 7.158 -1.158
10 O 1 6.000 7.155 -1.155
11 O 1 6.000 7.147 -1.147
12 O 1 6.000 7.147 -1.147
13 O 1 6.000 7.141 -1.141
14 O 1 6.000 7.161 -1.161
15 O 1 6.000 7.168 -1.168
16 O 1 6.000 7.134 -1.134
17 O 1 6.000 7.139 -1.139
18 O 1 6.000 7.142 -1.142
19 O 1 6.000 7.158 -1.158
20 O 1 6.000 7.159 -1.159
21 O 1 6.000 7.152 -1.152
22 O 1 6.000 7.133 -1.133
23 O 1 6.000 7.154 -1.154
24 O 1 6.000 7.149 -1.149
25 O 1 6.000 7.153 -1.153
26 O 1 6.000 7.160 -1.160
27 O 1 6.000 7.156 -1.156
28 O 1 6.000 7.178 -1.178
29 O 1 6.000 7.150 -1.150
30 O 1 6.000 7.129 -1.129
31 O 1 6.000 7.155 -1.155
32 O 1 6.000 7.185 -1.185
33 O 1 6.000 7.149 -1.149
34 O 1 6.000 7.136 -1.136
35 O 1 6.000 7.170 -1.170
36 O 1 6.000 7.159 -1.159
37 O 1 6.000 7.163 -1.163
38 O 1 6.000 7.144 -1.144
39 O 1 6.000 7.132 -1.132
40 O 1 6.000 7.146 -1.146
41 O 1 6.000 7.184 -1.184
42 O 1 6.000 7.143 -1.143
43 O 1 6.000 7.144 -1.144
44 O 1 6.000 7.152 -1.152
45 O 1 6.000 7.159 -1.159
46 O 1 6.000 7.162 -1.162
47 O 1 6.000 7.149 -1.149
48 O 1 6.000 7.125 -1.125
49 O 1 6.000 7.147 -1.147
50 O 1 6.000 7.151 -1.151
51 O 1 6.000 7.145 -1.145
52 O 1 6.000 7.130 -1.130
53 O 1 6.000 7.156 -1.156
54 O 1 6.000 7.160 -1.160
55 O 1 6.000 7.159 -1.159
56 O 1 6.000 7.131 -1.131
57 O 1 6.000 7.144 -1.144
58 O 1 6.000 7.137 -1.137
59 O 1 6.000 7.165 -1.165
60 O 1 6.000 7.150 -1.150
61 O 1 6.000 7.169 -1.169
62 O 1 6.000 7.184 -1.184
63 O 1 6.000 7.147 -1.147
64 O 1 6.000 7.149 -1.149
65 O 1 6.000 7.147 -1.147
66 O 1 6.000 7.151 -1.151
67 O 1 6.000 7.173 -1.173
68 O 1 6.000 7.162 -1.162
69 O 1 6.000 7.212 -1.212
70 O 1 6.000 7.137 -1.137
71 O 1 6.000 7.178 -1.178
72 O 1 6.000 7.174 -1.174
73 O 1 6.000 7.141 -1.141
74 O 1 6.000 7.156 -1.156
75 O 1 6.000 7.158 -1.158
76 O 1 6.000 7.145 -1.145
77 O 1 6.000 7.164 -1.164
78 O 1 6.000 7.157 -1.157
79 O 1 6.000 7.139 -1.139
80 O 1 6.000 7.152 -1.152
81 O 1 6.000 7.141 -1.141
82 O 1 6.000 7.182 -1.182
83 O 1 6.000 7.181 -1.181
84 O 1 6.000 7.174 -1.174
85 O 1 6.000 7.149 -1.149
86 O 1 6.000 7.153 -1.153
87 O 1 6.000 7.173 -1.173
88 O 1 6.000 7.175 -1.175
89 O 1 6.000 7.134 -1.134
90 O 1 6.000 7.132 -1.132
91 O 1 6.000 7.166 -1.166
92 O 1 6.000 7.153 -1.153
93 O 1 6.000 7.126 -1.126
94 O 1 6.000 7.140 -1.140
95 O 1 6.000 7.121 -1.121
96 O 1 6.000 7.146 -1.146
97 O 1 6.000 7.149 -1.149
98 O 1 6.000 7.131 -1.131
99 O 1 6.000 7.182 -1.182
100 O 1 6.000 7.143 -1.143
101 O 1 6.000 7.140 -1.140
102 O 1 6.000 7.173 -1.173
103 O 1 6.000 7.135 -1.135
104 O 1 6.000 7.177 -1.177
105 O 1 6.000 7.170 -1.170
106 O 1 6.000 7.157 -1.157
107 O 1 6.000 7.164 -1.164
108 O 1 6.000 7.153 -1.153
109 O 1 6.000 7.153 -1.153
110 O 1 6.000 7.145 -1.145
111 O 1 6.000 7.162 -1.162
112 O 1 6.000 7.151 -1.151
113 O 1 6.000 7.148 -1.148
114 O 1 6.000 7.174 -1.174
115 O 1 6.000 7.162 -1.162
116 O 1 6.000 7.171 -1.171
117 O 1 6.000 7.159 -1.159
118 O 1 6.000 7.135 -1.135
119 O 1 6.000 7.165 -1.165
120 O 1 6.000 7.187 -1.187
121 O 1 6.000 7.160 -1.160
122 O 1 6.000 7.124 -1.124
123 O 1 6.000 7.148 -1.148
124 O 1 6.000 7.182 -1.182
125 O 1 6.000 7.149 -1.149
126 O 1 6.000 7.147 -1.147
127 O 1 6.000 7.164 -1.164
128 O 1 6.000 7.137 -1.137
129 O 1 6.000 7.152 -1.152
130 O 1 6.000 7.141 -1.141
131 O 1 6.000 7.154 -1.154
132 O 1 6.000 7.159 -1.159
133 O 1 6.000 7.158 -1.158
134 O 1 6.000 7.161 -1.161
135 O 1 6.000 7.146 -1.146
136 O 1 6.000 7.164 -1.164
137 O 1 6.000 7.151 -1.151
138 O 1 6.000 7.148 -1.148
139 O 1 6.000 7.156 -1.156
140 O 1 6.000 7.156 -1.156
141 O 1 6.000 7.168 -1.168
142 O 1 6.000 7.160 -1.160
143 O 1 6.000 7.164 -1.164
144 O 1 6.000 7.151 -1.151
145 O 1 6.000 7.150 -1.150
146 O 1 6.000 7.193 -1.193
147 O 1 6.000 7.175 -1.175
148 O 1 6.000 7.144 -1.144
149 O 1 6.000 7.159 -1.159
150 O 1 6.000 7.146 -1.146
151 O 1 6.000 7.183 -1.183
152 O 1 6.000 7.158 -1.158
153 O 1 6.000 7.142 -1.142
154 O 1 6.000 7.159 -1.159
155 O 1 6.000 7.144 -1.144
156 O 1 6.000 7.177 -1.177
157 O 1 6.000 7.145 -1.145
158 O 1 6.000 7.173 -1.173
159 O 1 6.000 7.164 -1.164
160 O 1 6.000 7.137 -1.137
161 O 1 6.000 7.113 -1.113
162 O 1 6.000 7.148 -1.148
163 O 1 6.000 7.138 -1.138
164 O 1 6.000 7.133 -1.133
165 O 1 6.000 7.151 -1.151
166 O 1 6.000 7.167 -1.167
167 O 1 6.000 7.163 -1.163
168 O 1 6.000 7.131 -1.131
169 O 1 6.000 7.152 -1.152
170 O 1 6.000 7.168 -1.168
171 O 1 6.000 7.181 -1.181
172 O 1 6.000 7.159 -1.159
173 O 1 6.000 7.166 -1.166
174 O 1 6.000 7.183 -1.183
175 O 1 6.000 7.157 -1.157
176 O 1 6.000 7.216 -1.216
177 O 1 6.000 7.174 -1.174
178 O 1 6.000 7.147 -1.147
179 O 1 6.000 7.172 -1.172
180 O 1 6.000 7.161 -1.161
181 O 1 6.000 7.176 -1.176
182 O 1 6.000 7.151 -1.151
183 O 1 6.000 7.136 -1.136
184 O 1 6.000 7.169 -1.169
185 O 1 6.000 7.149 -1.149
186 O 1 6.000 7.157 -1.157
187 O 1 6.000 7.147 -1.147
188 O 1 6.000 7.160 -1.160
189 O 1 6.000 7.166 -1.166
190 O 1 6.000 7.161 -1.161
191 O 1 6.000 7.130 -1.130
192 O 1 6.000 7.150 -1.150
193 O 1 6.000 7.154 -1.154
194 O 1 6.000 7.156 -1.156
195 O 1 6.000 7.143 -1.143
196 O 1 6.000 7.160 -1.160
197 O 1 6.000 7.128 -1.128
198 O 1 6.000 7.146 -1.146
199 O 1 6.000 7.169 -1.169
200 O 1 6.000 7.192 -1.192
201 O 1 6.000 7.163 -1.163
202 O 1 6.000 7.129 -1.129
203 O 1 6.000 7.186 -1.186
204 O 1 6.000 7.141 -1.141
205 O 1 6.000 7.161 -1.161
206 O 1 6.000 7.141 -1.141
207 O 1 6.000 7.143 -1.143
208 O 1 6.000 7.139 -1.139
209 O 1 6.000 7.149 -1.149
210 O 1 6.000 7.151 -1.151
211 O 1 6.000 7.140 -1.140
212 O 1 6.000 7.178 -1.178
213 O 1 6.000 7.129 -1.129
214 O 1 6.000 7.170 -1.170
215 O 1 6.000 7.157 -1.157
216 O 1 6.000 7.148 -1.148
217 O 1 6.000 7.133 -1.133
218 O 1 6.000 7.139 -1.139
219 O 1 6.000 7.127 -1.127
220 O 1 6.000 7.163 -1.163
221 O 1 6.000 7.153 -1.153
222 O 1 6.000 7.160 -1.160
223 O 1 6.000 7.122 -1.122
224 O 1 6.000 7.166 -1.166
225 O 1 6.000 7.159 -1.159
226 O 1 6.000 7.149 -1.149
227 O 1 6.000 7.176 -1.176
228 O 1 6.000 7.148 -1.148
229 O 1 6.000 7.132 -1.132
230 O 1 6.000 7.132 -1.132
231 O 1 6.000 7.151 -1.151
232 O 1 6.000 7.126 -1.126
233 O 1 6.000 7.163 -1.163
234 O 1 6.000 7.134 -1.134
235 O 1 6.000 7.172 -1.172
236 O 1 6.000 7.155 -1.155
237 O 1 6.000 7.157 -1.157
238 O 1 6.000 7.170 -1.170
239 O 1 6.000 7.154 -1.154
240 O 1 6.000 7.155 -1.155
241 O 1 6.000 7.188 -1.188
242 O 1 6.000 7.172 -1.172
243 O 1 6.000 7.147 -1.147
244 O 1 6.000 7.140 -1.140
245 O 1 6.000 7.159 -1.159
246 O 1 6.000 7.190 -1.190
247 O 1 6.000 7.140 -1.140
248 O 1 6.000 7.168 -1.168
249 O 1 6.000 7.205 -1.205
250 O 1 6.000 7.176 -1.176
251 O 1 6.000 7.137 -1.137
252 O 1 6.000 7.137 -1.137
253 O 1 6.000 7.170 -1.170
254 O 1 6.000 7.159 -1.159
255 O 1 6.000 7.180 -1.180
256 O 1 6.000 7.163 -1.163
257 O 1 6.000 7.148 -1.148
258 O 1 6.000 7.174 -1.174
259 O 1 6.000 7.152 -1.152
260 O 1 6.000 7.129 -1.129
261 O 1 6.000 7.146 -1.146
262 O 1 6.000 7.154 -1.154
263 O 1 6.000 7.170 -1.170
264 O 1 6.000 7.178 -1.178
265 O 1 6.000 7.141 -1.141
266 O 1 6.000 7.167 -1.167
267 O 1 6.000 7.175 -1.175
268 O 1 6.000 7.175 -1.175
269 O 1 6.000 7.154 -1.154
270 O 1 6.000 7.151 -1.151
271 O 1 6.000 7.153 -1.153
272 O 1 6.000 7.151 -1.151
273 O 1 6.000 7.164 -1.164
274 O 1 6.000 7.137 -1.137
275 O 1 6.000 7.147 -1.147
276 O 1 6.000 7.132 -1.132
277 O 1 6.000 7.144 -1.144
278 O 1 6.000 7.146 -1.146
279 O 1 6.000 7.138 -1.138
280 O 1 6.000 7.162 -1.162
281 O 1 6.000 7.179 -1.179
282 O 1 6.000 7.172 -1.172
283 O 1 6.000 7.142 -1.142
284 O 1 6.000 7.135 -1.135
285 O 1 6.000 7.140 -1.140
286 O 1 6.000 7.142 -1.142
287 O 1 6.000 7.161 -1.161
288 O 1 6.000 7.150 -1.150
289 O 1 6.000 7.148 -1.148
290 O 1 6.000 7.176 -1.176
291 O 1 6.000 7.138 -1.138
292 O 1 6.000 7.122 -1.122
293 O 1 6.000 7.150 -1.150
294 O 1 6.000 7.187 -1.187
295 O 1 6.000 7.148 -1.148
296 O 1 6.000 7.208 -1.208
297 O 1 6.000 7.126 -1.126
298 O 1 6.000 7.164 -1.164
299 O 1 6.000 7.122 -1.122
300 O 1 6.000 7.166 -1.166
301 O 1 6.000 7.168 -1.168
302 O 1 6.000 7.126 -1.126
303 O 1 6.000 7.154 -1.154
304 O 1 6.000 7.148 -1.148
305 O 1 6.000 7.158 -1.158
306 O 1 6.000 7.150 -1.150
307 O 1 6.000 7.153 -1.153
308 O 1 6.000 7.145 -1.145
309 O 1 6.000 7.155 -1.155
310 O 1 6.000 7.126 -1.126
311 O 1 6.000 7.135 -1.135
312 O 1 6.000 7.139 -1.139
313 O 1 6.000 7.162 -1.162
314 O 1 6.000 7.150 -1.150
315 O 1 6.000 7.163 -1.163
316 O 1 6.000 7.171 -1.171
317 O 1 6.000 7.168 -1.168
318 O 1 6.000 7.174 -1.174
319 O 1 6.000 7.158 -1.158
320 O 1 6.000 7.120 -1.120
321 O 1 6.000 7.185 -1.185
322 O 1 6.000 7.155 -1.155
323 O 1 6.000 7.181 -1.181
324 O 1 6.000 7.138 -1.138
325 O 1 6.000 7.140 -1.140
326 O 1 6.000 7.161 -1.161
327 O 1 6.000 7.177 -1.177
328 O 1 6.000 7.166 -1.166
329 O 1 6.000 7.141 -1.141
330 O 1 6.000 7.179 -1.179
331 O 1 6.000 7.149 -1.149
332 O 1 6.000 7.152 -1.152
333 O 1 6.000 7.166 -1.166
334 O 1 6.000 7.154 -1.154
335 O 1 6.000 7.149 -1.149
336 O 1 6.000 7.161 -1.161
337 O 1 6.000 7.168 -1.168
338 O 1 6.000 7.150 -1.150
339 O 1 6.000 7.169 -1.169
340 O 1 6.000 7.143 -1.143
341 O 1 6.000 7.125 -1.125
342 O 1 6.000 7.147 -1.147
343 O 1 6.000 7.143 -1.143
344 O 1 6.000 7.135 -1.135
345 O 1 6.000 7.153 -1.153
346 O 1 6.000 7.132 -1.132
347 O 1 6.000 7.155 -1.155
348 O 1 6.000 7.143 -1.143
349 O 1 6.000 7.178 -1.178
350 O 1 6.000 7.166 -1.166
351 O 1 6.000 7.143 -1.143
352 O 1 6.000 7.162 -1.162
353 O 1 6.000 7.147 -1.147
354 O 1 6.000 7.133 -1.133
355 O 1 6.000 7.124 -1.124
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918 H 2 1.000 0.395 0.605
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924 H 2 1.000 0.427 0.573
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934 H 2 1.000 0.418 0.582
935 H 2 1.000 0.432 0.568
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974 H 2 1.000 0.409 0.591
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977 H 2 1.000 0.429 0.571
978 H 2 1.000 0.414 0.586
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980 H 2 1.000 0.429 0.571
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1003 H 2 1.000 0.416 0.584
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1120 H 2 1.000 0.423 0.577
1121 H 2 1.000 0.424 0.576
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1123 H 2 1.000 0.408 0.592
1124 H 2 1.000 0.424 0.576
1125 H 2 1.000 0.423 0.577
1126 H 2 1.000 0.419 0.581
1127 H 2 1.000 0.430 0.570
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1130 H 2 1.000 0.419 0.581
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1190 H 2 1.000 0.412 0.588
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1194 H 2 1.000 0.427 0.573
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1196 H 2 1.000 0.431 0.569
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1199 H 2 1.000 0.420 0.580
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1272 H 2 1.000 0.400 0.600
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1400 H 2 1.000 0.447 0.553
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1453 H 2 1.000 0.428 0.572
1454 H 2 1.000 0.412 0.588
1455 H 2 1.000 0.420 0.580
1456 H 2 1.000 0.421 0.579
1457 H 2 1.000 0.428 0.572
1458 H 2 1.000 0.424 0.576
1459 H 2 1.000 0.428 0.572
1460 H 2 1.000 0.402 0.598
1461 H 2 1.000 0.435 0.565
1462 H 2 1.000 0.408 0.592
1463 H 2 1.000 0.428 0.572
1464 H 2 1.000 0.419 0.581
1465 H 2 1.000 0.430 0.570
1466 H 2 1.000 0.394 0.606
1467 H 2 1.000 0.392 0.608
1468 H 2 1.000 0.448 0.552
1469 H 2 1.000 0.420 0.580
1470 H 2 1.000 0.426 0.574
1471 H 2 1.000 0.432 0.568
1472 H 2 1.000 0.421 0.579
1473 H 2 1.000 0.417 0.583
1474 H 2 1.000 0.422 0.578
1475 H 2 1.000 0.432 0.568
1476 H 2 1.000 0.416 0.584
1477 H 2 1.000 0.417 0.583
1478 H 2 1.000 0.402 0.598
1479 H 2 1.000 0.431 0.569
1480 H 2 1.000 0.433 0.567
1481 H 2 1.000 0.435 0.565
1482 H 2 1.000 0.419 0.581
1483 H 2 1.000 0.410 0.590
1484 H 2 1.000 0.408 0.592
1485 H 2 1.000 0.439 0.561
1486 H 2 1.000 0.427 0.573
1487 H 2 1.000 0.427 0.573
1488 H 2 1.000 0.444 0.556
1489 H 2 1.000 0.435 0.565
1490 H 2 1.000 0.440 0.560
1491 H 2 1.000 0.422 0.578
1492 H 2 1.000 0.414 0.586
1493 H 2 1.000 0.419 0.581
1494 H 2 1.000 0.435 0.565
1495 H 2 1.000 0.428 0.572
1496 H 2 1.000 0.416 0.584
1497 H 2 1.000 0.443 0.557
1498 H 2 1.000 0.421 0.579
1499 H 2 1.000 0.424 0.576
1500 H 2 1.000 0.423 0.577
1501 H 2 1.000 0.409 0.591
1502 H 2 1.000 0.435 0.565
1503 H 2 1.000 0.424 0.576
1504 H 2 1.000 0.422 0.578
1505 H 2 1.000 0.437 0.563
1506 H 2 1.000 0.421 0.579
1507 H 2 1.000 0.434 0.566
1508 H 2 1.000 0.413 0.587
1509 H 2 1.000 0.429 0.571
1510 H 2 1.000 0.412 0.588
1511 H 2 1.000 0.413 0.587
1512 H 2 1.000 0.436 0.564
1513 H 2 1.000 0.423 0.577
1514 H 2 1.000 0.420 0.580
1515 H 2 1.000 0.426 0.574
1516 H 2 1.000 0.432 0.568
1517 H 2 1.000 0.412 0.588
1518 H 2 1.000 0.430 0.570
1519 H 2 1.000 0.437 0.563
1520 H 2 1.000 0.418 0.582
1521 H 2 1.000 0.419 0.581
1522 H 2 1.000 0.425 0.575
1523 H 2 1.000 0.419 0.581
1524 H 2 1.000 0.412 0.588
1525 H 2 1.000 0.435 0.565
1526 H 2 1.000 0.416 0.584
1527 H 2 1.000 0.421 0.579
1528 H 2 1.000 0.411 0.589
1529 H 2 1.000 0.433 0.567
1530 H 2 1.000 0.425 0.575
1531 H 2 1.000 0.424 0.576
1532 H 2 1.000 0.432 0.568
1533 H 2 1.000 0.407 0.593
1534 H 2 1.000 0.423 0.577
1535 H 2 1.000 0.438 0.562
1536 H 2 1.000 0.420 0.580
Total Charge 0.003
!-----------------------------------------------------------------------------!
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 20544012372
HFX_MEM_INFO| Number of sph. DERIV's calculated: 12545314572
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 12545314572
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 4
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8965.614052867278588
MD_INI| MD initialization
MD_INI| Potential energy [hartree] -0.896561405287E+04
MD_INI| Kinetic energy [hartree] 0.220866433117E+01
MD_INI| Temperature [K] 302.708421
MD_INI| Cell volume [bohr^3] 1.037187315243E+05
MD_INI| Cell volume [ang^3] 1.536953010365E+04
MD_INI| Cell lengths [bohr] 4.69842608E+01 4.69842608E+01 4.69842608E+01
MD_INI| Cell lengths [ang] 2.48630000E+01 2.48630000E+01 2.48630000E+01
MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 11776
Number of independent orbital functions: 11776
Extrapolation method: PS Nth order
Extrapolation order: 0
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 2603
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 10749593050
HFX_MEM_INFO| Number of sph. ERI's calculated: 17358501933
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1530515528
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 3624
HFX_MEM_INFO| Whereof max-vals [MiB]: 2277
HFX_MEM_INFO| Total compression factor ERI's RAM: 3.22
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 288
HFX_MEM_INFO| Size of buffers [MiB]: 228
HFX_MEM_INFO| Number of periodic image cells considered: 7
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 2902
1 OT DIIS 0.15E+00 21.1 0.00008580 -8965.5748205026 -8.97E+03
2 OT DIIS 0.15E+00 14.2 0.00005151 -8965.5957666305 -2.09E-02
3 OT DIIS 0.15E+00 14.2 0.00002245 -8965.6085363571 -1.28E-02
4 OT DIIS 0.15E+00 14.2 0.00001259 -8965.6117122193 -3.18E-03
5 OT DIIS 0.15E+00 14.2 0.00000694 -8965.6130063721 -1.29E-03
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -4096.0000000000 0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006533879890
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.72084833801455
Hartree energy: 9154.55666896888397
Exchange-correlation energy: -1649.77643576259902
Hartree-Fock Exchange energy: -692.97311864528683
Dispersion energy: -1.75437188650028
Total energy: -8965.61300637206296
outer SCF iter = 1 RMS gradient = 0.69E-05 energy = -8965.6130063721
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 29.8 0.00000346 -8965.6134672241 -4.61E-04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 -0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006533879890
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.71860967207795
Hartree energy: 9154.55735456781440
Exchange-correlation energy: -1649.77585980025628
Hartree-Fock Exchange energy: -692.97260239266745
Dispersion energy: -1.75437188650028
Total energy: -8965.61346722410599
outer SCF iter = 2 RMS gradient = 0.35E-05 energy = -8965.6134672241
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 45.4 0.00000286 -8965.6135066318 -3.94E-05
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 -0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006533879890
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.71853438584458
Hartree energy: 9154.55730708017109
Exchange-correlation energy: -1649.77582162837484
Hartree-Fock Exchange energy: -692.97255719838540
Dispersion energy: -1.75437188650028
Total energy: -8965.61350663182020
outer SCF iter = 3 RMS gradient = 0.29E-05 energy = -8965.6135066318
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 61.0 0.00000243 -8965.6135339696 -2.73E-05
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 -0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006533879890
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.71861487750721
Hartree energy: 9154.55716467149250
Exchange-correlation energy: -1649.77581326903260
Hartree-Fock Exchange energy: -692.97253097846203
Dispersion energy: -1.75437188650028
Total energy: -8965.61353396957020
outer SCF iter = 4 RMS gradient = 0.24E-05 energy = -8965.6135339696
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 76.6 0.00000209 -8965.6135538416 -1.99E-05
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006533879890
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.71871653379094
Hartree energy: 9154.55702294262119
Exchange-correlation energy: -1649.77581172740020
Hartree-Fock Exchange energy: -692.97251231956284
Dispersion energy: -1.75437188650028
Total energy: -8965.61355384162380
outer SCF iter = 5 RMS gradient = 0.21E-05 energy = -8965.6135538416
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 92.1 0.00000182 -8965.6135686284 -1.48E-05
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 -0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006533879890
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.71879675982200
Hartree energy: 9154.55691056080468
Exchange-correlation energy: -1649.77580972924034
Hartree-Fock Exchange energy: -692.97249694869788
Dispersion energy: -1.75437188650028
Total energy: -8965.61356862838511
outer SCF iter = 6 RMS gradient = 0.18E-05 energy = -8965.6135686284
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 107.7 0.00000158 -8965.6135797803 -1.12E-05
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006533879890
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.71884597216194
Hartree energy: 9154.55683203159424
Exchange-correlation energy: -1649.77580533079708
Hartree-Fock Exchange energy: -692.97248318217135
Dispersion energy: -1.75437188650028
Total energy: -8965.61357978028900
outer SCF iter = 7 RMS gradient = 0.16E-05 energy = -8965.6135797803
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 123.4 0.00000138 -8965.6135882700 -8.49E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006533879890
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.71886720275870
Hartree energy: 9154.55678286086913
Exchange-correlation energy: -1649.77579861735876
Hartree-Fock Exchange energy: -692.97247044523647
Dispersion energy: -1.75437188650028
Total energy: -8965.61358827004369
outer SCF iter = 8 RMS gradient = 0.14E-05 energy = -8965.6135882700
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 138.9 0.00000121 -8965.6135947679 -6.50E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006533879890
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.71886700645700
Hartree energy: 9154.55675633849933
Exchange-correlation energy: -1649.77579025337513
Hartree-Fock Exchange energy: -692.97245858841222
Dispersion energy: -1.75437188650028
Total energy: -8965.61359476790494
outer SCF iter = 9 RMS gradient = 0.12E-05 energy = -8965.6135947679
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 154.5 0.00000106 -8965.6135997629 -4.99E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006533879890
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.71885190018020
Hartree energy: 9154.55674615867247
Exchange-correlation energy: -1649.77578095210470
Hartree-Fock Exchange energy: -692.97244759855789
Dispersion energy: -1.75437188650028
Total energy: -8965.61359976288622
outer SCF iter = 10 RMS gradient = 0.11E-05 energy = -8965.6135997629
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 170.1 0.00000094 -8965.6136036141 -3.85E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006533879890
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.71882723761610
Hartree energy: 9154.55674720053139
Exchange-correlation energy: -1649.77577129363476
Hartree-Fock Exchange energy: -692.97243748758228
Dispersion energy: -1.75437188650028
Total energy: -8965.61360361414518
outer SCF iter = 11 RMS gradient = 0.94E-06 energy = -8965.6136036141
outer SCF loop converged in 11 iterations or 15 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 O 1 6.301227 -0.301227
2 O 1 6.316982 -0.316982
3 O 1 6.263292 -0.263292
4 O 1 6.254071 -0.254071
5 O 1 6.279364 -0.279364
6 O 1 6.256435 -0.256435
7 O 1 6.287235 -0.287235
8 O 1 6.301916 -0.301916
9 O 1 6.330840 -0.330840
10 O 1 6.307855 -0.307855
11 O 1 6.258617 -0.258617
12 O 1 6.289776 -0.289776
13 O 1 6.270111 -0.270111
14 O 1 6.310015 -0.310015
15 O 1 6.280730 -0.280730
16 O 1 6.231723 -0.231723
17 O 1 6.212858 -0.212858
18 O 1 6.293439 -0.293439
19 O 1 6.308084 -0.308084
20 O 1 6.282062 -0.282062
21 O 1 6.264420 -0.264420
22 O 1 6.281626 -0.281626
23 O 1 6.297384 -0.297384
24 O 1 6.282798 -0.282798
25 O 1 6.323373 -0.323373
26 O 1 6.291430 -0.291430
27 O 1 6.302749 -0.302749
28 O 1 6.304989 -0.304989
29 O 1 6.267401 -0.267401
30 O 1 6.276578 -0.276578
31 O 1 6.259991 -0.259991
32 O 1 6.324539 -0.324539
33 O 1 6.241373 -0.241373
34 O 1 6.265179 -0.265179
35 O 1 6.261352 -0.261352
36 O 1 6.278084 -0.278084
37 O 1 6.289360 -0.289360
38 O 1 6.302291 -0.302291
39 O 1 6.246348 -0.246348
40 O 1 6.269698 -0.269698
41 O 1 6.327062 -0.327062
42 O 1 6.318504 -0.318504
43 O 1 6.294704 -0.294704
44 O 1 6.281680 -0.281680
45 O 1 6.283092 -0.283092
46 O 1 6.300049 -0.300049
47 O 1 6.286352 -0.286352
48 O 1 6.207573 -0.207573
49 O 1 6.267760 -0.267760
50 O 1 6.287177 -0.287177
51 O 1 6.275980 -0.275980
52 O 1 6.277919 -0.277919
53 O 1 6.284630 -0.284630
54 O 1 6.240443 -0.240443
55 O 1 6.289790 -0.289790
56 O 1 6.261132 -0.261132
57 O 1 6.257083 -0.257083
58 O 1 6.263107 -0.263107
59 O 1 6.299966 -0.299966
60 O 1 6.249153 -0.249153
61 O 1 6.312674 -0.312674
62 O 1 6.340231 -0.340231
63 O 1 6.253217 -0.253217
64 O 1 6.254765 -0.254765
65 O 1 6.295952 -0.295952
66 O 1 6.292837 -0.292837
67 O 1 6.295114 -0.295114
68 O 1 6.299759 -0.299759
69 O 1 6.412890 -0.412890
70 O 1 6.265584 -0.265584
71 O 1 6.314614 -0.314614
72 O 1 6.310853 -0.310853
73 O 1 6.258661 -0.258661
74 O 1 6.287417 -0.287417
75 O 1 6.301931 -0.301931
76 O 1 6.270285 -0.270285
77 O 1 6.332270 -0.332270
78 O 1 6.272747 -0.272747
79 O 1 6.252987 -0.252987
80 O 1 6.311145 -0.311145
81 O 1 6.223294 -0.223294
82 O 1 6.289519 -0.289519
83 O 1 6.323407 -0.323407
84 O 1 6.333998 -0.333998
85 O 1 6.265452 -0.265452
86 O 1 6.320034 -0.320034
87 O 1 6.316153 -0.316153
88 O 1 6.267214 -0.267214
89 O 1 6.232834 -0.232834
90 O 1 6.257225 -0.257225
91 O 1 6.291243 -0.291243
92 O 1 6.285943 -0.285943
93 O 1 6.243788 -0.243788
94 O 1 6.324785 -0.324785
95 O 1 6.240136 -0.240136
96 O 1 6.268037 -0.268037
97 O 1 6.277221 -0.277221
98 O 1 6.285263 -0.285263
99 O 1 6.298876 -0.298876
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645 H 2 0.895170 0.104830
646 H 2 0.845843 0.154157
647 H 2 0.836875 0.163125
648 H 2 0.850413 0.149587
649 H 2 0.840162 0.159838
650 H 2 0.837271 0.162729
651 H 2 0.867547 0.132453
652 H 2 0.859875 0.140125
653 H 2 0.859632 0.140368
654 H 2 0.822530 0.177470
655 H 2 0.868985 0.131015
656 H 2 0.843445 0.156555
657 H 2 0.885268 0.114732
658 H 2 0.887884 0.112116
659 H 2 0.822568 0.177432
660 H 2 0.867702 0.132298
661 H 2 0.841990 0.158010
662 H 2 0.834638 0.165362
663 H 2 0.853139 0.146861
664 H 2 0.871816 0.128184
665 H 2 0.831401 0.168599
666 H 2 0.857324 0.142676
667 H 2 0.885075 0.114925
668 H 2 0.838922 0.161078
669 H 2 0.888001 0.111999
670 H 2 0.882129 0.117871
671 H 2 0.839657 0.160343
672 H 2 0.865287 0.134713
673 H 2 0.884965 0.115035
674 H 2 0.853830 0.146170
675 H 2 0.864200 0.135800
676 H 2 0.836476 0.163524
677 H 2 0.831703 0.168297
678 H 2 0.839172 0.160828
679 H 2 0.848029 0.151971
680 H 2 0.862290 0.137710
681 H 2 0.864645 0.135355
682 H 2 0.839328 0.160672
683 H 2 0.832103 0.167897
684 H 2 0.833753 0.166247
685 H 2 0.815221 0.184779
686 H 2 0.863295 0.136705
687 H 2 0.863858 0.136142
688 H 2 0.885403 0.114597
689 H 2 0.848495 0.151505
690 H 2 0.864364 0.135636
691 H 2 0.852625 0.147375
692 H 2 0.876781 0.123219
693 H 2 0.832846 0.167154
694 H 2 0.855375 0.144625
695 H 2 0.831211 0.168789
696 H 2 0.839192 0.160808
697 H 2 0.886217 0.113783
698 H 2 0.861615 0.138385
699 H 2 0.844807 0.155193
700 H 2 0.830965 0.169035
701 H 2 0.883239 0.116761
702 H 2 0.870077 0.129923
703 H 2 0.843559 0.156441
704 H 2 0.847044 0.152956
705 H 2 0.855836 0.144164
706 H 2 0.857093 0.142907
707 H 2 0.855457 0.144543
708 H 2 0.863270 0.136730
709 H 2 0.862797 0.137203
710 H 2 0.842532 0.157468
711 H 2 0.850053 0.149947
712 H 2 0.851084 0.148916
713 H 2 0.857586 0.142414
714 H 2 0.863583 0.136417
715 H 2 0.839550 0.160450
716 H 2 0.855379 0.144621
717 H 2 0.871761 0.128239
718 H 2 0.845355 0.154645
719 H 2 0.846497 0.153503
720 H 2 0.880397 0.119603
721 H 2 0.835110 0.164890
722 H 2 0.870776 0.129224
723 H 2 0.843931 0.156069
724 H 2 0.854067 0.145933
725 H 2 0.874987 0.125013
726 H 2 0.849838 0.150162
727 H 2 0.845575 0.154425
728 H 2 0.858867 0.141133
729 H 2 0.880691 0.119309
730 H 2 0.882220 0.117780
731 H 2 0.857700 0.142300
732 H 2 0.868832 0.131168
733 H 2 0.850776 0.149224
734 H 2 0.881184 0.118816
735 H 2 0.843347 0.156653
736 H 2 0.870849 0.129151
737 H 2 0.871730 0.128270
738 H 2 0.886149 0.113851
739 H 2 0.824339 0.175661
740 H 2 0.824084 0.175916
741 H 2 0.834820 0.165180
742 H 2 0.832245 0.167755
743 H 2 0.862794 0.137206
744 H 2 0.851800 0.148200
745 H 2 0.870222 0.129778
746 H 2 0.862191 0.137809
747 H 2 0.860545 0.139455
748 H 2 0.875339 0.124661
749 H 2 0.812944 0.187056
750 H 2 0.833271 0.166729
751 H 2 0.847486 0.152514
752 H 2 0.846154 0.153846
753 H 2 0.846675 0.153325
754 H 2 0.845104 0.154896
755 H 2 0.885315 0.114685
756 H 2 0.868479 0.131521
757 H 2 0.850590 0.149410
758 H 2 0.872352 0.127648
759 H 2 0.828231 0.171769
760 H 2 0.817870 0.182130
761 H 2 0.846271 0.153729
762 H 2 0.882988 0.117012
763 H 2 0.867478 0.132522
764 H 2 0.868249 0.131751
765 H 2 0.863000 0.137000
766 H 2 0.862311 0.137689
767 H 2 0.866905 0.133095
768 H 2 0.877816 0.122184
769 H 2 0.861265 0.138735
770 H 2 0.843890 0.156110
771 H 2 0.877462 0.122538
772 H 2 0.867190 0.132810
773 H 2 0.823190 0.176810
774 H 2 0.842107 0.157893
775 H 2 0.866710 0.133290
776 H 2 0.848864 0.151136
777 H 2 0.842083 0.157917
778 H 2 0.855077 0.144923
779 H 2 0.858343 0.141657
780 H 2 0.846662 0.153338
781 H 2 0.855052 0.144948
782 H 2 0.876950 0.123050
783 H 2 0.832188 0.167812
784 H 2 0.874402 0.125598
785 H 2 0.842349 0.157651
786 H 2 0.870048 0.129952
787 H 2 0.866249 0.133751
788 H 2 0.884709 0.115291
789 H 2 0.844836 0.155164
790 H 2 0.862404 0.137596
791 H 2 0.858654 0.141346
792 H 2 0.840574 0.159426
793 H 2 0.847894 0.152106
794 H 2 0.850278 0.149722
795 H 2 0.847288 0.152712
796 H 2 0.879193 0.120807
797 H 2 0.846268 0.153732
798 H 2 0.871981 0.128019
799 H 2 0.881904 0.118096
800 H 2 0.852458 0.147542
801 H 2 0.842743 0.157257
802 H 2 0.837902 0.162098
803 H 2 0.853842 0.146158
804 H 2 0.814954 0.185046
805 H 2 0.851886 0.148114
806 H 2 0.861692 0.138308
807 H 2 0.868596 0.131404
808 H 2 0.852871 0.147129
809 H 2 0.855731 0.144269
810 H 2 0.834464 0.165536
811 H 2 0.891160 0.108840
812 H 2 0.850347 0.149653
813 H 2 0.844392 0.155608
814 H 2 0.836863 0.163137
815 H 2 0.853545 0.146455
816 H 2 0.830685 0.169315
817 H 2 0.860304 0.139696
818 H 2 0.870115 0.129885
819 H 2 0.838931 0.161069
820 H 2 0.867464 0.132536
821 H 2 0.872988 0.127012
822 H 2 0.855938 0.144062
823 H 2 0.871271 0.128729
824 H 2 0.861261 0.138739
825 H 2 0.868634 0.131366
826 H 2 0.849989 0.150011
827 H 2 0.847962 0.152038
828 H 2 0.873901 0.126099
829 H 2 0.824090 0.175910
830 H 2 0.847076 0.152924
831 H 2 0.873509 0.126491
832 H 2 0.882271 0.117729
833 H 2 0.875071 0.124929
834 H 2 0.879561 0.120439
835 H 2 0.845624 0.154376
836 H 2 0.859561 0.140439
837 H 2 0.865243 0.134757
838 H 2 0.873180 0.126820
839 H 2 0.894594 0.105406
840 H 2 0.880054 0.119946
841 H 2 0.851301 0.148699
842 H 2 0.835329 0.164671
843 H 2 0.862662 0.137338
844 H 2 0.844527 0.155473
845 H 2 0.842890 0.157110
846 H 2 0.841508 0.158492
847 H 2 0.895859 0.104141
848 H 2 0.858640 0.141360
849 H 2 0.837534 0.162466
850 H 2 0.851087 0.148913
851 H 2 0.860270 0.139730
852 H 2 0.849544 0.150456
853 H 2 0.827528 0.172472
854 H 2 0.850243 0.149757
855 H 2 0.867545 0.132455
856 H 2 0.846627 0.153373
857 H 2 0.880472 0.119528
858 H 2 0.827424 0.172576
859 H 2 0.842991 0.157009
860 H 2 0.861554 0.138446
861 H 2 0.834828 0.165172
862 H 2 0.837810 0.162190
863 H 2 0.866098 0.133902
864 H 2 0.811836 0.188164
865 H 2 0.849038 0.150962
866 H 2 0.856258 0.143742
867 H 2 0.875681 0.124319
868 H 2 0.858380 0.141620
869 H 2 0.838166 0.161834
870 H 2 0.857976 0.142024
871 H 2 0.847771 0.152229
872 H 2 0.839471 0.160529
873 H 2 0.858345 0.141655
874 H 2 0.862048 0.137952
875 H 2 0.859586 0.140414
876 H 2 0.879673 0.120327
877 H 2 0.875333 0.124667
878 H 2 0.877851 0.122149
879 H 2 0.847916 0.152084
880 H 2 0.837503 0.162497
881 H 2 0.858332 0.141668
882 H 2 0.852651 0.147349
883 H 2 0.862984 0.137016
884 H 2 0.844792 0.155208
885 H 2 0.860670 0.139330
886 H 2 0.836553 0.163447
887 H 2 0.863171 0.136829
888 H 2 0.871341 0.128659
889 H 2 0.859739 0.140261
890 H 2 0.834787 0.165213
891 H 2 0.879505 0.120495
892 H 2 0.837516 0.162484
893 H 2 0.859811 0.140189
894 H 2 0.881392 0.118608
895 H 2 0.862435 0.137565
896 H 2 0.862592 0.137408
897 H 2 0.860704 0.139296
898 H 2 0.886453 0.113547
899 H 2 0.887718 0.112282
900 H 2 0.853742 0.146258
901 H 2 0.898094 0.101906
902 H 2 0.852406 0.147594
903 H 2 0.847964 0.152036
904 H 2 0.847774 0.152226
905 H 2 0.891003 0.108997
906 H 2 0.854176 0.145824
907 H 2 0.852357 0.147643
908 H 2 0.850798 0.149202
909 H 2 0.865081 0.134919
910 H 2 0.844083 0.155917
911 H 2 0.831457 0.168543
912 H 2 0.857856 0.142144
913 H 2 0.863466 0.136534
914 H 2 0.863401 0.136599
915 H 2 0.882704 0.117296
916 H 2 0.857326 0.142674
917 H 2 0.839942 0.160058
918 H 2 0.833555 0.166445
919 H 2 0.872705 0.127295
920 H 2 0.866959 0.133041
921 H 2 0.853580 0.146420
922 H 2 0.847078 0.152922
923 H 2 0.844198 0.155802
924 H 2 0.840662 0.159338
925 H 2 0.872200 0.127800
926 H 2 0.879097 0.120903
927 H 2 0.857743 0.142257
928 H 2 0.876281 0.123719
929 H 2 0.852135 0.147865
930 H 2 0.869616 0.130384
931 H 2 0.835297 0.164703
932 H 2 0.853973 0.146027
933 H 2 0.850592 0.149408
934 H 2 0.860969 0.139031
935 H 2 0.865134 0.134866
936 H 2 0.872613 0.127387
937 H 2 0.865540 0.134460
938 H 2 0.862120 0.137880
939 H 2 0.834593 0.165407
940 H 2 0.882116 0.117884
941 H 2 0.849611 0.150389
942 H 2 0.850740 0.149260
943 H 2 0.848906 0.151094
944 H 2 0.840401 0.159599
945 H 2 0.892361 0.107639
946 H 2 0.855728 0.144272
947 H 2 0.848769 0.151231
948 H 2 0.858941 0.141059
949 H 2 0.892346 0.107654
950 H 2 0.860554 0.139446
951 H 2 0.847874 0.152126
952 H 2 0.857367 0.142633
953 H 2 0.854006 0.145994
954 H 2 0.846614 0.153386
955 H 2 0.827011 0.172989
956 H 2 0.838093 0.161907
957 H 2 0.868235 0.131765
958 H 2 0.866259 0.133741
959 H 2 0.846136 0.153864
960 H 2 0.859607 0.140393
961 H 2 0.846816 0.153184
962 H 2 0.887959 0.112041
963 H 2 0.856401 0.143599
964 H 2 0.867178 0.132822
965 H 2 0.868347 0.131653
966 H 2 0.849220 0.150780
967 H 2 0.863631 0.136369
968 H 2 0.869777 0.130223
969 H 2 0.845552 0.154448
970 H 2 0.886710 0.113290
971 H 2 0.838208 0.161792
972 H 2 0.861916 0.138084
973 H 2 0.864595 0.135405
974 H 2 0.846817 0.153183
975 H 2 0.854571 0.145429
976 H 2 0.873389 0.126611
977 H 2 0.849970 0.150030
978 H 2 0.847040 0.152960
979 H 2 0.876363 0.123637
980 H 2 0.868347 0.131653
981 H 2 0.853307 0.146693
982 H 2 0.822910 0.177090
983 H 2 0.841764 0.158236
984 H 2 0.872038 0.127962
985 H 2 0.853715 0.146285
986 H 2 0.866099 0.133901
987 H 2 0.862164 0.137836
988 H 2 0.835932 0.164068
989 H 2 0.885712 0.114288
990 H 2 0.868415 0.131585
991 H 2 0.840056 0.159944
992 H 2 0.876837 0.123163
993 H 2 0.836496 0.163504
994 H 2 0.860780 0.139220
995 H 2 0.843286 0.156714
996 H 2 0.858099 0.141901
997 H 2 0.868332 0.131668
998 H 2 0.877999 0.122001
999 H 2 0.887378 0.112622
1000 H 2 0.850095 0.149905
1001 H 2 0.863687 0.136313
1002 H 2 0.861830 0.138170
1003 H 2 0.852824 0.147176
1004 H 2 0.851191 0.148809
1005 H 2 0.884612 0.115388
1006 H 2 0.869354 0.130646
1007 H 2 0.858224 0.141776
1008 H 2 0.828755 0.171245
1009 H 2 0.848681 0.151319
1010 H 2 0.860770 0.139230
1011 H 2 0.846868 0.153132
1012 H 2 0.868930 0.131070
1013 H 2 0.840751 0.159249
1014 H 2 0.854130 0.145870
1015 H 2 0.887451 0.112549
1016 H 2 0.871271 0.128729
1017 H 2 0.846960 0.153040
1018 H 2 0.845246 0.154754
1019 H 2 0.880092 0.119908
1020 H 2 0.859459 0.140541
1021 H 2 0.855014 0.144986
1022 H 2 0.842144 0.157856
1023 H 2 0.836259 0.163741
1024 H 2 0.868132 0.131868
1025 H 2 0.846305 0.153695
1026 H 2 0.867804 0.132196
1027 H 2 0.848907 0.151093
1028 H 2 0.830368 0.169632
1029 H 2 0.853464 0.146536
1030 H 2 0.856219 0.143781
1031 H 2 0.852052 0.147948
1032 H 2 0.858272 0.141728
1033 H 2 0.857881 0.142119
1034 H 2 0.864630 0.135370
1035 H 2 0.865619 0.134381
1036 H 2 0.854456 0.145544
1037 H 2 0.842974 0.157026
1038 H 2 0.861767 0.138233
1039 H 2 0.878860 0.121140
1040 H 2 0.839016 0.160984
1041 H 2 0.865942 0.134058
1042 H 2 0.872802 0.127198
1043 H 2 0.834786 0.165214
1044 H 2 0.853351 0.146649
1045 H 2 0.866649 0.133351
1046 H 2 0.886877 0.113123
1047 H 2 0.865668 0.134332
1048 H 2 0.872630 0.127370
1049 H 2 0.867530 0.132470
1050 H 2 0.867954 0.132046
1051 H 2 0.844634 0.155366
1052 H 2 0.871481 0.128519
1053 H 2 0.856350 0.143650
1054 H 2 0.869004 0.130996
1055 H 2 0.862102 0.137898
1056 H 2 0.842103 0.157897
1057 H 2 0.838347 0.161653
1058 H 2 0.833811 0.166189
1059 H 2 0.874791 0.125209
1060 H 2 0.868787 0.131213
1061 H 2 0.865774 0.134226
1062 H 2 0.873204 0.126796
1063 H 2 0.850691 0.149309
1064 H 2 0.887592 0.112408
1065 H 2 0.868500 0.131500
1066 H 2 0.886319 0.113681
1067 H 2 0.844888 0.155112
1068 H 2 0.879326 0.120674
1069 H 2 0.871201 0.128799
1070 H 2 0.866050 0.133950
1071 H 2 0.854282 0.145718
1072 H 2 0.867336 0.132664
1073 H 2 0.830813 0.169187
1074 H 2 0.817459 0.182541
1075 H 2 0.849396 0.150604
1076 H 2 0.850452 0.149548
1077 H 2 0.865078 0.134922
1078 H 2 0.878700 0.121300
1079 H 2 0.864854 0.135146
1080 H 2 0.877420 0.122580
1081 H 2 0.874389 0.125611
1082 H 2 0.865771 0.134229
1083 H 2 0.873485 0.126515
1084 H 2 0.888107 0.111893
1085 H 2 0.867910 0.132090
1086 H 2 0.874644 0.125356
1087 H 2 0.867272 0.132728
1088 H 2 0.840820 0.159180
1089 H 2 0.868613 0.131387
1090 H 2 0.885035 0.114965
1091 H 2 0.837555 0.162445
1092 H 2 0.858721 0.141279
1093 H 2 0.878930 0.121070
1094 H 2 0.844137 0.155863
1095 H 2 0.887843 0.112157
1096 H 2 0.869663 0.130337
1097 H 2 0.842520 0.157480
1098 H 2 0.853525 0.146475
1099 H 2 0.843063 0.156937
1100 H 2 0.856099 0.143901
1101 H 2 0.859706 0.140294
1102 H 2 0.868385 0.131615
1103 H 2 0.837021 0.162979
1104 H 2 0.837376 0.162624
1105 H 2 0.884144 0.115856
1106 H 2 0.877298 0.122702
1107 H 2 0.836157 0.163843
1108 H 2 0.845853 0.154147
1109 H 2 0.869561 0.130439
1110 H 2 0.866405 0.133595
1111 H 2 0.845075 0.154925
1112 H 2 0.859997 0.140003
1113 H 2 0.859406 0.140594
1114 H 2 0.846545 0.153455
1115 H 2 0.885524 0.114476
1116 H 2 0.873110 0.126890
1117 H 2 0.856678 0.143322
1118 H 2 0.861159 0.138841
1119 H 2 0.872202 0.127798
1120 H 2 0.860194 0.139806
1121 H 2 0.856173 0.143827
1122 H 2 0.850383 0.149617
1123 H 2 0.837314 0.162686
1124 H 2 0.850195 0.149805
1125 H 2 0.860786 0.139214
1126 H 2 0.875166 0.124834
1127 H 2 0.862255 0.137745
1128 H 2 0.851894 0.148106
1129 H 2 0.848296 0.151704
1130 H 2 0.857728 0.142272
1131 H 2 0.861028 0.138972
1132 H 2 0.847501 0.152499
1133 H 2 0.836194 0.163806
1134 H 2 0.887848 0.112152
1135 H 2 0.867563 0.132437
1136 H 2 0.847253 0.152747
1137 H 2 0.860375 0.139625
1138 H 2 0.866037 0.133963
1139 H 2 0.862900 0.137100
1140 H 2 0.864895 0.135105
1141 H 2 0.863551 0.136449
1142 H 2 0.842600 0.157400
1143 H 2 0.885745 0.114255
1144 H 2 0.874813 0.125187
1145 H 2 0.826532 0.173468
1146 H 2 0.854019 0.145981
1147 H 2 0.851796 0.148204
1148 H 2 0.822313 0.177687
1149 H 2 0.848305 0.151695
1150 H 2 0.850468 0.149532
1151 H 2 0.829899 0.170101
1152 H 2 0.868232 0.131768
1153 H 2 0.860137 0.139863
1154 H 2 0.851795 0.148205
1155 H 2 0.870696 0.129304
1156 H 2 0.848746 0.151254
1157 H 2 0.841854 0.158146
1158 H 2 0.840304 0.159696
1159 H 2 0.845410 0.154590
1160 H 2 0.872885 0.127115
1161 H 2 0.881158 0.118842
1162 H 2 0.875004 0.124996
1163 H 2 0.856706 0.143294
1164 H 2 0.844245 0.155755
1165 H 2 0.853735 0.146265
1166 H 2 0.846388 0.153612
1167 H 2 0.870079 0.129921
1168 H 2 0.837484 0.162516
1169 H 2 0.845389 0.154611
1170 H 2 0.882519 0.117481
1171 H 2 0.859338 0.140662
1172 H 2 0.839165 0.160835
1173 H 2 0.836201 0.163799
1174 H 2 0.871171 0.128829
1175 H 2 0.874853 0.125147
1176 H 2 0.867299 0.132701
1177 H 2 0.875492 0.124508
1178 H 2 0.850738 0.149262
1179 H 2 0.863387 0.136613
1180 H 2 0.853295 0.146705
1181 H 2 0.851069 0.148931
1182 H 2 0.844542 0.155458
1183 H 2 0.838966 0.161034
1184 H 2 0.856000 0.144000
1185 H 2 0.830385 0.169615
1186 H 2 0.850040 0.149960
1187 H 2 0.863978 0.136022
1188 H 2 0.867555 0.132445
1189 H 2 0.847722 0.152278
1190 H 2 0.808771 0.191229
1191 H 2 0.877445 0.122555
1192 H 2 0.871726 0.128274
1193 H 2 0.854787 0.145213
1194 H 2 0.852947 0.147053
1195 H 2 0.878550 0.121450
1196 H 2 0.858709 0.141291
1197 H 2 0.863274 0.136726
1198 H 2 0.864009 0.135991
1199 H 2 0.842607 0.157393
1200 H 2 0.872811 0.127189
1201 H 2 0.852205 0.147795
1202 H 2 0.842229 0.157771
1203 H 2 0.869322 0.130678
1204 H 2 0.869170 0.130830
1205 H 2 0.878988 0.121012
1206 H 2 0.858823 0.141177
1207 H 2 0.860604 0.139396
1208 H 2 0.856293 0.143707
1209 H 2 0.854009 0.145991
1210 H 2 0.858236 0.141764
1211 H 2 0.841926 0.158074
1212 H 2 0.841255 0.158745
1213 H 2 0.869657 0.130343
1214 H 2 0.840255 0.159745
1215 H 2 0.837080 0.162920
1216 H 2 0.853905 0.146095
1217 H 2 0.851766 0.148234
1218 H 2 0.856122 0.143878
1219 H 2 0.873388 0.126612
1220 H 2 0.869555 0.130445
1221 H 2 0.892060 0.107940
1222 H 2 0.897943 0.102057
1223 H 2 0.855932 0.144068
1224 H 2 0.879059 0.120941
1225 H 2 0.899433 0.100567
1226 H 2 0.860803 0.139197
1227 H 2 0.862128 0.137872
1228 H 2 0.840649 0.159351
1229 H 2 0.825205 0.174795
1230 H 2 0.892256 0.107744
1231 H 2 0.866706 0.133294
1232 H 2 0.864375 0.135625
1233 H 2 0.858228 0.141772
1234 H 2 0.882592 0.117408
1235 H 2 0.870338 0.129662
1236 H 2 0.865946 0.134054
1237 H 2 0.833245 0.166755
1238 H 2 0.873942 0.126058
1239 H 2 0.864406 0.135594
1240 H 2 0.860338 0.139662
1241 H 2 0.854323 0.145677
1242 H 2 0.846065 0.153935
1243 H 2 0.844178 0.155822
1244 H 2 0.835873 0.164127
1245 H 2 0.855536 0.144464
1246 H 2 0.844880 0.155120
1247 H 2 0.862769 0.137231
1248 H 2 0.848511 0.151489
1249 H 2 0.873094 0.126906
1250 H 2 0.883201 0.116799
1251 H 2 0.873759 0.126241
1252 H 2 0.853690 0.146310
1253 H 2 0.833666 0.166334
1254 H 2 0.841770 0.158230
1255 H 2 0.845106 0.154894
1256 H 2 0.870098 0.129902
1257 H 2 0.881316 0.118684
1258 H 2 0.845046 0.154954
1259 H 2 0.858170 0.141830
1260 H 2 0.846481 0.153519
1261 H 2 0.862795 0.137205
1262 H 2 0.875072 0.124928
1263 H 2 0.894111 0.105889
1264 H 2 0.858268 0.141732
1265 H 2 0.840691 0.159309
1266 H 2 0.838303 0.161697
1267 H 2 0.860164 0.139836
1268 H 2 0.881156 0.118844
1269 H 2 0.894103 0.105897
1270 H 2 0.871829 0.128171
1271 H 2 0.851437 0.148563
1272 H 2 0.824675 0.175325
1273 H 2 0.830313 0.169687
1274 H 2 0.849527 0.150473
1275 H 2 0.848898 0.151102
1276 H 2 0.852277 0.147723
1277 H 2 0.872268 0.127732
1278 H 2 0.889684 0.110316
1279 H 2 0.848598 0.151402
1280 H 2 0.843024 0.156976
1281 H 2 0.885270 0.114730
1282 H 2 0.837220 0.162780
1283 H 2 0.859785 0.140215
1284 H 2 0.882157 0.117843
1285 H 2 0.869458 0.130542
1286 H 2 0.882728 0.117272
1287 H 2 0.865551 0.134449
1288 H 2 0.863021 0.136979
1289 H 2 0.880973 0.119027
1290 H 2 0.862002 0.137998
1291 H 2 0.883716 0.116284
1292 H 2 0.845583 0.154417
1293 H 2 0.837642 0.162358
1294 H 2 0.840474 0.159526
1295 H 2 0.871267 0.128733
1296 H 2 0.861968 0.138032
1297 H 2 0.884194 0.115806
1298 H 2 0.881019 0.118981
1299 H 2 0.839050 0.160950
1300 H 2 0.845397 0.154603
1301 H 2 0.842000 0.158000
1302 H 2 0.862780 0.137220
1303 H 2 0.887695 0.112305
1304 H 2 0.884762 0.115238
1305 H 2 0.868764 0.131236
1306 H 2 0.883526 0.116474
1307 H 2 0.864873 0.135127
1308 H 2 0.815538 0.184462
1309 H 2 0.862971 0.137029
1310 H 2 0.835835 0.164165
1311 H 2 0.857379 0.142621
1312 H 2 0.833222 0.166778
1313 H 2 0.837479 0.162521
1314 H 2 0.872020 0.127980
1315 H 2 0.855856 0.144144
1316 H 2 0.789046 0.210954
1317 H 2 0.873416 0.126584
1318 H 2 0.874433 0.125567
1319 H 2 0.849954 0.150046
1320 H 2 0.849197 0.150803
1321 H 2 0.860797 0.139203
1322 H 2 0.867686 0.132314
1323 H 2 0.852368 0.147632
1324 H 2 0.833684 0.166316
1325 H 2 0.864367 0.135633
1326 H 2 0.852565 0.147435
1327 H 2 0.872691 0.127309
1328 H 2 0.860270 0.139730
1329 H 2 0.854525 0.145475
1330 H 2 0.846782 0.153218
1331 H 2 0.849247 0.150753
1332 H 2 0.855395 0.144605
1333 H 2 0.874151 0.125849
1334 H 2 0.855377 0.144623
1335 H 2 0.855564 0.144436
1336 H 2 0.822006 0.177994
1337 H 2 0.862478 0.137522
1338 H 2 0.877411 0.122589
1339 H 2 0.860640 0.139360
1340 H 2 0.857447 0.142553
1341 H 2 0.886067 0.113933
1342 H 2 0.872875 0.127125
1343 H 2 0.847471 0.152529
1344 H 2 0.799216 0.200784
1345 H 2 0.845137 0.154863
1346 H 2 0.856209 0.143791
1347 H 2 0.857968 0.142032
1348 H 2 0.820475 0.179525
1349 H 2 0.863956 0.136044
1350 H 2 0.841628 0.158372
1351 H 2 0.872892 0.127108
1352 H 2 0.845621 0.154379
1353 H 2 0.824869 0.175131
1354 H 2 0.857991 0.142009
1355 H 2 0.842982 0.157018
1356 H 2 0.885475 0.114525
1357 H 2 0.866839 0.133161
1358 H 2 0.858831 0.141169
1359 H 2 0.862225 0.137775
1360 H 2 0.854683 0.145317
1361 H 2 0.877517 0.122483
1362 H 2 0.875345 0.124655
1363 H 2 0.874855 0.125145
1364 H 2 0.855334 0.144666
1365 H 2 0.859841 0.140159
1366 H 2 0.839268 0.160732
1367 H 2 0.901510 0.098490
1368 H 2 0.859924 0.140076
1369 H 2 0.848968 0.151032
1370 H 2 0.872324 0.127676
1371 H 2 0.801469 0.198531
1372 H 2 0.824062 0.175938
1373 H 2 0.850427 0.149573
1374 H 2 0.836203 0.163797
1375 H 2 0.847772 0.152228
1376 H 2 0.877486 0.122514
1377 H 2 0.877913 0.122087
1378 H 2 0.874501 0.125499
1379 H 2 0.870663 0.129337
1380 H 2 0.847704 0.152296
1381 H 2 0.845334 0.154666
1382 H 2 0.846721 0.153279
1383 H 2 0.868597 0.131403
1384 H 2 0.859460 0.140540
1385 H 2 0.848479 0.151521
1386 H 2 0.880375 0.119625
1387 H 2 0.837229 0.162771
1388 H 2 0.881728 0.118272
1389 H 2 0.852640 0.147360
1390 H 2 0.847530 0.152470
1391 H 2 0.868941 0.131059
1392 H 2 0.867902 0.132098
1393 H 2 0.854594 0.145406
1394 H 2 0.830811 0.169189
1395 H 2 0.868349 0.131651
1396 H 2 0.867999 0.132001
1397 H 2 0.844813 0.155187
1398 H 2 0.873273 0.126727
1399 H 2 0.856167 0.143833
1400 H 2 0.884320 0.115680
1401 H 2 0.848831 0.151169
1402 H 2 0.854027 0.145973
1403 H 2 0.894027 0.105973
1404 H 2 0.835320 0.164680
1405 H 2 0.846821 0.153179
1406 H 2 0.874703 0.125297
1407 H 2 0.850645 0.149355
1408 H 2 0.847879 0.152121
1409 H 2 0.846994 0.153006
1410 H 2 0.859439 0.140561
1411 H 2 0.811560 0.188440
1412 H 2 0.847059 0.152941
1413 H 2 0.867265 0.132735
1414 H 2 0.849741 0.150259
1415 H 2 0.834004 0.165996
1416 H 2 0.858018 0.141982
1417 H 2 0.858925 0.141075
1418 H 2 0.832707 0.167293
1419 H 2 0.876506 0.123494
1420 H 2 0.838999 0.161001
1421 H 2 0.857582 0.142418
1422 H 2 0.841778 0.158222
1423 H 2 0.858345 0.141655
1424 H 2 0.820527 0.179473
1425 H 2 0.871303 0.128697
1426 H 2 0.857987 0.142013
1427 H 2 0.867478 0.132522
1428 H 2 0.853041 0.146959
1429 H 2 0.857403 0.142597
1430 H 2 0.876001 0.123999
1431 H 2 0.877136 0.122864
1432 H 2 0.878953 0.121047
1433 H 2 0.868139 0.131861
1434 H 2 0.857467 0.142533
1435 H 2 0.854123 0.145877
1436 H 2 0.859268 0.140732
1437 H 2 0.847716 0.152284
1438 H 2 0.839564 0.160436
1439 H 2 0.863378 0.136622
1440 H 2 0.876306 0.123694
1441 H 2 0.881594 0.118406
1442 H 2 0.856965 0.143035
1443 H 2 0.850027 0.149973
1444 H 2 0.840212 0.159788
1445 H 2 0.846572 0.153428
1446 H 2 0.888460 0.111540
1447 H 2 0.829570 0.170430
1448 H 2 0.884657 0.115343
1449 H 2 0.866552 0.133448
1450 H 2 0.878046 0.121954
1451 H 2 0.863382 0.136618
1452 H 2 0.866168 0.133832
1453 H 2 0.882127 0.117873
1454 H 2 0.856963 0.143037
1455 H 2 0.878441 0.121559
1456 H 2 0.863081 0.136919
1457 H 2 0.856538 0.143462
1458 H 2 0.839631 0.160369
1459 H 2 0.855459 0.144541
1460 H 2 0.843610 0.156390
1461 H 2 0.883311 0.116689
1462 H 2 0.850417 0.149583
1463 H 2 0.872921 0.127079
1464 H 2 0.843614 0.156386
1465 H 2 0.864878 0.135122
1466 H 2 0.833322 0.166678
1467 H 2 0.835959 0.164041
1468 H 2 0.879911 0.120089
1469 H 2 0.867368 0.132632
1470 H 2 0.869346 0.130654
1471 H 2 0.867223 0.132777
1472 H 2 0.869978 0.130022
1473 H 2 0.851090 0.148910
1474 H 2 0.877677 0.122323
1475 H 2 0.859076 0.140924
1476 H 2 0.857389 0.142611
1477 H 2 0.863885 0.136115
1478 H 2 0.827237 0.172763
1479 H 2 0.864781 0.135219
1480 H 2 0.873415 0.126585
1481 H 2 0.880925 0.119075
1482 H 2 0.843424 0.156576
1483 H 2 0.836409 0.163591
1484 H 2 0.846643 0.153357
1485 H 2 0.887207 0.112793
1486 H 2 0.859434 0.140566
1487 H 2 0.878646 0.121354
1488 H 2 0.894552 0.105448
1489 H 2 0.876857 0.123143
1490 H 2 0.880205 0.119795
1491 H 2 0.866239 0.133761
1492 H 2 0.847237 0.152763
1493 H 2 0.849837 0.150163
1494 H 2 0.862304 0.137696
1495 H 2 0.846646 0.153354
1496 H 2 0.842561 0.157439
1497 H 2 0.880672 0.119328
1498 H 2 0.861255 0.138745
1499 H 2 0.844554 0.155446
1500 H 2 0.843828 0.156172
1501 H 2 0.844008 0.155992
1502 H 2 0.884448 0.115552
1503 H 2 0.848357 0.151643
1504 H 2 0.860517 0.139483
1505 H 2 0.882695 0.117305
1506 H 2 0.857139 0.142861
1507 H 2 0.882973 0.117027
1508 H 2 0.848901 0.151099
1509 H 2 0.857414 0.142586
1510 H 2 0.850752 0.149248
1511 H 2 0.872613 0.127387
1512 H 2 0.863420 0.136580
1513 H 2 0.855878 0.144122
1514 H 2 0.883210 0.116790
1515 H 2 0.887177 0.112823
1516 H 2 0.879940 0.120060
1517 H 2 0.845626 0.154374
1518 H 2 0.856607 0.143393
1519 H 2 0.882073 0.117927
1520 H 2 0.865569 0.134431
1521 H 2 0.822301 0.177699
1522 H 2 0.858925 0.141075
1523 H 2 0.848625 0.151375
1524 H 2 0.855860 0.144140
1525 H 2 0.857933 0.142067
1526 H 2 0.825278 0.174722
1527 H 2 0.841902 0.158098
1528 H 2 0.854833 0.145167
1529 H 2 0.892100 0.107900
1530 H 2 0.854766 0.145234
1531 H 2 0.875106 0.124894
1532 H 2 0.868150 0.131850
1533 H 2 0.857884 0.142116
1534 H 2 0.857209 0.142791
1535 H 2 0.871673 0.128327
1536 H 2 0.863298 0.136702
# Total charge 4096.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 6.000 7.152 -1.152
2 O 1 6.000 7.178 -1.178
3 O 1 6.000 7.151 -1.151
4 O 1 6.000 7.159 -1.159
5 O 1 6.000 7.153 -1.153
6 O 1 6.000 7.158 -1.158
7 O 1 6.000 7.146 -1.146
8 O 1 6.000 7.160 -1.160
9 O 1 6.000 7.157 -1.157
10 O 1 6.000 7.156 -1.156
11 O 1 6.000 7.151 -1.151
12 O 1 6.000 7.144 -1.144
13 O 1 6.000 7.140 -1.140
14 O 1 6.000 7.162 -1.162
15 O 1 6.000 7.172 -1.172
16 O 1 6.000 7.129 -1.129
17 O 1 6.000 7.139 -1.139
18 O 1 6.000 7.140 -1.140
19 O 1 6.000 7.154 -1.154
20 O 1 6.000 7.162 -1.162
21 O 1 6.000 7.151 -1.151
22 O 1 6.000 7.131 -1.131
23 O 1 6.000 7.149 -1.149
24 O 1 6.000 7.153 -1.153
25 O 1 6.000 7.157 -1.157
26 O 1 6.000 7.161 -1.161
27 O 1 6.000 7.156 -1.156
28 O 1 6.000 7.174 -1.174
29 O 1 6.000 7.153 -1.153
30 O 1 6.000 7.130 -1.130
31 O 1 6.000 7.154 -1.154
32 O 1 6.000 7.180 -1.180
33 O 1 6.000 7.149 -1.149
34 O 1 6.000 7.132 -1.132
35 O 1 6.000 7.169 -1.169
36 O 1 6.000 7.159 -1.159
37 O 1 6.000 7.160 -1.160
38 O 1 6.000 7.146 -1.146
39 O 1 6.000 7.135 -1.135
40 O 1 6.000 7.142 -1.142
41 O 1 6.000 7.184 -1.184
42 O 1 6.000 7.148 -1.148
43 O 1 6.000 7.143 -1.143
44 O 1 6.000 7.152 -1.152
45 O 1 6.000 7.157 -1.157
46 O 1 6.000 7.161 -1.161
47 O 1 6.000 7.150 -1.150
48 O 1 6.000 7.124 -1.124
49 O 1 6.000 7.150 -1.150
50 O 1 6.000 7.151 -1.151
51 O 1 6.000 7.147 -1.147
52 O 1 6.000 7.132 -1.132
53 O 1 6.000 7.158 -1.158
54 O 1 6.000 7.162 -1.162
55 O 1 6.000 7.156 -1.156
56 O 1 6.000 7.128 -1.128
57 O 1 6.000 7.144 -1.144
58 O 1 6.000 7.139 -1.139
59 O 1 6.000 7.167 -1.167
60 O 1 6.000 7.156 -1.156
61 O 1 6.000 7.174 -1.174
62 O 1 6.000 7.184 -1.184
63 O 1 6.000 7.147 -1.147
64 O 1 6.000 7.149 -1.149
65 O 1 6.000 7.144 -1.144
66 O 1 6.000 7.150 -1.150
67 O 1 6.000 7.167 -1.167
68 O 1 6.000 7.160 -1.160
69 O 1 6.000 7.210 -1.210
70 O 1 6.000 7.138 -1.138
71 O 1 6.000 7.178 -1.178
72 O 1 6.000 7.174 -1.174
73 O 1 6.000 7.143 -1.143
74 O 1 6.000 7.156 -1.156
75 O 1 6.000 7.158 -1.158
76 O 1 6.000 7.147 -1.147
77 O 1 6.000 7.164 -1.164
78 O 1 6.000 7.158 -1.158
79 O 1 6.000 7.138 -1.138
80 O 1 6.000 7.155 -1.155
81 O 1 6.000 7.137 -1.137
82 O 1 6.000 7.179 -1.179
83 O 1 6.000 7.178 -1.178
84 O 1 6.000 7.174 -1.174
85 O 1 6.000 7.152 -1.152
86 O 1 6.000 7.154 -1.154
87 O 1 6.000 7.171 -1.171
88 O 1 6.000 7.171 -1.171
89 O 1 6.000 7.136 -1.136
90 O 1 6.000 7.131 -1.131
91 O 1 6.000 7.165 -1.165
92 O 1 6.000 7.156 -1.156
93 O 1 6.000 7.124 -1.124
94 O 1 6.000 7.143 -1.143
95 O 1 6.000 7.123 -1.123
96 O 1 6.000 7.146 -1.146
97 O 1 6.000 7.151 -1.151
98 O 1 6.000 7.133 -1.133
99 O 1 6.000 7.180 -1.180
100 O 1 6.000 7.142 -1.142
101 O 1 6.000 7.139 -1.139
102 O 1 6.000 7.175 -1.175
103 O 1 6.000 7.132 -1.132
104 O 1 6.000 7.177 -1.177
105 O 1 6.000 7.170 -1.170
106 O 1 6.000 7.158 -1.158
107 O 1 6.000 7.157 -1.157
108 O 1 6.000 7.159 -1.159
109 O 1 6.000 7.154 -1.154
110 O 1 6.000 7.148 -1.148
111 O 1 6.000 7.162 -1.162
112 O 1 6.000 7.153 -1.153
113 O 1 6.000 7.143 -1.143
114 O 1 6.000 7.175 -1.175
115 O 1 6.000 7.163 -1.163
116 O 1 6.000 7.168 -1.168
117 O 1 6.000 7.160 -1.160
118 O 1 6.000 7.136 -1.136
119 O 1 6.000 7.166 -1.166
120 O 1 6.000 7.186 -1.186
121 O 1 6.000 7.163 -1.163
122 O 1 6.000 7.124 -1.124
123 O 1 6.000 7.150 -1.150
124 O 1 6.000 7.179 -1.179
125 O 1 6.000 7.150 -1.150
126 O 1 6.000 7.148 -1.148
127 O 1 6.000 7.162 -1.162
128 O 1 6.000 7.134 -1.134
129 O 1 6.000 7.154 -1.154
130 O 1 6.000 7.140 -1.140
131 O 1 6.000 7.154 -1.154
132 O 1 6.000 7.159 -1.159
133 O 1 6.000 7.156 -1.156
134 O 1 6.000 7.163 -1.163
135 O 1 6.000 7.146 -1.146
136 O 1 6.000 7.166 -1.166
137 O 1 6.000 7.147 -1.147
138 O 1 6.000 7.146 -1.146
139 O 1 6.000 7.154 -1.154
140 O 1 6.000 7.155 -1.155
141 O 1 6.000 7.169 -1.169
142 O 1 6.000 7.158 -1.158
143 O 1 6.000 7.159 -1.159
144 O 1 6.000 7.152 -1.152
145 O 1 6.000 7.151 -1.151
146 O 1 6.000 7.193 -1.193
147 O 1 6.000 7.176 -1.176
148 O 1 6.000 7.143 -1.143
149 O 1 6.000 7.158 -1.158
150 O 1 6.000 7.143 -1.143
151 O 1 6.000 7.186 -1.186
152 O 1 6.000 7.159 -1.159
153 O 1 6.000 7.146 -1.146
154 O 1 6.000 7.161 -1.161
155 O 1 6.000 7.144 -1.144
156 O 1 6.000 7.183 -1.183
157 O 1 6.000 7.144 -1.144
158 O 1 6.000 7.174 -1.174
159 O 1 6.000 7.170 -1.170
160 O 1 6.000 7.141 -1.141
161 O 1 6.000 7.114 -1.114
162 O 1 6.000 7.147 -1.147
163 O 1 6.000 7.137 -1.137
164 O 1 6.000 7.133 -1.133
165 O 1 6.000 7.150 -1.150
166 O 1 6.000 7.171 -1.171
167 O 1 6.000 7.163 -1.163
168 O 1 6.000 7.131 -1.131
169 O 1 6.000 7.151 -1.151
170 O 1 6.000 7.163 -1.163
171 O 1 6.000 7.185 -1.185
172 O 1 6.000 7.157 -1.157
173 O 1 6.000 7.163 -1.163
174 O 1 6.000 7.185 -1.185
175 O 1 6.000 7.161 -1.161
176 O 1 6.000 7.215 -1.215
177 O 1 6.000 7.179 -1.179
178 O 1 6.000 7.143 -1.143
179 O 1 6.000 7.178 -1.178
180 O 1 6.000 7.157 -1.157
181 O 1 6.000 7.179 -1.179
182 O 1 6.000 7.148 -1.148
183 O 1 6.000 7.141 -1.141
184 O 1 6.000 7.169 -1.169
185 O 1 6.000 7.151 -1.151
186 O 1 6.000 7.154 -1.154
187 O 1 6.000 7.145 -1.145
188 O 1 6.000 7.158 -1.158
189 O 1 6.000 7.168 -1.168
190 O 1 6.000 7.156 -1.156
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1291 H 2 1.000 0.442 0.558
1292 H 2 1.000 0.410 0.590
1293 H 2 1.000 0.402 0.598
1294 H 2 1.000 0.415 0.585
1295 H 2 1.000 0.432 0.568
1296 H 2 1.000 0.420 0.580
1297 H 2 1.000 0.430 0.570
1298 H 2 1.000 0.428 0.572
1299 H 2 1.000 0.413 0.587
1300 H 2 1.000 0.418 0.582
1301 H 2 1.000 0.415 0.585
1302 H 2 1.000 0.420 0.580
1303 H 2 1.000 0.447 0.553
1304 H 2 1.000 0.438 0.562
1305 H 2 1.000 0.422 0.578
1306 H 2 1.000 0.429 0.571
1307 H 2 1.000 0.434 0.566
1308 H 2 1.000 0.401 0.599
1309 H 2 1.000 0.423 0.577
1310 H 2 1.000 0.411 0.589
1311 H 2 1.000 0.417 0.583
1312 H 2 1.000 0.416 0.584
1313 H 2 1.000 0.421 0.579
1314 H 2 1.000 0.429 0.571
1315 H 2 1.000 0.420 0.580
1316 H 2 1.000 0.406 0.594
1317 H 2 1.000 0.424 0.576
1318 H 2 1.000 0.434 0.566
1319 H 2 1.000 0.423 0.577
1320 H 2 1.000 0.429 0.571
1321 H 2 1.000 0.430 0.570
1322 H 2 1.000 0.419 0.581
1323 H 2 1.000 0.423 0.577
1324 H 2 1.000 0.412 0.588
1325 H 2 1.000 0.424 0.576
1326 H 2 1.000 0.412 0.588
1327 H 2 1.000 0.422 0.578
1328 H 2 1.000 0.416 0.584
1329 H 2 1.000 0.427 0.573
1330 H 2 1.000 0.424 0.576
1331 H 2 1.000 0.426 0.574
1332 H 2 1.000 0.418 0.582
1333 H 2 1.000 0.434 0.566
1334 H 2 1.000 0.410 0.590
1335 H 2 1.000 0.432 0.568
1336 H 2 1.000 0.422 0.578
1337 H 2 1.000 0.432 0.568
1338 H 2 1.000 0.433 0.567
1339 H 2 1.000 0.437 0.563
1340 H 2 1.000 0.409 0.591
1341 H 2 1.000 0.441 0.559
1342 H 2 1.000 0.431 0.569
1343 H 2 1.000 0.415 0.585
1344 H 2 1.000 0.409 0.591
1345 H 2 1.000 0.422 0.578
1346 H 2 1.000 0.426 0.574
1347 H 2 1.000 0.428 0.572
1348 H 2 1.000 0.399 0.601
1349 H 2 1.000 0.436 0.564
1350 H 2 1.000 0.411 0.589
1351 H 2 1.000 0.422 0.578
1352 H 2 1.000 0.427 0.573
1353 H 2 1.000 0.397 0.603
1354 H 2 1.000 0.428 0.572
1355 H 2 1.000 0.407 0.593
1356 H 2 1.000 0.442 0.558
1357 H 2 1.000 0.426 0.574
1358 H 2 1.000 0.434 0.566
1359 H 2 1.000 0.436 0.564
1360 H 2 1.000 0.418 0.582
1361 H 2 1.000 0.441 0.559
1362 H 2 1.000 0.436 0.564
1363 H 2 1.000 0.424 0.576
1364 H 2 1.000 0.428 0.572
1365 H 2 1.000 0.409 0.591
1366 H 2 1.000 0.414 0.586
1367 H 2 1.000 0.451 0.549
1368 H 2 1.000 0.402 0.598
1369 H 2 1.000 0.413 0.587
1370 H 2 1.000 0.437 0.563
1371 H 2 1.000 0.414 0.586
1372 H 2 1.000 0.413 0.587
1373 H 2 1.000 0.420 0.580
1374 H 2 1.000 0.419 0.581
1375 H 2 1.000 0.423 0.577
1376 H 2 1.000 0.425 0.575
1377 H 2 1.000 0.430 0.570
1378 H 2 1.000 0.423 0.577
1379 H 2 1.000 0.432 0.568
1380 H 2 1.000 0.404 0.596
1381 H 2 1.000 0.408 0.592
1382 H 2 1.000 0.426 0.574
1383 H 2 1.000 0.436 0.564
1384 H 2 1.000 0.430 0.570
1385 H 2 1.000 0.421 0.579
1386 H 2 1.000 0.445 0.555
1387 H 2 1.000 0.409 0.591
1388 H 2 1.000 0.442 0.558
1389 H 2 1.000 0.416 0.584
1390 H 2 1.000 0.423 0.577
1391 H 2 1.000 0.432 0.568
1392 H 2 1.000 0.426 0.574
1393 H 2 1.000 0.425 0.575
1394 H 2 1.000 0.414 0.586
1395 H 2 1.000 0.433 0.567
1396 H 2 1.000 0.421 0.579
1397 H 2 1.000 0.412 0.588
1398 H 2 1.000 0.430 0.570
1399 H 2 1.000 0.425 0.575
1400 H 2 1.000 0.446 0.554
1401 H 2 1.000 0.413 0.587
1402 H 2 1.000 0.432 0.568
1403 H 2 1.000 0.439 0.561
1404 H 2 1.000 0.410 0.590
1405 H 2 1.000 0.411 0.589
1406 H 2 1.000 0.427 0.573
1407 H 2 1.000 0.419 0.581
1408 H 2 1.000 0.421 0.579
1409 H 2 1.000 0.413 0.587
1410 H 2 1.000 0.414 0.586
1411 H 2 1.000 0.408 0.592
1412 H 2 1.000 0.427 0.573
1413 H 2 1.000 0.426 0.574
1414 H 2 1.000 0.407 0.593
1415 H 2 1.000 0.418 0.582
1416 H 2 1.000 0.427 0.573
1417 H 2 1.000 0.415 0.585
1418 H 2 1.000 0.408 0.592
1419 H 2 1.000 0.440 0.560
1420 H 2 1.000 0.422 0.578
1421 H 2 1.000 0.430 0.570
1422 H 2 1.000 0.414 0.586
1423 H 2 1.000 0.438 0.562
1424 H 2 1.000 0.389 0.611
1425 H 2 1.000 0.434 0.566
1426 H 2 1.000 0.412 0.588
1427 H 2 1.000 0.400 0.600
1428 H 2 1.000 0.433 0.567
1429 H 2 1.000 0.421 0.579
1430 H 2 1.000 0.441 0.559
1431 H 2 1.000 0.425 0.575
1432 H 2 1.000 0.431 0.569
1433 H 2 1.000 0.419 0.581
1434 H 2 1.000 0.430 0.570
1435 H 2 1.000 0.417 0.583
1436 H 2 1.000 0.407 0.593
1437 H 2 1.000 0.413 0.587
1438 H 2 1.000 0.405 0.595
1439 H 2 1.000 0.430 0.570
1440 H 2 1.000 0.428 0.572
1441 H 2 1.000 0.429 0.571
1442 H 2 1.000 0.427 0.573
1443 H 2 1.000 0.424 0.576
1444 H 2 1.000 0.406 0.594
1445 H 2 1.000 0.422 0.578
1446 H 2 1.000 0.432 0.568
1447 H 2 1.000 0.408 0.592
1448 H 2 1.000 0.427 0.573
1449 H 2 1.000 0.426 0.574
1450 H 2 1.000 0.428 0.572
1451 H 2 1.000 0.424 0.576
1452 H 2 1.000 0.416 0.584
1453 H 2 1.000 0.424 0.576
1454 H 2 1.000 0.409 0.591
1455 H 2 1.000 0.426 0.574
1456 H 2 1.000 0.417 0.583
1457 H 2 1.000 0.431 0.569
1458 H 2 1.000 0.421 0.579
1459 H 2 1.000 0.427 0.573
1460 H 2 1.000 0.405 0.595
1461 H 2 1.000 0.430 0.570
1462 H 2 1.000 0.410 0.590
1463 H 2 1.000 0.432 0.568
1464 H 2 1.000 0.417 0.583
1465 H 2 1.000 0.429 0.571
1466 H 2 1.000 0.397 0.603
1467 H 2 1.000 0.393 0.607
1468 H 2 1.000 0.447 0.553
1469 H 2 1.000 0.420 0.580
1470 H 2 1.000 0.428 0.572
1471 H 2 1.000 0.429 0.571
1472 H 2 1.000 0.422 0.578
1473 H 2 1.000 0.418 0.582
1474 H 2 1.000 0.421 0.579
1475 H 2 1.000 0.428 0.572
1476 H 2 1.000 0.424 0.576
1477 H 2 1.000 0.421 0.579
1478 H 2 1.000 0.406 0.594
1479 H 2 1.000 0.430 0.570
1480 H 2 1.000 0.431 0.569
1481 H 2 1.000 0.424 0.576
1482 H 2 1.000 0.415 0.585
1483 H 2 1.000 0.411 0.589
1484 H 2 1.000 0.411 0.589
1485 H 2 1.000 0.439 0.561
1486 H 2 1.000 0.428 0.572
1487 H 2 1.000 0.429 0.571
1488 H 2 1.000 0.443 0.557
1489 H 2 1.000 0.434 0.566
1490 H 2 1.000 0.438 0.562
1491 H 2 1.000 0.419 0.581
1492 H 2 1.000 0.411 0.589
1493 H 2 1.000 0.421 0.579
1494 H 2 1.000 0.438 0.562
1495 H 2 1.000 0.426 0.574
1496 H 2 1.000 0.415 0.585
1497 H 2 1.000 0.441 0.559
1498 H 2 1.000 0.420 0.580
1499 H 2 1.000 0.426 0.574
1500 H 2 1.000 0.421 0.579
1501 H 2 1.000 0.406 0.594
1502 H 2 1.000 0.434 0.566
1503 H 2 1.000 0.420 0.580
1504 H 2 1.000 0.423 0.577
1505 H 2 1.000 0.440 0.560
1506 H 2 1.000 0.417 0.583
1507 H 2 1.000 0.433 0.567
1508 H 2 1.000 0.414 0.586
1509 H 2 1.000 0.431 0.569
1510 H 2 1.000 0.410 0.590
1511 H 2 1.000 0.417 0.583
1512 H 2 1.000 0.433 0.567
1513 H 2 1.000 0.422 0.578
1514 H 2 1.000 0.422 0.578
1515 H 2 1.000 0.430 0.570
1516 H 2 1.000 0.430 0.570
1517 H 2 1.000 0.409 0.591
1518 H 2 1.000 0.431 0.569
1519 H 2 1.000 0.437 0.563
1520 H 2 1.000 0.418 0.582
1521 H 2 1.000 0.415 0.585
1522 H 2 1.000 0.426 0.574
1523 H 2 1.000 0.413 0.587
1524 H 2 1.000 0.414 0.586
1525 H 2 1.000 0.435 0.565
1526 H 2 1.000 0.414 0.586
1527 H 2 1.000 0.421 0.579
1528 H 2 1.000 0.410 0.590
1529 H 2 1.000 0.438 0.562
1530 H 2 1.000 0.426 0.574
1531 H 2 1.000 0.423 0.577
1532 H 2 1.000 0.429 0.571
1533 H 2 1.000 0.404 0.596
1534 H 2 1.000 0.422 0.578
1535 H 2 1.000 0.438 0.562
1536 H 2 1.000 0.420 0.580
Total Charge 0.003
!-----------------------------------------------------------------------------!
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 20542621968
HFX_MEM_INFO| Number of sph. DERIV's calculated: 12542798664
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 12542798664
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 4
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8965.613606588165567
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000042599 0.0000060747 -0.0000193270
MD| ***************************************************************************
MD| Step number 388
MD| Time [fs] 194.000000
MD| Conserved quantity [hartree] -0.896358424172E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 1362.764659 225.911404
MD| Energy drift per atom [K] -0.267159069600E+03 0.252126171766E+01
MD| Potential energy [hartree] -0.896561360659E+04 -0.896422842739E+04
MD| Kinetic energy [hartree] 0.219864070219E+01 0.223544712212E+01
MD| Temperature [K] 301.334633 306.379135
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 2906
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 11776
Number of independent orbital functions: 11776
Extrapolation method: PS Nth order
Extrapolation order: 1
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 2618
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 10749606480
HFX_MEM_INFO| Number of sph. ERI's calculated: 17354266306
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1530617929
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 3624
HFX_MEM_INFO| Whereof max-vals [MiB]: 2276
HFX_MEM_INFO| Total compression factor ERI's RAM: 3.22
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 288
HFX_MEM_INFO| Size of buffers [MiB]: 228
HFX_MEM_INFO| Number of periodic image cells considered: 7
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 2906
1 OT DIIS 0.15E+00 21.1 0.00004384 -8965.6095381423 -8.97E+03
2 OT DIIS 0.15E+00 14.1 0.00002559 -8965.6149519155 -5.41E-03
3 OT DIIS 0.15E+00 14.2 0.00001057 -8965.6179918426 -3.04E-03
4 OT DIIS 0.15E+00 14.3 0.00000584 -8965.6186639315 -6.72E-04
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -4096.0000000000 0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006478856430
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.30414373647363
Hartree energy: 9154.84071547624626
Exchange-correlation energy: -1649.69308956611439
Hartree-Fock Exchange energy: -692.92942301505332
Dispersion energy: -1.75441262828440
Total energy: -8965.61866393154196
outer SCF iter = 1 RMS gradient = 0.58E-05 energy = -8965.6186639315
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 29.8 0.00000326 -8965.6189297570 -2.66E-04
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006478856430
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.30939020163623
Hartree energy: 9154.83601435770288
Exchange-correlation energy: -1649.69372494868367
Hartree-Fock Exchange energy: -692.92959880452815
Dispersion energy: -1.75441262828440
Total energy: -8965.61892975696537
outer SCF iter = 2 RMS gradient = 0.33E-05 energy = -8965.6189297570
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 45.3 0.00000272 -8965.6189647975 -3.50E-05
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006478856430
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.30861605030987
Hartree energy: 9154.83665775995178
Exchange-correlation energy: -1649.69366914804641
Hartree-Fock Exchange energy: -692.92955889659515
Dispersion energy: -1.75441262828440
Total energy: -8965.61896479747156
outer SCF iter = 3 RMS gradient = 0.27E-05 energy = -8965.6189647975
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 60.7 0.00000231 -8965.6189894758 -2.47E-05
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 -0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006478856430
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.30825776002348
Hartree energy: 9154.83698004276812
Exchange-correlation energy: -1649.69366506593042
Hartree-Fock Exchange energy: -692.92955164953105
Dispersion energy: -1.75441262828440
Total energy: -8965.61898947576447
outer SCF iter = 4 RMS gradient = 0.23E-05 energy = -8965.6189894758
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 76.2 0.00000199 -8965.6190074610 -1.80E-05
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006478856430
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.30807415850904
Hartree energy: 9154.83715843800746
Exchange-correlation energy: -1649.69367454908411
Hartree-Fock Exchange energy: -692.92955494535158
Dispersion energy: -1.75441262828440
Total energy: -8965.61900746101128
outer SCF iter = 5 RMS gradient = 0.20E-05 energy = -8965.6190074610
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 91.7 0.00000172 -8965.6190207737 -1.33E-05
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006478856430
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.30797475897998
Hartree energy: 9154.83726289186598
Exchange-correlation energy: -1649.69368646126395
Hartree-Fock Exchange energy: -692.92956140016724
Dispersion energy: -1.75441262828440
Total energy: -8965.61902077367813
outer SCF iter = 6 RMS gradient = 0.17E-05 energy = -8965.6190207737
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 107.1 0.00000149 -8965.6190307173 -9.94E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006478856430
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.30792258588917
Hartree energy: 9154.83732397840140
Exchange-correlation energy: -1649.69369808210536
Hartree-Fock Exchange energy: -692.92956863637403
Dispersion energy: -1.75441262828440
Total energy: -8965.61903071728193
outer SCF iter = 7 RMS gradient = 0.15E-05 energy = -8965.6190307173
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 122.6 0.00000129 -8965.6190381817 -7.46E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006478856430
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.30789946605637
Hartree energy: 9154.83735767767575
Exchange-correlation energy: -1649.69370890069854
Hartree-Fock Exchange energy: -692.92957586167063
Dispersion energy: -1.75441262828440
Total energy: -8965.61903818172868
outer SCF iter = 8 RMS gradient = 0.13E-05 energy = -8965.6190381817
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 138.1 0.00000112 -8965.6190438094 -5.63E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006478856430
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.30789474960602
Hartree energy: 9154.83737367905269
Exchange-correlation energy: -1649.69371889009699
Hartree-Fock Exchange energy: -692.92958278490187
Dispersion energy: -1.75441262828440
Total energy: -8965.61904380943270
outer SCF iter = 9 RMS gradient = 0.11E-05 energy = -8965.6190438094
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 153.5 0.00000098 -8965.6190480665 -4.26E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -4096.0000000000 0.0000000000
Core density on regular grids: 4096.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00006478856430
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.30790158195578
Hartree energy: 9154.83737829672282
Exchange-correlation energy: -1649.69372809168840
Hartree-Fock Exchange energy: -692.92958929042561
Dispersion energy: -1.75441262828440
Total energy: -8965.61904806652819
outer SCF iter = 10 RMS gradient = 0.98E-06 energy = -8965.6190480665
outer SCF loop converged in 10 iterations or 13 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 O 1 6.299036 -0.299036
2 O 1 6.316684 -0.316684
3 O 1 6.275913 -0.275913
4 O 1 6.270393 -0.270393
5 O 1 6.272113 -0.272113
6 O 1 6.255356 -0.255356
7 O 1 6.298240 -0.298240
8 O 1 6.292059 -0.292059
9 O 1 6.320328 -0.320328
10 O 1 6.312819 -0.312819
11 O 1 6.280546 -0.280546
12 O 1 6.275075 -0.275075
13 O 1 6.262300 -0.262300
14 O 1 6.305367 -0.305367
15 O 1 6.298812 -0.298812
16 O 1 6.220077 -0.220077
17 O 1 6.213541 -0.213541
18 O 1 6.285102 -0.285102
19 O 1 6.297728 -0.297728
20 O 1 6.288441 -0.288441
21 O 1 6.255419 -0.255419
22 O 1 6.283191 -0.283191
23 O 1 6.282439 -0.282439
24 O 1 6.287705 -0.287705
25 O 1 6.335905 -0.335905
26 O 1 6.297054 -0.297054
27 O 1 6.302990 -0.302990
28 O 1 6.300248 -0.300248
29 O 1 6.267016 -0.267016
30 O 1 6.278896 -0.278896
31 O 1 6.262316 -0.262316
32 O 1 6.312832 -0.312832
33 O 1 6.244628 -0.244628
34 O 1 6.264102 -0.264102
35 O 1 6.258717 -0.258717
36 O 1 6.284701 -0.284701
37 O 1 6.279802 -0.279802
38 O 1 6.316145 -0.316145
39 O 1 6.250257 -0.250257
40 O 1 6.262072 -0.262072
41 O 1 6.325027 -0.325027
42 O 1 6.323211 -0.323211
43 O 1 6.298255 -0.298255
44 O 1 6.279236 -0.279236
45 O 1 6.278358 -0.278358
46 O 1 6.300439 -0.300439
47 O 1 6.285839 -0.285839
48 O 1 6.207551 -0.207551
49 O 1 6.278466 -0.278466
50 O 1 6.281715 -0.281715
51 O 1 6.269930 -0.269930
52 O 1 6.281053 -0.281053
53 O 1 6.287642 -0.287642
54 O 1 6.244314 -0.244314
55 O 1 6.295803 -0.295803
56 O 1 6.261330 -0.261330
57 O 1 6.260225 -0.260225
58 O 1 6.269969 -0.269969
59 O 1 6.305655 -0.305655
60 O 1 6.269545 -0.269545
61 O 1 6.321903 -0.321903
62 O 1 6.345887 -0.345887
63 O 1 6.257704 -0.257704
64 O 1 6.264858 -0.264858
65 O 1 6.282697 -0.282697
66 O 1 6.286392 -0.286392
67 O 1 6.277317 -0.277317
68 O 1 6.296997 -0.296997
69 O 1 6.403698 -0.403698
70 O 1 6.278531 -0.278531
71 O 1 6.321192 -0.321192
72 O 1 6.311975 -0.311975
73 O 1 6.266063 -0.266063
74 O 1 6.279896 -0.279896
75 O 1 6.303831 -0.303831
76 O 1 6.276466 -0.276466
77 O 1 6.321116 -0.321116
78 O 1 6.276573 -0.276573
79 O 1 6.256357 -0.256357
80 O 1 6.317102 -0.317102
81 O 1 6.208832 -0.208832
82 O 1 6.285526 -0.285526
83 O 1 6.317763 -0.317763
84 O 1 6.323871 -0.323871
85 O 1 6.273043 -0.273043
86 O 1 6.317453 -0.317453
87 O 1 6.305606 -0.305606
88 O 1 6.253262 -0.253262
89 O 1 6.235968 -0.235968
90 O 1 6.253052 -0.253052
91 O 1 6.287775 -0.287775
92 O 1 6.289455 -0.289455
93 O 1 6.242939 -0.242939
94 O 1 6.332982 -0.332982
95 O 1 6.244924 -0.244924
96 O 1 6.270361 -0.270361
97 O 1 6.278696 -0.278696
98 O 1 6.287120 -0.287120
99 O 1 6.285933 -0.285933
100 O 1 6.284936 -0.284936
101 O 1 6.264388 -0.264388
102 O 1 6.292905 -0.292905
103 O 1 6.267940 -0.267940
104 O 1 6.298717 -0.298717
105 O 1 6.293525 -0.293525
106 O 1 6.297317 -0.297317
107 O 1 6.273795 -0.273795
108 O 1 6.297126 -0.297126
109 O 1 6.246377 -0.246377
110 O 1 6.253787 -0.253787
111 O 1 6.236547 -0.236547
112 O 1 6.282015 -0.282015
113 O 1 6.218028 -0.218028
114 O 1 6.337590 -0.337590
115 O 1 6.357647 -0.357647
116 O 1 6.321042 -0.321042
117 O 1 6.259187 -0.259187
118 O 1 6.271463 -0.271463
119 O 1 6.287359 -0.287359
120 O 1 6.291890 -0.291890
121 O 1 6.301063 -0.301063
122 O 1 6.259604 -0.259604
123 O 1 6.303182 -0.303182
124 O 1 6.333196 -0.333196
125 O 1 6.256594 -0.256594
126 O 1 6.277815 -0.277815
127 O 1 6.295305 -0.295305
128 O 1 6.258626 -0.258626
129 O 1 6.257452 -0.257452
130 O 1 6.241864 -0.241864
131 O 1 6.262079 -0.262079
132 O 1 6.254914 -0.254914
133 O 1 6.265873 -0.265873
134 O 1 6.299728 -0.299728
135 O 1 6.274516 -0.274516
136 O 1 6.301826 -0.301826
137 O 1 6.266268 -0.266268
138 O 1 6.259619 -0.259619
139 O 1 6.269160 -0.269160
140 O 1 6.285968 -0.285968
141 O 1 6.339316 -0.339316
142 O 1 6.262227 -0.262227
143 O 1 6.267950 -0.267950
144 O 1 6.306033 -0.306033
145 O 1 6.304964 -0.304964
146 O 1 6.367201 -0.367201
147 O 1 6.352480 -0.352480
148 O 1 6.285895 -0.285895
149 O 1 6.297179 -0.297179
150 O 1 6.253050 -0.253050
151 O 1 6.340875 -0.340875
152 O 1 6.281603 -0.281603
153 O 1 6.301473 -0.301473
154 O 1 6.290289 -0.290289
155 O 1 6.227548 -0.227548
156 O 1 6.320507 -0.320507
157 O 1 6.296321 -0.296321
158 O 1 6.316841 -0.316841
159 O 1 6.354845 -0.354845
160 O 1 6.271594 -0.271594
161 O 1 6.234023 -0.234023
162 O 1 6.303043 -0.303043
163 O 1 6.264677 -0.264677
164 O 1 6.216736 -0.216736
165 O 1 6.278213 -0.278213
166 O 1 6.320470 -0.320470
167 O 1 6.287254 -0.287254
168 O 1 6.271170 -0.271170
169 O 1 6.272632 -0.272632
170 O 1 6.263666 -0.263666
171 O 1 6.362066 -0.362066
172 O 1 6.278851 -0.278851
173 O 1 6.300752 -0.300752
174 O 1 6.343164 -0.343164
175 O 1 6.265799 -0.265799
176 O 1 6.333064 -0.333064
177 O 1 6.359976 -0.359976
178 O 1 6.285550 -0.285550
179 O 1 6.349014 -0.349014
180 O 1 6.293748 -0.293748
181 O 1 6.353334 -0.353334
182 O 1 6.265332 -0.265332
183 O 1 6.246994 -0.246994
184 O 1 6.314310 -0.314310
185 O 1 6.336491 -0.336491
186 O 1 6.271852 -0.271852
187 O 1 6.253075 -0.253075
188 O 1 6.265703 -0.265703
189 O 1 6.302867 -0.302867
190 O 1 6.268866 -0.268866
191 O 1 6.256141 -0.256141
192 O 1 6.309776 -0.309776
193 O 1 6.251426 -0.251426
194 O 1 6.278375 -0.278375
195 O 1 6.255742 -0.255742
196 O 1 6.295805 -0.295805
197 O 1 6.237132 -0.237132
198 O 1 6.256034 -0.256034
199 O 1 6.311279 -0.311279
200 O 1 6.363095 -0.363095
201 O 1 6.270561 -0.270561
202 O 1 6.264075 -0.264075
203 O 1 6.328708 -0.328708
204 O 1 6.259174 -0.259174
205 O 1 6.251856 -0.251856
206 O 1 6.276465 -0.276465
207 O 1 6.244248 -0.244248
208 O 1 6.251948 -0.251948
209 O 1 6.281763 -0.281763
210 O 1 6.294982 -0.294982
211 O 1 6.283944 -0.283944
212 O 1 6.309872 -0.309872
213 O 1 6.254353 -0.254353
214 O 1 6.266167 -0.266167
215 O 1 6.288137 -0.288137
216 O 1 6.274801 -0.274801
217 O 1 6.289722 -0.289722
218 O 1 6.299978 -0.299978
219 O 1 6.216796 -0.216796
220 O 1 6.296477 -0.296477
221 O 1 6.292472 -0.292472
222 O 1 6.289512 -0.289512
223 O 1 6.254184 -0.254184
224 O 1 6.317206 -0.317206
225 O 1 6.277298 -0.277298
226 O 1 6.283529 -0.283529
227 O 1 6.334774 -0.334774
228 O 1 6.267035 -0.267035
229 O 1 6.254683 -0.254683
230 O 1 6.259990 -0.259990
231 O 1 6.288745 -0.288745
232 O 1 6.244900 -0.244900
233 O 1 6.279881 -0.279881
234 O 1 6.285481 -0.285481
235 O 1 6.322959 -0.322959
236 O 1 6.246791 -0.246791
237 O 1 6.249817 -0.249817
238 O 1 6.305203 -0.305203
239 O 1 6.292923 -0.292923
240 O 1 6.271619 -0.271619
241 O 1 6.338658 -0.338658
242 O 1 6.303143 -0.303143
243 O 1 6.259024 -0.259024
244 O 1 6.246181 -0.246181
245 O 1 6.274284 -0.274284
246 O 1 6.317061 -0.317061
247 O 1 6.207066 -0.207066
248 O 1 6.318853 -0.318853
249 O 1 6.351684 -0.351684
250 O 1 6.307984 -0.307984
251 O 1 6.281460 -0.281460
252 O 1 6.255003 -0.255003
253 O 1 6.317145 -0.317145
254 O 1 6.263063 -0.263063
255 O 1 6.327253 -0.327253
256 O 1 6.292000 -0.292000
257 O 1 6.288780 -0.288780
258 O 1 6.320977 -0.320977
259 O 1 6.294766 -0.294766
260 O 1 6.280454 -0.280454
261 O 1 6.257302 -0.257302
262 O 1 6.287137 -0.287137
263 O 1 6.301811 -0.301811
264 O 1 6.280504 -0.280504
265 O 1 6.241459 -0.241459
266 O 1 6.293833 -0.293833
267 O 1 6.280903 -0.280903
268 O 1 6.282934 -0.282934
269 O 1 6.269885 -0.269885
270 O 1 6.296683 -0.296683
271 O 1 6.266935 -0.266935
272 O 1 6.288165 -0.288165
273 O 1 6.310602 -0.310602
274 O 1 6.259177 -0.259177
275 O 1 6.250267 -0.250267
276 O 1 6.220534 -0.220534
277 O 1 6.280487 -0.280487
278 O 1 6.299887 -0.299887
279 O 1 6.300799 -0.300799
280 O 1 6.303869 -0.303869
281 O 1 6.302313 -0.302313
282 O 1 6.286431 -0.286431
283 O 1 6.261416 -0.261416
284 O 1 6.262389 -0.262389
285 O 1 6.267873 -0.267873
286 O 1 6.244607 -0.244607
287 O 1 6.308070 -0.308070
288 O 1 6.279635 -0.279635
289 O 1 6.273546 -0.273546
290 O 1 6.317799 -0.317799
291 O 1 6.283015 -0.283015
292 O 1 6.244971 -0.244971
293 O 1 6.292166 -0.292166
294 O 1 6.313156 -0.313156
295 O 1 6.249929 -0.249929
296 O 1 6.354658 -0.354658
297 O 1 6.245871 -0.245871
298 O 1 6.329882 -0.329882
299 O 1 6.233315 -0.233315
300 O 1 6.263508 -0.263508
301 O 1 6.287916 -0.287916
302 O 1 6.232788 -0.232788
303 O 1 6.303594 -0.303594
304 O 1 6.285318 -0.285318
305 O 1 6.286646 -0.286646
306 O 1 6.275516 -0.275516
307 O 1 6.245405 -0.245405
308 O 1 6.258360 -0.258360
309 O 1 6.311675 -0.311675
310 O 1 6.253023 -0.253023
311 O 1 6.267555 -0.267555
312 O 1 6.267944 -0.267944
313 O 1 6.267342 -0.267342
314 O 1 6.306031 -0.306031
315 O 1 6.303620 -0.303620
316 O 1 6.279757 -0.279757
317 O 1 6.323360 -0.323360
318 O 1 6.339467 -0.339467
319 O 1 6.308570 -0.308570
320 O 1 6.198476 -0.198476
321 O 1 6.343012 -0.343012
322 O 1 6.274620 -0.274620
323 O 1 6.318696 -0.318696
324 O 1 6.314572 -0.314572
325 O 1 6.212140 -0.212140
326 O 1 6.270325 -0.270325
327 O 1 6.369078 -0.369078
328 O 1 6.320943 -0.320943
329 O 1 6.251670 -0.251670
330 O 1 6.325014 -0.325014
331 O 1 6.302320 -0.302320
332 O 1 6.276392 -0.276392
333 O 1 6.280518 -0.280518
334 O 1 6.258468 -0.258468
335 O 1 6.316927 -0.316927
336 O 1 6.332707 -0.332707
337 O 1 6.275359 -0.275359
338 O 1 6.277772 -0.277772
339 O 1 6.302105 -0.302105
340 O 1 6.312231 -0.312231
341 O 1 6.286025 -0.286025
342 O 1 6.236023 -0.236023
343 O 1 6.287230 -0.287230
344 O 1 6.284416 -0.284416
345 O 1 6.301253 -0.301253
346 O 1 6.268123 -0.268123
347 O 1 6.243969 -0.243969
348 O 1 6.258506 -0.258506
349 O 1 6.287879 -0.287879
350 O 1 6.298514 -0.298514
351 O 1 6.272632 -0.272632
352 O 1 6.294083 -0.294083
353 O 1 6.276727 -0.276727
354 O 1 6.262696 -0.262696
355 O 1 6.222359 -0.222359
356 O 1 6.263749 -0.263749
357 O 1 6.285627 -0.285627
358 O 1 6.282392 -0.282392
359 O 1 6.273283 -0.273283
360 O 1 6.318204 -0.318204
361 O 1 6.217999 -0.217999
362 O 1 6.230011 -0.230011
363 O 1 6.289666 -0.289666
364 O 1 6.292475 -0.292475
365 O 1 6.288823 -0.288823
366 O 1 6.329482 -0.329482
367 O 1 6.314769 -0.314769
368 O 1 6.248162 -0.248162
369 O 1 6.238009 -0.238009
370 O 1 6.286012 -0.286012
371 O 1 6.277906 -0.277906
372 O 1 6.261990 -0.261990
373 O 1 6.262012 -0.262012
374 O 1 6.292262 -0.292262
375 O 1 6.289198 -0.289198
376 O 1 6.269109 -0.269109
377 O 1 6.323528 -0.323528
378 O 1 6.270751 -0.270751
379 O 1 6.265135 -0.265135
380 O 1 6.313506 -0.313506
381 O 1 6.283604 -0.283604
382 O 1 6.280410 -0.280410
383 O 1 6.256987 -0.256987
384 O 1 6.281337 -0.281337
385 O 1 6.222944 -0.222944
386 O 1 6.298876 -0.298876
387 O 1 6.271711 -0.271711
388 O 1 6.257567 -0.257567
389 O 1 6.237634 -0.237634
390 O 1 6.292816 -0.292816
391 O 1 6.330602 -0.330602
392 O 1 6.281868 -0.281868
393 O 1 6.270170 -0.270170
394 O 1 6.316019 -0.316019
395 O 1 6.327420 -0.327420
396 O 1 6.202698 -0.202698
397 O 1 6.264317 -0.264317
398 O 1 6.320611 -0.320611
399 O 1 6.290974 -0.290974
400 O 1 6.316742 -0.316742
401 O 1 6.272530 -0.272530
402 O 1 6.310346 -0.310346
403 O 1 6.247504 -0.247504
404 O 1 6.243845 -0.243845
405 O 1 6.295250 -0.295250
406 O 1 6.313133 -0.313133
407 O 1 6.301326 -0.301326
408 O 1 6.316133 -0.316133
409 O 1 6.269691 -0.269691
410 O 1 6.269515 -0.269515
411 O 1 6.303710 -0.303710
412 O 1 6.262947 -0.262947
413 O 1 6.266819 -0.266819
414 O 1 6.292853 -0.292853
415 O 1 6.246689 -0.246689
416 O 1 6.299416 -0.299416
417 O 1 6.280858 -0.280858
418 O 1 6.299650 -0.299650
419 O 1 6.266652 -0.266652
420 O 1 6.314534 -0.314534
421 O 1 6.313575 -0.313575
422 O 1 6.265257 -0.265257
423 O 1 6.261460 -0.261460
424 O 1 6.285651 -0.285651
425 O 1 6.261451 -0.261451
426 O 1 6.246953 -0.246953
427 O 1 6.317393 -0.317393
428 O 1 6.287999 -0.287999
429 O 1 6.313965 -0.313965
430 O 1 6.329007 -0.329007
431 O 1 6.306633 -0.306633
432 O 1 6.235868 -0.235868
433 O 1 6.246660 -0.246660
434 O 1 6.287883 -0.287883
435 O 1 6.327074 -0.327074
436 O 1 6.226113 -0.226113
437 O 1 6.274633 -0.274633
438 O 1 6.261199 -0.261199
439 O 1 6.328283 -0.328283
440 O 1 6.253055 -0.253055
441 O 1 6.318900 -0.318900
442 O 1 6.257253 -0.257253
443 O 1 6.307854 -0.307854
444 O 1 6.253372 -0.253372
445 O 1 6.262698 -0.262698
446 O 1 6.298555 -0.298555
447 O 1 6.296094 -0.296094
448 O 1 6.297307 -0.297307
449 O 1 6.328732 -0.328732
450 O 1 6.288758 -0.288758
451 O 1 6.284834 -0.284834
452 O 1 6.295893 -0.295893
453 O 1 6.301892 -0.301892
454 O 1 6.243517 -0.243517
455 O 1 6.281218 -0.281218
456 O 1 6.344065 -0.344065
457 O 1 6.268856 -0.268856
458 O 1 6.342078 -0.342078
459 O 1 6.226051 -0.226051
460 O 1 6.275861 -0.275861
461 O 1 6.286072 -0.286072
462 O 1 6.330151 -0.330151
463 O 1 6.371090 -0.371090
464 O 1 6.258361 -0.258361
465 O 1 6.256734 -0.256734
466 O 1 6.317723 -0.317723
467 O 1 6.274396 -0.274396
468 O 1 6.294343 -0.294343
469 O 1 6.280724 -0.280724
470 O 1 6.293990 -0.293990
471 O 1 6.322047 -0.322047
472 O 1 6.297684 -0.297684
473 O 1 6.284209 -0.284209
474 O 1 6.302176 -0.302176
475 O 1 6.275353 -0.275353
476 O 1 6.276016 -0.276016
477 O 1 6.299584 -0.299584
478 O 1 6.321376 -0.321376
479 O 1 6.271866 -0.271866
480 O 1 6.289753 -0.289753
481 O 1 6.272291 -0.272291
482 O 1 6.265677 -0.265677
483 O 1 6.300097 -0.300097
484 O 1 6.244901 -0.244901
485 O 1 6.308991 -0.308991
486 O 1 6.332493 -0.332493
487 O 1 6.250943 -0.250943
488 O 1 6.227867 -0.227867
489 O 1 6.241019 -0.241019
490 O 1 6.321081 -0.321081
491 O 1 6.268006 -0.268006
492 O 1 6.300548 -0.300548
493 O 1 6.258683 -0.258683
494 O 1 6.285908 -0.285908
495 O 1 6.293759 -0.293759
496 O 1 6.300320 -0.300320
497 O 1 6.278146 -0.278146
498 O 1 6.264847 -0.264847
499 O 1 6.297578 -0.297578
500 O 1 6.279690 -0.279690
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921 H 2 0.857619 0.142381
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923 H 2 0.844689 0.155311
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987 H 2 0.868203 0.131797
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1003 H 2 0.857640 0.142360
1004 H 2 0.850445 0.149555
1005 H 2 0.887699 0.112301
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1007 H 2 0.857877 0.142123
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1054 H 2 0.864707 0.135293
1055 H 2 0.854038 0.145962
1056 H 2 0.832231 0.167769
1057 H 2 0.835325 0.164675
1058 H 2 0.827860 0.172140
1059 H 2 0.875667 0.124333
1060 H 2 0.868998 0.131002
1061 H 2 0.867202 0.132798
1062 H 2 0.874558 0.125442
1063 H 2 0.850890 0.149110
1064 H 2 0.890059 0.109941
1065 H 2 0.862851 0.137149
1066 H 2 0.883877 0.116123
1067 H 2 0.841327 0.158673
1068 H 2 0.868919 0.131081
1069 H 2 0.870574 0.129426
1070 H 2 0.862445 0.137555
1071 H 2 0.853825 0.146175
1072 H 2 0.866522 0.133478
1073 H 2 0.831890 0.168110
1074 H 2 0.828669 0.171331
1075 H 2 0.854742 0.145258
1076 H 2 0.850600 0.149400
1077 H 2 0.861430 0.138570
1078 H 2 0.883962 0.116038
1079 H 2 0.868158 0.131842
1080 H 2 0.878813 0.121187
1081 H 2 0.867451 0.132549
1082 H 2 0.863837 0.136163
1083 H 2 0.877410 0.122590
1084 H 2 0.886625 0.113375
1085 H 2 0.867075 0.132925
1086 H 2 0.868373 0.131627
1087 H 2 0.864473 0.135527
1088 H 2 0.842685 0.157315
1089 H 2 0.864278 0.135722
1090 H 2 0.885772 0.114228
1091 H 2 0.833881 0.166119
1092 H 2 0.859079 0.140921
1093 H 2 0.877923 0.122077
1094 H 2 0.845999 0.154001
1095 H 2 0.886182 0.113818
1096 H 2 0.874181 0.125819
1097 H 2 0.840705 0.159295
1098 H 2 0.857673 0.142327
1099 H 2 0.854512 0.145488
1100 H 2 0.852494 0.147506
1101 H 2 0.867303 0.132697
1102 H 2 0.864987 0.135013
1103 H 2 0.836827 0.163173
1104 H 2 0.846629 0.153371
1105 H 2 0.882741 0.117259
1106 H 2 0.873052 0.126948
1107 H 2 0.832992 0.167008
1108 H 2 0.849170 0.150830
1109 H 2 0.871297 0.128703
1110 H 2 0.865772 0.134228
1111 H 2 0.838122 0.161878
1112 H 2 0.865699 0.134301
1113 H 2 0.869367 0.130633
1114 H 2 0.837535 0.162465
1115 H 2 0.883471 0.116529
1116 H 2 0.874976 0.125024
1117 H 2 0.850450 0.149550
1118 H 2 0.852778 0.147222
1119 H 2 0.876105 0.123895
1120 H 2 0.867055 0.132945
1121 H 2 0.854534 0.145466
1122 H 2 0.852477 0.147523
1123 H 2 0.840512 0.159488
1124 H 2 0.851769 0.148231
1125 H 2 0.860340 0.139660
1126 H 2 0.872503 0.127497
1127 H 2 0.866136 0.133864
1128 H 2 0.847966 0.152034
1129 H 2 0.845190 0.154810
1130 H 2 0.859561 0.140439
1131 H 2 0.856098 0.143902
1132 H 2 0.850020 0.149980
1133 H 2 0.835228 0.164772
1134 H 2 0.885450 0.114550
1135 H 2 0.864409 0.135591
1136 H 2 0.856254 0.143746
1137 H 2 0.862179 0.137821
1138 H 2 0.872278 0.127722
1139 H 2 0.859174 0.140826
1140 H 2 0.860197 0.139803
1141 H 2 0.862448 0.137552
1142 H 2 0.844818 0.155182
1143 H 2 0.879324 0.120676
1144 H 2 0.873942 0.126058
1145 H 2 0.827160 0.172840
1146 H 2 0.854141 0.145859
1147 H 2 0.854415 0.145585
1148 H 2 0.823393 0.176607
1149 H 2 0.848792 0.151208
1150 H 2 0.846929 0.153071
1151 H 2 0.823805 0.176195
1152 H 2 0.873700 0.126300
1153 H 2 0.852277 0.147723
1154 H 2 0.852135 0.147865
1155 H 2 0.868256 0.131744
1156 H 2 0.845702 0.154298
1157 H 2 0.844352 0.155648
1158 H 2 0.838663 0.161337
1159 H 2 0.842585 0.157415
1160 H 2 0.870234 0.129766
1161 H 2 0.883090 0.116910
1162 H 2 0.883030 0.116970
1163 H 2 0.858608 0.141392
1164 H 2 0.839709 0.160291
1165 H 2 0.853384 0.146616
1166 H 2 0.834360 0.165640
1167 H 2 0.869790 0.130210
1168 H 2 0.842954 0.157046
1169 H 2 0.844437 0.155563
1170 H 2 0.887855 0.112145
1171 H 2 0.867226 0.132774
1172 H 2 0.838178 0.161822
1173 H 2 0.835430 0.164570
1174 H 2 0.872534 0.127466
1175 H 2 0.876977 0.123023
1176 H 2 0.868084 0.131916
1177 H 2 0.870761 0.129239
1178 H 2 0.852659 0.147341
1179 H 2 0.857210 0.142790
1180 H 2 0.849990 0.150010
1181 H 2 0.850399 0.149601
1182 H 2 0.845487 0.154513
1183 H 2 0.839780 0.160220
1184 H 2 0.853008 0.146992
1185 H 2 0.832967 0.167033
1186 H 2 0.846571 0.153429
1187 H 2 0.865953 0.134047
1188 H 2 0.864099 0.135901
1189 H 2 0.855312 0.144688
1190 H 2 0.812998 0.187002
1191 H 2 0.873119 0.126881
1192 H 2 0.869532 0.130468
1193 H 2 0.850642 0.149358
1194 H 2 0.855803 0.144197
1195 H 2 0.881232 0.118768
1196 H 2 0.861963 0.138037
1197 H 2 0.865103 0.134897
1198 H 2 0.862082 0.137918
1199 H 2 0.841555 0.158445
1200 H 2 0.866273 0.133727
1201 H 2 0.856494 0.143506
1202 H 2 0.835682 0.164318
1203 H 2 0.862592 0.137408
1204 H 2 0.867079 0.132921
1205 H 2 0.880216 0.119784
1206 H 2 0.864856 0.135144
1207 H 2 0.864537 0.135463
1208 H 2 0.854512 0.145488
1209 H 2 0.857799 0.142201
1210 H 2 0.858003 0.141997
1211 H 2 0.841467 0.158533
1212 H 2 0.844763 0.155237
1213 H 2 0.867204 0.132796
1214 H 2 0.838927 0.161073
1215 H 2 0.837981 0.162019
1216 H 2 0.849438 0.150562
1217 H 2 0.854993 0.145007
1218 H 2 0.853001 0.146999
1219 H 2 0.878122 0.121878
1220 H 2 0.868414 0.131586
1221 H 2 0.895374 0.104626
1222 H 2 0.894339 0.105661
1223 H 2 0.856932 0.143068
1224 H 2 0.879522 0.120478
1225 H 2 0.890740 0.109260
1226 H 2 0.847948 0.152052
1227 H 2 0.868161 0.131839
1228 H 2 0.842614 0.157386
1229 H 2 0.825261 0.174739
1230 H 2 0.885135 0.114865
1231 H 2 0.862939 0.137061
1232 H 2 0.857751 0.142249
1233 H 2 0.864160 0.135840
1234 H 2 0.883257 0.116743
1235 H 2 0.871171 0.128829
1236 H 2 0.874740 0.125260
1237 H 2 0.830968 0.169032
1238 H 2 0.867896 0.132104
1239 H 2 0.860720 0.139280
1240 H 2 0.859749 0.140251
1241 H 2 0.857428 0.142572
1242 H 2 0.845698 0.154302
1243 H 2 0.832142 0.167858
1244 H 2 0.835327 0.164673
1245 H 2 0.855281 0.144719
1246 H 2 0.849152 0.150848
1247 H 2 0.865020 0.134980
1248 H 2 0.844818 0.155182
1249 H 2 0.872637 0.127363
1250 H 2 0.880734 0.119266
1251 H 2 0.869934 0.130066
1252 H 2 0.856590 0.143410
1253 H 2 0.837624 0.162376
1254 H 2 0.841501 0.158499
1255 H 2 0.839573 0.160427
1256 H 2 0.870944 0.129056
1257 H 2 0.879831 0.120169
1258 H 2 0.841196 0.158804
1259 H 2 0.857329 0.142671
1260 H 2 0.845771 0.154229
1261 H 2 0.857148 0.142852
1262 H 2 0.866109 0.133891
1263 H 2 0.888553 0.111447
1264 H 2 0.866638 0.133362
1265 H 2 0.851871 0.148129
1266 H 2 0.835473 0.164527
1267 H 2 0.857816 0.142184
1268 H 2 0.880964 0.119036
1269 H 2 0.895777 0.104223
1270 H 2 0.865788 0.134212
1271 H 2 0.849137 0.150863
1272 H 2 0.824999 0.175001
1273 H 2 0.835597 0.164403
1274 H 2 0.852910 0.147090
1275 H 2 0.848430 0.151570
1276 H 2 0.851084 0.148916
1277 H 2 0.872965 0.127035
1278 H 2 0.884824 0.115176
1279 H 2 0.843681 0.156319
1280 H 2 0.846228 0.153772
1281 H 2 0.887449 0.112551
1282 H 2 0.837756 0.162244
1283 H 2 0.861239 0.138761
1284 H 2 0.873753 0.126247
1285 H 2 0.871081 0.128919
1286 H 2 0.878216 0.121784
1287 H 2 0.868112 0.131888
1288 H 2 0.860366 0.139634
1289 H 2 0.878514 0.121486
1290 H 2 0.862658 0.137342
1291 H 2 0.881991 0.118009
1292 H 2 0.840975 0.159025
1293 H 2 0.838284 0.161716
1294 H 2 0.844207 0.155793
1295 H 2 0.862727 0.137273
1296 H 2 0.861718 0.138282
1297 H 2 0.880070 0.119930
1298 H 2 0.871537 0.128463
1299 H 2 0.844641 0.155359
1300 H 2 0.850077 0.149923
1301 H 2 0.839461 0.160539
1302 H 2 0.856134 0.143866
1303 H 2 0.886396 0.113604
1304 H 2 0.888911 0.111089
1305 H 2 0.875369 0.124631
1306 H 2 0.883705 0.116295
1307 H 2 0.866145 0.133855
1308 H 2 0.820731 0.179269
1309 H 2 0.865176 0.134824
1310 H 2 0.839769 0.160231
1311 H 2 0.859721 0.140279
1312 H 2 0.835810 0.164190
1313 H 2 0.835054 0.164946
1314 H 2 0.870547 0.129453
1315 H 2 0.854022 0.145978
1316 H 2 0.786941 0.213059
1317 H 2 0.872147 0.127853
1318 H 2 0.872622 0.127378
1319 H 2 0.847540 0.152460
1320 H 2 0.852271 0.147729
1321 H 2 0.861403 0.138597
1322 H 2 0.866504 0.133496
1323 H 2 0.848752 0.151248
1324 H 2 0.832590 0.167410
1325 H 2 0.860894 0.139106
1326 H 2 0.857067 0.142933
1327 H 2 0.866688 0.133312
1328 H 2 0.861446 0.138554
1329 H 2 0.854162 0.145838
1330 H 2 0.841156 0.158844
1331 H 2 0.851398 0.148602
1332 H 2 0.863098 0.136902
1333 H 2 0.875802 0.124198
1334 H 2 0.853614 0.146386
1335 H 2 0.855203 0.144797
1336 H 2 0.820260 0.179740
1337 H 2 0.861795 0.138205
1338 H 2 0.877368 0.122632
1339 H 2 0.861995 0.138005
1340 H 2 0.862094 0.137906
1341 H 2 0.884624 0.115376
1342 H 2 0.867003 0.132997
1343 H 2 0.847267 0.152733
1344 H 2 0.797779 0.202221
1345 H 2 0.840594 0.159406
1346 H 2 0.853219 0.146781
1347 H 2 0.849530 0.150470
1348 H 2 0.819355 0.180645
1349 H 2 0.859619 0.140381
1350 H 2 0.851465 0.148535
1351 H 2 0.871306 0.128694
1352 H 2 0.848724 0.151276
1353 H 2 0.822807 0.177193
1354 H 2 0.864082 0.135918
1355 H 2 0.848691 0.151309
1356 H 2 0.883862 0.116138
1357 H 2 0.866689 0.133311
1358 H 2 0.857912 0.142088
1359 H 2 0.866525 0.133475
1360 H 2 0.855710 0.144290
1361 H 2 0.879646 0.120354
1362 H 2 0.870674 0.129326
1363 H 2 0.870154 0.129846
1364 H 2 0.858426 0.141574
1365 H 2 0.866261 0.133739
1366 H 2 0.838562 0.161438
1367 H 2 0.899259 0.100741
1368 H 2 0.860332 0.139668
1369 H 2 0.851531 0.148469
1370 H 2 0.868879 0.131121
1371 H 2 0.806245 0.193755
1372 H 2 0.808961 0.191039
1373 H 2 0.851058 0.148942
1374 H 2 0.842672 0.157328
1375 H 2 0.849894 0.150106
1376 H 2 0.880822 0.119178
1377 H 2 0.883552 0.116448
1378 H 2 0.879604 0.120396
1379 H 2 0.869241 0.130759
1380 H 2 0.840913 0.159087
1381 H 2 0.846079 0.153921
1382 H 2 0.850736 0.149264
1383 H 2 0.877960 0.122040
1384 H 2 0.859659 0.140341
1385 H 2 0.841189 0.158811
1386 H 2 0.876472 0.123528
1387 H 2 0.836169 0.163831
1388 H 2 0.882312 0.117688
1389 H 2 0.850329 0.149671
1390 H 2 0.841610 0.158390
1391 H 2 0.872456 0.127544
1392 H 2 0.865737 0.134263
1393 H 2 0.851013 0.148987
1394 H 2 0.832573 0.167427
1395 H 2 0.877904 0.122096
1396 H 2 0.865825 0.134175
1397 H 2 0.842271 0.157729
1398 H 2 0.871280 0.128720
1399 H 2 0.858693 0.141307
1400 H 2 0.878517 0.121483
1401 H 2 0.840134 0.159866
1402 H 2 0.849799 0.150201
1403 H 2 0.898562 0.101438
1404 H 2 0.830146 0.169854
1405 H 2 0.848677 0.151323
1406 H 2 0.879750 0.120250
1407 H 2 0.848027 0.151973
1408 H 2 0.846709 0.153291
1409 H 2 0.849369 0.150631
1410 H 2 0.858820 0.141180
1411 H 2 0.823121 0.176879
1412 H 2 0.844202 0.155798
1413 H 2 0.867837 0.132163
1414 H 2 0.849946 0.150054
1415 H 2 0.838046 0.161954
1416 H 2 0.860183 0.139817
1417 H 2 0.861333 0.138667
1418 H 2 0.835989 0.164011
1419 H 2 0.877162 0.122838
1420 H 2 0.839218 0.160782
1421 H 2 0.856514 0.143486
1422 H 2 0.838566 0.161434
1423 H 2 0.865687 0.134313
1424 H 2 0.815045 0.184955
1425 H 2 0.876757 0.123243
1426 H 2 0.857147 0.142853
1427 H 2 0.865448 0.134552
1428 H 2 0.859631 0.140369
1429 H 2 0.856273 0.143727
1430 H 2 0.877906 0.122094
1431 H 2 0.872869 0.127131
1432 H 2 0.871269 0.128731
1433 H 2 0.870263 0.129737
1434 H 2 0.856582 0.143418
1435 H 2 0.853642 0.146358
1436 H 2 0.863170 0.136830
1437 H 2 0.842819 0.157181
1438 H 2 0.830279 0.169721
1439 H 2 0.868504 0.131496
1440 H 2 0.876337 0.123663
1441 H 2 0.887480 0.112520
1442 H 2 0.854554 0.145446
1443 H 2 0.859272 0.140728
1444 H 2 0.836622 0.163378
1445 H 2 0.838312 0.161688
1446 H 2 0.889306 0.110694
1447 H 2 0.824716 0.175284
1448 H 2 0.889018 0.110982
1449 H 2 0.860240 0.139760
1450 H 2 0.865774 0.134226
1451 H 2 0.855878 0.144122
1452 H 2 0.863320 0.136680
1453 H 2 0.873071 0.126929
1454 H 2 0.854929 0.145071
1455 H 2 0.888190 0.111810
1456 H 2 0.859140 0.140860
1457 H 2 0.864429 0.135571
1458 H 2 0.836351 0.163649
1459 H 2 0.851962 0.148038
1460 H 2 0.848304 0.151696
1461 H 2 0.875320 0.124680
1462 H 2 0.857504 0.142496
1463 H 2 0.878992 0.121008
1464 H 2 0.843521 0.156479
1465 H 2 0.861462 0.138538
1466 H 2 0.842544 0.157456
1467 H 2 0.835289 0.164711
1468 H 2 0.877340 0.122660
1469 H 2 0.863946 0.136054
1470 H 2 0.867751 0.132249
1471 H 2 0.859864 0.140136
1472 H 2 0.873140 0.126860
1473 H 2 0.854803 0.145197
1474 H 2 0.872869 0.127131
1475 H 2 0.852367 0.147633
1476 H 2 0.870418 0.129582
1477 H 2 0.871952 0.128048
1478 H 2 0.840303 0.159697
1479 H 2 0.866209 0.133791
1480 H 2 0.865581 0.134419
1481 H 2 0.860956 0.139044
1482 H 2 0.839884 0.160116
1483 H 2 0.843558 0.156442
1484 H 2 0.856493 0.143507
1485 H 2 0.882469 0.117531
1486 H 2 0.857807 0.142193
1487 H 2 0.880036 0.119964
1488 H 2 0.889659 0.110341
1489 H 2 0.872603 0.127397
1490 H 2 0.875235 0.124765
1491 H 2 0.858387 0.141613
1492 H 2 0.847942 0.152058
1493 H 2 0.860005 0.139995
1494 H 2 0.868087 0.131913
1495 H 2 0.845612 0.154388
1496 H 2 0.841483 0.158517
1497 H 2 0.871311 0.128689
1498 H 2 0.861537 0.138463
1499 H 2 0.852546 0.147454
1500 H 2 0.841200 0.158800
1501 H 2 0.840190 0.159810
1502 H 2 0.881193 0.118807
1503 H 2 0.841444 0.158556
1504 H 2 0.861270 0.138730
1505 H 2 0.885437 0.114563
1506 H 2 0.849749 0.150251
1507 H 2 0.880611 0.119389
1508 H 2 0.848339 0.151661
1509 H 2 0.859712 0.140288
1510 H 2 0.849221 0.150779
1511 H 2 0.876351 0.123649
1512 H 2 0.855227 0.144773
1513 H 2 0.855224 0.144776
1514 H 2 0.884399 0.115601
1515 H 2 0.887932 0.112068
1516 H 2 0.878002 0.121998
1517 H 2 0.838356 0.161644
1518 H 2 0.860465 0.139535
1519 H 2 0.879400 0.120600
1520 H 2 0.863596 0.136404
1521 H 2 0.817866 0.182134
1522 H 2 0.858106 0.141894
1523 H 2 0.843292 0.156708
1524 H 2 0.857601 0.142399
1525 H 2 0.852223 0.147777
1526 H 2 0.821142 0.178858
1527 H 2 0.840228 0.159772
1528 H 2 0.850760 0.149240
1529 H 2 0.897350 0.102650
1530 H 2 0.855768 0.144232
1531 H 2 0.871993 0.128007
1532 H 2 0.866188 0.133812
1533 H 2 0.854553 0.145447
1534 H 2 0.856404 0.143596
1535 H 2 0.873635 0.126365
1536 H 2 0.866845 0.133155
# Total charge 4096.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 6.000 7.152 -1.152
2 O 1 6.000 7.179 -1.179
3 O 1 6.000 7.155 -1.155
4 O 1 6.000 7.164 -1.164
5 O 1 6.000 7.151 -1.151
6 O 1 6.000 7.158 -1.158
7 O 1 6.000 7.150 -1.150
8 O 1 6.000 7.155 -1.155
9 O 1 6.000 7.153 -1.153
10 O 1 6.000 7.159 -1.159
11 O 1 6.000 7.155 -1.155
12 O 1 6.000 7.140 -1.140
13 O 1 6.000 7.138 -1.138
14 O 1 6.000 7.160 -1.160
15 O 1 6.000 7.179 -1.179
16 O 1 6.000 7.125 -1.125
17 O 1 6.000 7.139 -1.139
18 O 1 6.000 7.138 -1.138
19 O 1 6.000 7.152 -1.152
20 O 1 6.000 7.165 -1.165
21 O 1 6.000 7.149 -1.149
22 O 1 6.000 7.131 -1.131
23 O 1 6.000 7.143 -1.143
24 O 1 6.000 7.156 -1.156
25 O 1 6.000 7.161 -1.161
26 O 1 6.000 7.163 -1.163
27 O 1 6.000 7.157 -1.157
28 O 1 6.000 7.172 -1.172
29 O 1 6.000 7.154 -1.154
30 O 1 6.000 7.131 -1.131
31 O 1 6.000 7.154 -1.154
32 O 1 6.000 7.175 -1.175
33 O 1 6.000 7.150 -1.150
34 O 1 6.000 7.133 -1.133
35 O 1 6.000 7.168 -1.168
36 O 1 6.000 7.160 -1.160
37 O 1 6.000 7.158 -1.158
38 O 1 6.000 7.151 -1.151
39 O 1 6.000 7.135 -1.135
40 O 1 6.000 7.139 -1.139
41 O 1 6.000 7.183 -1.183
42 O 1 6.000 7.151 -1.151
43 O 1 6.000 7.144 -1.144
44 O 1 6.000 7.151 -1.151
45 O 1 6.000 7.155 -1.155
46 O 1 6.000 7.162 -1.162
47 O 1 6.000 7.151 -1.151
48 O 1 6.000 7.124 -1.124
49 O 1 6.000 7.154 -1.154
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1151 H 2 1.000 0.403 0.597
1152 H 2 1.000 0.435 0.565
1153 H 2 1.000 0.410 0.590
1154 H 2 1.000 0.414 0.586
1155 H 2 1.000 0.437 0.563
1156 H 2 1.000 0.414 0.586
1157 H 2 1.000 0.422 0.578
1158 H 2 1.000 0.409 0.591
1159 H 2 1.000 0.423 0.577
1160 H 2 1.000 0.426 0.574
1161 H 2 1.000 0.437 0.563
1162 H 2 1.000 0.431 0.569
1163 H 2 1.000 0.429 0.571
1164 H 2 1.000 0.421 0.579
1165 H 2 1.000 0.425 0.575
1166 H 2 1.000 0.396 0.604
1167 H 2 1.000 0.424 0.576
1168 H 2 1.000 0.410 0.590
1169 H 2 1.000 0.421 0.579
1170 H 2 1.000 0.447 0.553
1171 H 2 1.000 0.415 0.585
1172 H 2 1.000 0.420 0.580
1173 H 2 1.000 0.414 0.586
1174 H 2 1.000 0.433 0.567
1175 H 2 1.000 0.430 0.570
1176 H 2 1.000 0.422 0.578
1177 H 2 1.000 0.434 0.566
1178 H 2 1.000 0.412 0.588
1179 H 2 1.000 0.432 0.568
1180 H 2 1.000 0.422 0.578
1181 H 2 1.000 0.413 0.587
1182 H 2 1.000 0.416 0.584
1183 H 2 1.000 0.412 0.588
1184 H 2 1.000 0.424 0.576
1185 H 2 1.000 0.418 0.582
1186 H 2 1.000 0.420 0.580
1187 H 2 1.000 0.425 0.575
1188 H 2 1.000 0.419 0.581
1189 H 2 1.000 0.419 0.581
1190 H 2 1.000 0.414 0.586
1191 H 2 1.000 0.429 0.571
1192 H 2 1.000 0.416 0.584
1193 H 2 1.000 0.432 0.568
1194 H 2 1.000 0.431 0.569
1195 H 2 1.000 0.426 0.574
1196 H 2 1.000 0.430 0.570
1197 H 2 1.000 0.430 0.570
1198 H 2 1.000 0.424 0.576
1199 H 2 1.000 0.418 0.582
1200 H 2 1.000 0.438 0.562
1201 H 2 1.000 0.432 0.568
1202 H 2 1.000 0.414 0.586
1203 H 2 1.000 0.424 0.576
1204 H 2 1.000 0.435 0.565
1205 H 2 1.000 0.426 0.574
1206 H 2 1.000 0.435 0.565
1207 H 2 1.000 0.434 0.566
1208 H 2 1.000 0.425 0.575
1209 H 2 1.000 0.415 0.585
1210 H 2 1.000 0.415 0.585
1211 H 2 1.000 0.420 0.580
1212 H 2 1.000 0.413 0.587
1213 H 2 1.000 0.430 0.570
1214 H 2 1.000 0.422 0.578
1215 H 2 1.000 0.411 0.589
1216 H 2 1.000 0.425 0.575
1217 H 2 1.000 0.424 0.576
1218 H 2 1.000 0.414 0.586
1219 H 2 1.000 0.431 0.569
1220 H 2 1.000 0.431 0.569
1221 H 2 1.000 0.431 0.569
1222 H 2 1.000 0.445 0.555
1223 H 2 1.000 0.424 0.576
1224 H 2 1.000 0.432 0.568
1225 H 2 1.000 0.436 0.564
1226 H 2 1.000 0.420 0.580
1227 H 2 1.000 0.434 0.566
1228 H 2 1.000 0.420 0.580
1229 H 2 1.000 0.413 0.587
1230 H 2 1.000 0.435 0.565
1231 H 2 1.000 0.428 0.572
1232 H 2 1.000 0.410 0.590
1233 H 2 1.000 0.432 0.568
1234 H 2 1.000 0.444 0.556
1235 H 2 1.000 0.420 0.580
1236 H 2 1.000 0.437 0.563
1237 H 2 1.000 0.406 0.594
1238 H 2 1.000 0.438 0.562
1239 H 2 1.000 0.417 0.583
1240 H 2 1.000 0.425 0.575
1241 H 2 1.000 0.422 0.578
1242 H 2 1.000 0.421 0.579
1243 H 2 1.000 0.406 0.594
1244 H 2 1.000 0.427 0.573
1245 H 2 1.000 0.423 0.577
1246 H 2 1.000 0.420 0.580
1247 H 2 1.000 0.433 0.567
1248 H 2 1.000 0.416 0.584
1249 H 2 1.000 0.432 0.568
1250 H 2 1.000 0.439 0.561
1251 H 2 1.000 0.432 0.568
1252 H 2 1.000 0.428 0.572
1253 H 2 1.000 0.421 0.579
1254 H 2 1.000 0.415 0.585
1255 H 2 1.000 0.420 0.580
1256 H 2 1.000 0.436 0.564
1257 H 2 1.000 0.436 0.564
1258 H 2 1.000 0.424 0.576
1259 H 2 1.000 0.420 0.580
1260 H 2 1.000 0.414 0.586
1261 H 2 1.000 0.419 0.581
1262 H 2 1.000 0.422 0.578
1263 H 2 1.000 0.447 0.553
1264 H 2 1.000 0.419 0.581
1265 H 2 1.000 0.431 0.569
1266 H 2 1.000 0.410 0.590
1267 H 2 1.000 0.427 0.573
1268 H 2 1.000 0.430 0.570
1269 H 2 1.000 0.440 0.560
1270 H 2 1.000 0.428 0.572
1271 H 2 1.000 0.431 0.569
1272 H 2 1.000 0.398 0.602
1273 H 2 1.000 0.420 0.580
1274 H 2 1.000 0.433 0.567
1275 H 2 1.000 0.423 0.577
1276 H 2 1.000 0.416 0.584
1277 H 2 1.000 0.434 0.566
1278 H 2 1.000 0.439 0.561
1279 H 2 1.000 0.427 0.573
1280 H 2 1.000 0.412 0.588
1281 H 2 1.000 0.440 0.560
1282 H 2 1.000 0.416 0.584
1283 H 2 1.000 0.419 0.581
1284 H 2 1.000 0.417 0.583
1285 H 2 1.000 0.430 0.570
1286 H 2 1.000 0.435 0.565
1287 H 2 1.000 0.431 0.569
1288 H 2 1.000 0.410 0.590
1289 H 2 1.000 0.434 0.566
1290 H 2 1.000 0.428 0.572
1291 H 2 1.000 0.442 0.558
1292 H 2 1.000 0.408 0.592
1293 H 2 1.000 0.402 0.598
1294 H 2 1.000 0.416 0.584
1295 H 2 1.000 0.428 0.572
1296 H 2 1.000 0.421 0.579
1297 H 2 1.000 0.428 0.572
1298 H 2 1.000 0.422 0.578
1299 H 2 1.000 0.416 0.584
1300 H 2 1.000 0.420 0.580
1301 H 2 1.000 0.414 0.586
1302 H 2 1.000 0.417 0.583
1303 H 2 1.000 0.447 0.553
1304 H 2 1.000 0.441 0.559
1305 H 2 1.000 0.426 0.574
1306 H 2 1.000 0.429 0.571
1307 H 2 1.000 0.434 0.566
1308 H 2 1.000 0.404 0.596
1309 H 2 1.000 0.425 0.575
1310 H 2 1.000 0.413 0.587
1311 H 2 1.000 0.418 0.582
1312 H 2 1.000 0.417 0.583
1313 H 2 1.000 0.420 0.580
1314 H 2 1.000 0.428 0.572
1315 H 2 1.000 0.419 0.581
1316 H 2 1.000 0.406 0.594
1317 H 2 1.000 0.423 0.577
1318 H 2 1.000 0.433 0.567
1319 H 2 1.000 0.422 0.578
1320 H 2 1.000 0.430 0.570
1321 H 2 1.000 0.431 0.569
1322 H 2 1.000 0.418 0.582
1323 H 2 1.000 0.421 0.579
1324 H 2 1.000 0.411 0.589
1325 H 2 1.000 0.422 0.578
1326 H 2 1.000 0.415 0.585
1327 H 2 1.000 0.419 0.581
1328 H 2 1.000 0.417 0.583
1329 H 2 1.000 0.427 0.573
1330 H 2 1.000 0.421 0.579
1331 H 2 1.000 0.427 0.573
1332 H 2 1.000 0.422 0.578
1333 H 2 1.000 0.435 0.565
1334 H 2 1.000 0.409 0.591
1335 H 2 1.000 0.432 0.568
1336 H 2 1.000 0.421 0.579
1337 H 2 1.000 0.432 0.568
1338 H 2 1.000 0.433 0.567
1339 H 2 1.000 0.437 0.563
1340 H 2 1.000 0.412 0.588
1341 H 2 1.000 0.441 0.559
1342 H 2 1.000 0.429 0.571
1343 H 2 1.000 0.414 0.586
1344 H 2 1.000 0.407 0.593
1345 H 2 1.000 0.420 0.580
1346 H 2 1.000 0.425 0.575
1347 H 2 1.000 0.424 0.576
1348 H 2 1.000 0.399 0.601
1349 H 2 1.000 0.433 0.567
1350 H 2 1.000 0.417 0.583
1351 H 2 1.000 0.421 0.579
1352 H 2 1.000 0.428 0.572
1353 H 2 1.000 0.395 0.605
1354 H 2 1.000 0.432 0.568
1355 H 2 1.000 0.411 0.589
1356 H 2 1.000 0.441 0.559
1357 H 2 1.000 0.426 0.574
1358 H 2 1.000 0.434 0.566
1359 H 2 1.000 0.439 0.561
1360 H 2 1.000 0.419 0.581
1361 H 2 1.000 0.442 0.558
1362 H 2 1.000 0.435 0.565
1363 H 2 1.000 0.421 0.579
1364 H 2 1.000 0.429 0.571
1365 H 2 1.000 0.413 0.587
1366 H 2 1.000 0.414 0.586
1367 H 2 1.000 0.450 0.550
1368 H 2 1.000 0.402 0.598
1369 H 2 1.000 0.414 0.586
1370 H 2 1.000 0.435 0.565
1371 H 2 1.000 0.416 0.584
1372 H 2 1.000 0.406 0.594
1373 H 2 1.000 0.420 0.580
1374 H 2 1.000 0.422 0.578
1375 H 2 1.000 0.424 0.576
1376 H 2 1.000 0.427 0.573
1377 H 2 1.000 0.432 0.568
1378 H 2 1.000 0.425 0.575
1379 H 2 1.000 0.432 0.568
1380 H 2 1.000 0.401 0.599
1381 H 2 1.000 0.409 0.591
1382 H 2 1.000 0.428 0.572
1383 H 2 1.000 0.441 0.559
1384 H 2 1.000 0.430 0.570
1385 H 2 1.000 0.418 0.582
1386 H 2 1.000 0.443 0.557
1387 H 2 1.000 0.409 0.591
1388 H 2 1.000 0.443 0.557
1389 H 2 1.000 0.415 0.585
1390 H 2 1.000 0.420 0.580
1391 H 2 1.000 0.433 0.567
1392 H 2 1.000 0.424 0.576
1393 H 2 1.000 0.423 0.577
1394 H 2 1.000 0.415 0.585
1395 H 2 1.000 0.438 0.562
1396 H 2 1.000 0.419 0.581
1397 H 2 1.000 0.410 0.590
1398 H 2 1.000 0.428 0.572
1399 H 2 1.000 0.426 0.574
1400 H 2 1.000 0.442 0.558
1401 H 2 1.000 0.408 0.592
1402 H 2 1.000 0.430 0.570
1403 H 2 1.000 0.442 0.558
1404 H 2 1.000 0.407 0.593
1405 H 2 1.000 0.412 0.588
1406 H 2 1.000 0.430 0.570
1407 H 2 1.000 0.418 0.582
1408 H 2 1.000 0.421 0.579
1409 H 2 1.000 0.414 0.586
1410 H 2 1.000 0.414 0.586
1411 H 2 1.000 0.413 0.587
1412 H 2 1.000 0.425 0.575
1413 H 2 1.000 0.427 0.573
1414 H 2 1.000 0.407 0.593
1415 H 2 1.000 0.420 0.580
1416 H 2 1.000 0.428 0.572
1417 H 2 1.000 0.417 0.583
1418 H 2 1.000 0.410 0.590
1419 H 2 1.000 0.440 0.560
1420 H 2 1.000 0.422 0.578
1421 H 2 1.000 0.430 0.570
1422 H 2 1.000 0.412 0.588
1423 H 2 1.000 0.441 0.559
1424 H 2 1.000 0.386 0.614
1425 H 2 1.000 0.437 0.563
1426 H 2 1.000 0.411 0.589
1427 H 2 1.000 0.399 0.601
1428 H 2 1.000 0.435 0.565
1429 H 2 1.000 0.421 0.579
1430 H 2 1.000 0.442 0.558
1431 H 2 1.000 0.423 0.577
1432 H 2 1.000 0.427 0.573
1433 H 2 1.000 0.420 0.580
1434 H 2 1.000 0.430 0.570
1435 H 2 1.000 0.417 0.583
1436 H 2 1.000 0.409 0.591
1437 H 2 1.000 0.412 0.588
1438 H 2 1.000 0.401 0.599
1439 H 2 1.000 0.433 0.567
1440 H 2 1.000 0.428 0.572
1441 H 2 1.000 0.433 0.567
1442 H 2 1.000 0.425 0.575
1443 H 2 1.000 0.429 0.571
1444 H 2 1.000 0.405 0.595
1445 H 2 1.000 0.419 0.581
1446 H 2 1.000 0.433 0.567
1447 H 2 1.000 0.406 0.594
1448 H 2 1.000 0.430 0.570
1449 H 2 1.000 0.424 0.576
1450 H 2 1.000 0.423 0.577
1451 H 2 1.000 0.419 0.581
1452 H 2 1.000 0.415 0.585
1453 H 2 1.000 0.418 0.582
1454 H 2 1.000 0.407 0.593
1455 H 2 1.000 0.433 0.567
1456 H 2 1.000 0.415 0.585
1457 H 2 1.000 0.435 0.565
1458 H 2 1.000 0.419 0.581
1459 H 2 1.000 0.426 0.574
1460 H 2 1.000 0.408 0.592
1461 H 2 1.000 0.425 0.575
1462 H 2 1.000 0.415 0.585
1463 H 2 1.000 0.435 0.565
1464 H 2 1.000 0.417 0.583
1465 H 2 1.000 0.427 0.573
1466 H 2 1.000 0.401 0.599
1467 H 2 1.000 0.393 0.607
1468 H 2 1.000 0.445 0.555
1469 H 2 1.000 0.418 0.582
1470 H 2 1.000 0.427 0.573
1471 H 2 1.000 0.426 0.574
1472 H 2 1.000 0.424 0.576
1473 H 2 1.000 0.420 0.580
1474 H 2 1.000 0.418 0.582
1475 H 2 1.000 0.423 0.577
1476 H 2 1.000 0.431 0.569
1477 H 2 1.000 0.426 0.574
1478 H 2 1.000 0.411 0.589
1479 H 2 1.000 0.431 0.569
1480 H 2 1.000 0.426 0.574
1481 H 2 1.000 0.411 0.589
1482 H 2 1.000 0.415 0.585
1483 H 2 1.000 0.415 0.585
1484 H 2 1.000 0.417 0.583
1485 H 2 1.000 0.436 0.564
1486 H 2 1.000 0.427 0.573
1487 H 2 1.000 0.430 0.570
1488 H 2 1.000 0.440 0.560
1489 H 2 1.000 0.432 0.568
1490 H 2 1.000 0.436 0.564
1491 H 2 1.000 0.415 0.585
1492 H 2 1.000 0.412 0.588
1493 H 2 1.000 0.426 0.574
1494 H 2 1.000 0.440 0.560
1495 H 2 1.000 0.425 0.575
1496 H 2 1.000 0.414 0.586
1497 H 2 1.000 0.435 0.565
1498 H 2 1.000 0.421 0.579
1499 H 2 1.000 0.429 0.571
1500 H 2 1.000 0.420 0.580
1501 H 2 1.000 0.404 0.596
1502 H 2 1.000 0.433 0.567
1503 H 2 1.000 0.416 0.584
1504 H 2 1.000 0.424 0.576
1505 H 2 1.000 0.442 0.558
1506 H 2 1.000 0.414 0.586
1507 H 2 1.000 0.432 0.568
1508 H 2 1.000 0.414 0.586
1509 H 2 1.000 0.432 0.568
1510 H 2 1.000 0.409 0.591
1511 H 2 1.000 0.420 0.580
1512 H 2 1.000 0.429 0.571
1513 H 2 1.000 0.422 0.578
1514 H 2 1.000 0.423 0.577
1515 H 2 1.000 0.431 0.569
1516 H 2 1.000 0.429 0.571
1517 H 2 1.000 0.404 0.596
1518 H 2 1.000 0.433 0.567
1519 H 2 1.000 0.435 0.565
1520 H 2 1.000 0.416 0.584
1521 H 2 1.000 0.414 0.586
1522 H 2 1.000 0.427 0.573
1523 H 2 1.000 0.410 0.590
1524 H 2 1.000 0.415 0.585
1525 H 2 1.000 0.432 0.568
1526 H 2 1.000 0.413 0.587
1527 H 2 1.000 0.420 0.580
1528 H 2 1.000 0.407 0.593
1529 H 2 1.000 0.441 0.559
1530 H 2 1.000 0.427 0.573
1531 H 2 1.000 0.422 0.578
1532 H 2 1.000 0.428 0.572
1533 H 2 1.000 0.402 0.598
1534 H 2 1.000 0.421 0.579
1535 H 2 1.000 0.439 0.561
1536 H 2 1.000 0.422 0.578
Total Charge 0.003
!-----------------------------------------------------------------------------!
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 20543393604
HFX_MEM_INFO| Number of sph. DERIV's calculated: 12542871660
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 12542871660
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 4
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8965.619051297038823
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000000961 0.0000038564 -0.0000130105
MD| ***************************************************************************
MD| Step number 389
MD| Time [fs] 194.500000
MD| Conserved quantity [hartree] -0.896358462483E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 229.973909 225.921847
MD| Energy drift per atom [K] -0.267237830768E+03 0.182779361358E+01
MD| Potential energy [hartree] -0.896561905130E+04 -0.896423200226E+04
MD| Kinetic energy [hartree] 0.222866446401E+01 0.223542968598E+01
MD| Temperature [K] 305.449538 306.376746
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 2909
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 11776
Number of independent orbital functions: 11776
Extrapolation method: PS Nth order
Extrapolation order: 2
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 2620
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 10750455671
HFX_MEM_INFO| Number of sph. ERI's calculated: 17351421756
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1530731227
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 3623
HFX_MEM_INFO| Whereof max-vals [MiB]: 2276
HFX_MEM_INFO| Total compression factor ERI's RAM: 3.22
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 288
HFX_MEM_INFO| Size of buffers [MiB]: 228
HFX_MEM_INFO| Number of periodic image cells considered: 7
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 2908
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ cp_fm_cholesky.F:104 *
*******************************************************************************
===== Routine Calling Stack =====
11 cp_fm_cholesky_decompose
10 make_full_inverse_cholesky
9 make_preconditioner
8 prepare_preconditioner
7 init_scf_loop
6 scf_env_do_scf
5 qs_energies
4 qs_forces
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
Possible matches for unknown keyword
EPS_EIGVAL
keyword EPS_GVG in section %__ROOT__%FORCE_EVAL%DFT%QS score: 106
keyword EPS_PPL in section %__ROOT__%FORCE_EVAL%DFT%QS score: 105
keyword EPS_PPNL in section %__ROOT__%FORCE_EVAL%DFT%QS score: 105
keyword EPS_FIT in section %__ROOT__%FORCE_EVAL%DFT%QS score: 105
keyword EPS_ISO in section %__ROOT__%FORCE_EVAL%DFT%QS score: 105
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ found an unknown keyword EPS_EIGVAL in section QS *
* | *
* O/| *
* /| | *
* / \ input_parsing.F:246 *
*******************************************************************************
===== Routine Calling Stack =====
5 section_vals_parse
4 section_vals_parse
3 section_vals_parse
2 section_vals_parse
1 read_input
*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: H2O-512-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 448
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-09-01 20:01:47.863
***** ** *** *** ** PROGRAM STARTED ON cm4r15c02s06
** **** ****** PROGRAM STARTED BY di35heh
***** ** ** ** ** PROGRAM PROCESS ID 157745
**** ** ******* ** PROGRAM STARTED IN /dss/dsshome1/03/di35heh/H2O-512/pw6b
95d3/HF_34/H2O/md1
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number:
CP2K| cp2kflags: omp libint fftw3 fftw3_mkl libxc parallel scalapack xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2025-08-01 16:39:38
CP2K| Program compiled on cm4devel
CP2K| Program compiled for x86_64
CP2K| Data directory path /dss/lrzsys/sys/spack/release/24.4.0/opt/icelake/c
CP2K| Input file name H2O_512.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-512
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 448
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8480+
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527995984 527995952 527995988 527995973
MEMORY| MemFree 477224220 475157596 478011896 477087676
MEMORY| Buffers 1144 1104 1144 1120
MEMORY| Cached 6502912 5815584 8945716 6898798
MEMORY| Slab 1665936 1566596 1700032 1651793
MEMORY| SReclaimable 302792 265624 309004 294714
MEMORY| MemLikelyFree 484031068 484031068 484550152 484282309
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 15369.530104
CELL_TOP| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_TOP| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_TOP| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 15369.530104
CELL| Vector a [angstrom]: 24.863 0.000 0.000 |a| = 24.863000
CELL| Vector b [angstrom]: 0.000 24.863 0.000 |b| = 24.863000
CELL| Vector c [angstrom]: 0.000 0.000 24.863 |c| = 24.863000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 15369.530104
CELL_REF| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_REF| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_REF| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
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** **
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** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
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DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_MGGA_XC_PW6B95:
FUNCTIONAL| [1] Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005),
FUNCTIONAL| doi: 10.1021/jp050536c
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| a1 Damping Factor: 0.4145
vdW POTENTIAL| s8 Scaling Factor: 1.2177
vdW POTENTIAL| a2 Damping Factor: 4.8593
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 300.0
QS| Multi grid cutoff [a.u.]: 1) grid level 300.0
QS| 2) grid level 100.0
QS| 3) grid level 33.3
QS| 4) grid level 11.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 40.0
QS| Interaction thresholds: eps_pgf_orb: 3.2E-08
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-17
QS| eps_rho_gspace: 1.0E-15
QS| eps_rho_rspace: 1.0E-15
QS| eps_gvg_rspace: 3.2E-08
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 3.2E-10
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 512
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 12.015955 1.228006
5.108150 1.271453
2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 8
Number of spherical basis functions: 8
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.270610 0.267404
2 1 1s 0.884930 0.707256
8.504090 -0.906597
3 1 1px 0.310400 0.330250
3 1 1py 0.310400 0.330250
3 1 1pz 0.310400 0.330250
4 1 1px 1.382560 1.756990
6.082640 3.818529
4 1 1py 1.382560 1.756990
6.082640 3.818529
4 1 1pz 1.382560 1.756990
6.082640 3.818529
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE0-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.214783
Electronic configuration (s p d ...): 2 4 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.246710 -16.655333 2.508548
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.221002 18.343705
2. Atomic kind: H Number of atoms: 1024
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 9
Number of spherical basis functions: 9
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 11.478000 -0.079256
3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 4s 11.478000 -0.246880
3.700759 0.023016
1.446884 -1.109374
0.716815 1.524652
0.247919 -0.227968
0.066918 -0.037343
0.021708 0.005696
1 4 3px 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3py 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3pz 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 5 4px 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4py 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4pz 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 2
Number of spherical basis functions: 2
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.404894
3.585030 0.334062
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 1536
- Shell sets: 1536
- Shells: 9216
- Primitive Cartesian functions: 10752
- Cartesian basis functions: 21504
- Spherical basis functions: 20480
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 4096
- Shells: 4096
- Primitive Cartesian functions: 6144
- Cartesian basis functions: 6144
- Spherical basis functions: 6144
Maximum angular momentum 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 5.286865 6.529745 6.978869 6.0000 15.9994
2 1 O 8 4.706213 4.912410 8.980763 6.0000 15.9994
3 1 O 8 3.878767 17.726590 16.685857 6.0000 15.9994
4 1 O 8 10.861090 14.127842 12.725370 6.0000 15.9994
5 1 O 8 22.448412 5.856242 5.882850 6.0000 15.9994
6 1 O 8 24.325191 1.176189 9.847841 6.0000 15.9994
7 1 O 8 2.300744 23.283060 5.971121 6.0000 15.9994
8 1 O 8 14.291984 5.760217 5.362569 6.0000 15.9994
9 1 O 8 11.811800 2.739450 13.116535 6.0000 15.9994
10 1 O 8 9.707315 11.524470 5.360725 6.0000 15.9994
11 1 O 8 2.436340 9.326104 22.041827 6.0000 15.9994
12 1 O 8 2.437958 11.382476 6.558257 6.0000 15.9994
13 1 O 8 2.989175 11.390133 1.923144 6.0000 15.9994
14 1 O 8 8.834255 3.567118 20.986454 6.0000 15.9994
15 1 O 8 16.263637 1.245004 4.771604 6.0000 15.9994
16 1 O 8 1.905384 9.361713 9.595068 6.0000 15.9994
17 1 O 8 7.132080 1.168611 12.362869 6.0000 15.9994
18 1 O 8 7.542192 4.771301 4.423329 6.0000 15.9994
19 1 O 8 4.373160 1.633539 4.403518 6.0000 15.9994
20 1 O 8 6.639182 3.276062 8.274943 6.0000 15.9994
21 1 O 8 24.822276 10.829935 1.696638 6.0000 15.9994
22 1 O 8 5.529372 4.096514 21.872918 6.0000 15.9994
23 1 O 8 6.170836 6.350069 2.110243 6.0000 15.9994
24 1 O 8 7.959517 6.968684 7.875507 6.0000 15.9994
25 1 O 8 2.196398 3.879689 9.524090 6.0000 15.9994
26 1 O 8 6.843797 15.969988 4.198898 6.0000 15.9994
27 1 O 8 8.068704 9.956944 6.887764 6.0000 15.9994
28 1 O 8 11.576994 10.813962 3.234543 6.0000 15.9994
29 1 O 8 6.957405 11.489665 2.881642 6.0000 15.9994
30 1 O 8 6.056516 12.650344 13.408002 6.0000 15.9994
31 1 O 8 5.297707 17.012147 14.546188 6.0000 15.9994
32 1 O 8 7.990013 7.596992 3.823412 6.0000 15.9994
33 1 O 8 1.976978 6.692090 7.678486 6.0000 15.9994
34 1 O 8 11.900637 1.889049 0.645005 6.0000 15.9994
35 1 O 8 23.522076 3.918022 10.308400 6.0000 15.9994
36 1 O 8 17.477264 24.771349 8.659722 6.0000 15.9994
37 1 O 8 5.733434 12.183500 8.347300 6.0000 15.9994
38 1 O 8 4.658882 24.389513 2.719439 6.0000 15.9994
39 1 O 8 11.466617 6.533918 7.970244 6.0000 15.9994
40 1 O 8 16.921077 2.884957 9.046384 6.0000 15.9994
41 1 O 8 7.343357 2.214133 3.708930 6.0000 15.9994
42 1 O 8 11.820922 2.810538 9.547677 6.0000 15.9994
43 1 O 8 10.155994 14.081250 8.901946 6.0000 15.9994
44 1 O 8 6.456907 3.618585 1.086783 6.0000 15.9994
45 1 O 8 1.171298 0.843898 5.187216 6.0000 15.9994
46 1 O 8 4.646277 10.652489 11.701139 6.0000 15.9994
47 1 O 8 8.108131 25.236133 0.826655 6.0000 15.9994
48 1 O 8 1.678556 2.527684 22.285017 6.0000 15.9994
49 1 O 8 0.622979 8.773470 4.066538 6.0000 15.9994
50 1 O 8 10.180341 2.137575 3.176699 6.0000 15.9994
51 1 O 8 8.332523 4.804296 10.251293 6.0000 15.9994
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979 2 H 1 4.920922 11.937472 24.221912 1.0000 1.0079
980 2 H 1 3.845201 11.629773 23.290972 1.0000 1.0079
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989 2 H 1 6.947183 13.904888 23.206334 1.0000 1.0079
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1103 2 H 1 1.006356 14.643049 11.892185 1.0000 1.0079
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1246 2 H 1 16.665384 2.569374 18.289024 1.0000 1.0079
1247 2 H 1 11.232865 0.585534 15.222539 1.0000 1.0079
1248 2 H 1 11.741655 -0.558923 16.150671 1.0000 1.0079
1249 2 H 1 7.743292 8.561174 14.500457 1.0000 1.0079
1250 2 H 1 8.168594 7.699542 15.682740 1.0000 1.0079
1251 2 H 1 20.850811 1.121377 15.844216 1.0000 1.0079
1252 2 H 1 22.065941 0.897240 16.589460 1.0000 1.0079
1253 2 H 1 2.157982 5.799191 24.333676 1.0000 1.0079
1254 2 H 1 0.690758 5.666285 24.248579 1.0000 1.0079
1255 2 H 1 15.915550 8.558194 15.779517 1.0000 1.0079
1256 2 H 1 14.510586 8.976338 16.083512 1.0000 1.0079
1257 2 H 1 20.313509 11.246542 23.859382 1.0000 1.0079
1258 2 H 1 21.611319 11.380729 24.518804 1.0000 1.0079
1259 2 H 1 20.220379 5.635986 1.473081 1.0000 1.0079
1260 2 H 1 18.845512 5.175628 0.787132 1.0000 1.0079
1261 2 H 1 23.155446 23.416703 11.512790 1.0000 1.0079
1262 2 H 1 24.342533 23.452500 12.550617 1.0000 1.0079
1263 2 H 1 4.714982 9.522167 14.673370 1.0000 1.0079
1264 2 H 1 4.983433 8.398137 15.527313 1.0000 1.0079
1265 2 H 1 3.735094 0.943869 18.315706 1.0000 1.0079
1266 2 H 1 2.704639 1.308589 19.345272 1.0000 1.0079
1267 2 H 1 18.352584 1.436453 16.481048 1.0000 1.0079
1268 2 H 1 18.827888 0.063341 16.215641 1.0000 1.0079
1269 2 H 1 17.781760 7.265277 20.738170 1.0000 1.0079
1270 2 H 1 16.921134 6.388526 19.911551 1.0000 1.0079
1271 2 H 1 19.224298 7.927858 18.671242 1.0000 1.0079
1272 2 H 1 20.495857 8.901594 18.919664 1.0000 1.0079
1273 2 H 1 21.906251 5.329906 3.129668 1.0000 1.0079
1274 2 H 1 22.845267 5.666263 2.028611 1.0000 1.0079
1275 2 H 1 0.857188 11.869742 24.801274 1.0000 1.0079
1276 2 H 1 1.281991 12.893359 23.643287 1.0000 1.0079
1277 2 H 1 24.247233 -0.090077 17.935865 1.0000 1.0079
1278 2 H 1 24.222468 1.164936 18.640321 1.0000 1.0079
1279 2 H 1 23.522611 11.447203 17.907798 1.0000 1.0079
1280 2 H 1 23.020053 12.675670 17.107786 1.0000 1.0079
1281 2 H 1 16.668329 12.978744 9.207872 1.0000 1.0079
1282 2 H 1 17.973045 13.744949 9.174252 1.0000 1.0079
1283 2 H 1 14.848428 11.981856 7.651058 1.0000 1.0079
1284 2 H 1 16.291702 11.417571 7.465938 1.0000 1.0079
1285 2 H 1 20.541162 20.943295 8.692255 1.0000 1.0079
1286 2 H 1 21.655554 20.538530 9.409405 1.0000 1.0079
1287 2 H 1 23.622471 23.199487 6.740018 1.0000 1.0079
1288 2 H 1 22.951116 23.638697 5.430807 1.0000 1.0079
1289 2 H 1 10.275343 15.004514 1.467952 1.0000 1.0079
1290 2 H 1 11.426011 14.549824 0.680369 1.0000 1.0079
1291 2 H 1 11.707287 16.643170 11.027959 1.0000 1.0079
1292 2 H 1 11.825082 16.393325 9.497475 1.0000 1.0079
1293 2 H 1 9.278044 12.034111 25.415270 1.0000 1.0079
1294 2 H 1 9.677793 13.346972 24.762601 1.0000 1.0079
1295 2 H 1 5.447606 19.760391 7.534104 1.0000 1.0079
1296 2 H 1 6.370304 21.000202 7.534433 1.0000 1.0079
1297 2 H 1 19.249507 14.191429 2.880538 1.0000 1.0079
1298 2 H 1 19.651620 13.006582 3.802708 1.0000 1.0079
1299 2 H 1 4.562656 16.347904 1.952728 1.0000 1.0079
1300 2 H 1 3.551779 16.103115 3.067523 1.0000 1.0079
1301 2 H 1 15.486962 20.500935 0.575241 1.0000 1.0079
1302 2 H 1 16.916051 20.981231 0.530559 1.0000 1.0079
1303 2 H 1 13.109037 17.995555 13.558566 1.0000 1.0079
1304 2 H 1 13.821369 18.099006 12.343861 1.0000 1.0079
1305 2 H 1 15.520709 22.146678 7.523112 1.0000 1.0079
1306 2 H 1 16.882530 21.748903 6.865182 1.0000 1.0079
1307 2 H 1 16.261081 11.864992 21.771350 1.0000 1.0079
1308 2 H 1 16.871319 12.818388 20.847552 1.0000 1.0079
1309 2 H 1 10.336823 18.911348 6.376916 1.0000 1.0079
1310 2 H 1 9.107885 18.036300 6.583953 1.0000 1.0079
1311 2 H 1 19.370242 18.074078 6.498274 1.0000 1.0079
1312 2 H 1 20.613228 17.900671 7.382888 1.0000 1.0079
1313 2 H 1 15.408093 11.742411 15.093748 1.0000 1.0079
1314 2 H 1 14.598594 12.603434 14.203615 1.0000 1.0079
1315 2 H 1 18.427992 11.028940 6.575484 1.0000 1.0079
1316 2 H 1 17.473972 11.174420 5.364426 1.0000 1.0079
1317 2 H 1 13.802035 13.659924 6.063026 1.0000 1.0079
1318 2 H 1 14.479472 12.419329 5.424047 1.0000 1.0079
1319 2 H 1 16.834948 13.197572 6.582490 1.0000 1.0079
1320 2 H 1 17.951154 13.918923 5.923867 1.0000 1.0079
1321 2 H 1 16.028201 15.258455 20.717131 1.0000 1.0079
1322 2 H 1 16.705551 14.845095 19.441304 1.0000 1.0079
1323 2 H 1 13.960792 14.649923 0.919043 1.0000 1.0079
1324 2 H 1 13.562589 13.335100 0.237234 1.0000 1.0079
1325 2 H 1 21.841249 17.616353 5.258693 1.0000 1.0079
1326 2 H 1 22.663459 16.500282 4.454217 1.0000 1.0079
1327 2 H 1 20.595858 5.352418 9.968827 1.0000 1.0079
1328 2 H 1 20.399584 3.869261 10.148968 1.0000 1.0079
1329 2 H 1 14.098849 15.297207 8.059675 1.0000 1.0079
1330 2 H 1 15.407588 14.921029 8.872909 1.0000 1.0079
1331 2 H 1 17.896525 19.513050 6.110425 1.0000 1.0079
1332 2 H 1 17.396295 18.373413 5.292757 1.0000 1.0079
1333 2 H 1 18.519191 19.973987 24.323011 1.0000 1.0079
1334 2 H 1 19.052310 21.172242 23.579693 1.0000 1.0079
1335 2 H 1 6.833213 17.405210 6.869286 1.0000 1.0079
1336 2 H 1 6.885939 18.585592 6.027015 1.0000 1.0079
1337 2 H 1 1.008265 19.852450 -0.647520 1.0000 1.0079
1338 2 H 1 1.010002 18.730536 0.334131 1.0000 1.0079
1339 2 H 1 16.841191 6.353986 13.020453 1.0000 1.0079
1340 2 H 1 15.952425 7.540639 12.840972 1.0000 1.0079
1341 2 H 1 13.814482 23.611496 13.584063 1.0000 1.0079
1342 2 H 1 14.652224 22.821875 14.569828 1.0000 1.0079
1343 2 H 1 14.398787 16.398928 10.146077 1.0000 1.0079
1344 2 H 1 15.008662 16.732776 11.573169 1.0000 1.0079
1345 2 H 1 10.805182 22.198145 5.283793 1.0000 1.0079
1346 2 H 1 11.359503 23.502149 5.991056 1.0000 1.0079
1347 2 H 1 20.995865 12.135939 19.257174 1.0000 1.0079
1348 2 H 1 22.390526 12.304035 20.184071 1.0000 1.0079
1349 2 H 1 16.093825 17.410214 23.402669 1.0000 1.0079
1350 2 H 1 17.291087 17.557775 24.346140 1.0000 1.0079
1351 2 H 1 1.343609 14.745930 2.336068 1.0000 1.0079
1352 2 H 1 2.251709 13.742483 3.054739 1.0000 1.0079
1353 2 H 1 16.239140 19.259394 9.221424 1.0000 1.0079
1354 2 H 1 16.964846 18.398298 8.091101 1.0000 1.0079
1355 2 H 1 17.433636 17.543200 2.870710 1.0000 1.0079
1356 2 H 1 16.646130 18.834971 3.062450 1.0000 1.0079
1357 2 H 1 20.537585 19.398166 5.205036 1.0000 1.0079
1358 2 H 1 21.631979 20.338788 4.928507 1.0000 1.0079
1359 2 H 1 4.345501 17.741305 5.970966 1.0000 1.0079
1360 2 H 1 3.580507 18.877990 5.433911 1.0000 1.0079
1361 2 H 1 17.402709 12.234724 0.983964 1.0000 1.0079
1362 2 H 1 16.934667 12.303625 -0.421133 1.0000 1.0079
1363 2 H 1 16.321010 12.082952 13.095299 1.0000 1.0079
1364 2 H 1 16.525062 11.718908 11.542569 1.0000 1.0079
1365 2 H 1 21.633414 23.904024 3.520876 1.0000 1.0079
1366 2 H 1 22.910812 23.073715 3.379533 1.0000 1.0079
1367 2 H 1 15.715410 16.427609 5.090626 1.0000 1.0079
1368 2 H 1 16.214211 15.352595 6.055343 1.0000 1.0079
1369 2 H 1 9.146273 0.437581 9.240594 1.0000 1.0079
1370 2 H 1 10.282408 -0.584102 9.389957 1.0000 1.0079
1371 2 H 1 13.856137 4.113319 9.171618 1.0000 1.0079
1372 2 H 1 14.000829 3.041525 10.307704 1.0000 1.0079
1373 2 H 1 10.063270 17.566420 22.459754 1.0000 1.0079
1374 2 H 1 11.597683 17.632619 22.490701 1.0000 1.0079
1375 2 H 1 9.675874 16.097494 24.014615 1.0000 1.0079
1376 2 H 1 8.234100 15.989108 23.579431 1.0000 1.0079
1377 2 H 1 17.850400 21.762483 4.869807 1.0000 1.0079
1378 2 H 1 18.983192 22.070846 5.854998 1.0000 1.0079
1379 2 H 1 17.428820 14.386930 22.870522 1.0000 1.0079
1380 2 H 1 16.911929 15.431720 23.992314 1.0000 1.0079
1381 2 H 1 2.590823 22.181781 10.050845 1.0000 1.0079
1382 2 H 1 4.031342 22.424737 10.530915 1.0000 1.0079
1383 2 H 1 16.617183 17.626259 20.008547 1.0000 1.0079
1384 2 H 1 16.579764 18.872517 20.831231 1.0000 1.0079
1385 2 H 1 10.661853 19.153609 15.045223 1.0000 1.0079
1386 2 H 1 11.701670 18.283842 15.715694 1.0000 1.0079
1387 2 H 1 0.091020 21.265746 7.516250 1.0000 1.0079
1388 2 H 1 0.916270 22.237771 8.314274 1.0000 1.0079
1389 2 H 1 18.500898 13.929353 0.178690 1.0000 1.0079
1390 2 H 1 19.620711 13.008285 0.593767 1.0000 1.0079
1391 2 H 1 19.045691 1.320093 23.350235 1.0000 1.0079
1392 2 H 1 19.680683 0.160818 24.119828 1.0000 1.0079
1393 2 H 1 19.791591 17.254290 9.567562 1.0000 1.0079
1394 2 H 1 21.299144 17.450211 9.683557 1.0000 1.0079
1395 2 H 1 15.193312 17.789207 1.009065 1.0000 1.0079
1396 2 H 1 13.990176 18.676137 0.893227 1.0000 1.0079
1397 2 H 1 21.633576 17.633873 2.781772 1.0000 1.0079
1398 2 H 1 21.635989 16.478768 1.769163 1.0000 1.0079
1399 2 H 1 15.072575 17.823569 6.954307 1.0000 1.0079
1400 2 H 1 14.422414 19.011693 7.606781 1.0000 1.0079
1401 2 H 1 22.147689 15.345127 7.009634 1.0000 1.0079
1402 2 H 1 23.504369 14.617318 7.300632 1.0000 1.0079
1403 2 H 1 24.377693 1.825628 8.108747 1.0000 1.0079
1404 2 H 1 23.189368 1.953332 7.185236 1.0000 1.0079
1405 2 H 1 19.550935 16.780319 2.122767 1.0000 1.0079
1406 2 H 1 18.676051 15.586406 1.532529 1.0000 1.0079
1407 2 H 1 19.455256 -0.154581 6.256524 1.0000 1.0079
1408 2 H 1 18.584835 0.685766 7.174164 1.0000 1.0079
1409 2 H 1 6.834356 11.617102 23.099169 1.0000 1.0079
1410 2 H 1 7.539689 12.383037 24.226884 1.0000 1.0079
1411 2 H 1 17.170645 16.151557 17.730781 1.0000 1.0079
1412 2 H 1 17.787041 14.735626 17.639315 1.0000 1.0079
1413 2 H 1 20.626950 21.044163 21.883481 1.0000 1.0079
1414 2 H 1 19.312167 21.827963 21.448407 1.0000 1.0079
1415 2 H 1 20.729086 18.643661 21.619135 1.0000 1.0079
1416 2 H 1 21.767487 18.835600 22.740096 1.0000 1.0079
1417 2 H 1 10.616057 14.918304 14.171530 1.0000 1.0079
1418 2 H 1 11.092587 16.085229 15.047220 1.0000 1.0079
1419 2 H 1 17.127279 21.515132 11.641950 1.0000 1.0079
1420 2 H 1 15.942447 22.178529 12.193105 1.0000 1.0079
1421 2 H 1 22.186216 4.713650 18.196193 1.0000 1.0079
1422 2 H 1 22.895332 4.122381 16.885918 1.0000 1.0079
1423 2 H 1 2.003921 8.663824 0.670290 1.0000 1.0079
1424 2 H 1 1.563168 7.228065 0.996308 1.0000 1.0079
1425 2 H 1 18.831839 12.547116 16.487317 1.0000 1.0079
1426 2 H 1 19.834790 13.623264 16.658536 1.0000 1.0079
1427 2 H 1 5.950107 23.219809 10.617637 1.0000 1.0079
1428 2 H 1 5.042584 24.509140 10.487450 1.0000 1.0079
1429 2 H 1 11.721919 21.135663 10.314899 1.0000 1.0079
1430 2 H 1 13.149167 21.256008 10.816732 1.0000 1.0079
1431 2 H 1 13.814458 22.590758 16.877164 1.0000 1.0079
1432 2 H 1 14.773845 23.680494 16.632078 1.0000 1.0079
1433 2 H 1 20.312776 1.198684 18.684960 1.0000 1.0079
1434 2 H 1 21.744080 1.676521 19.072542 1.0000 1.0079
1435 2 H 1 20.119156 10.811585 3.688679 1.0000 1.0079
1436 2 H 1 20.235923 10.829506 5.267261 1.0000 1.0079
1437 2 H 1 -0.964793 14.771882 1.095379 1.0000 1.0079
1438 2 H 1 0.227334 14.021567 0.411958 1.0000 1.0079
1439 2 H 1 22.670714 20.844563 12.274731 1.0000 1.0079
1440 2 H 1 21.145689 20.977394 12.364136 1.0000 1.0079
1441 2 H 1 9.700286 20.010976 19.563141 1.0000 1.0079
1442 2 H 1 10.481620 19.217866 20.561139 1.0000 1.0079
1443 2 H 1 23.687429 14.873152 10.331344 1.0000 1.0079
1444 2 H 1 22.857262 15.463608 9.163693 1.0000 1.0079
1445 2 H 1 13.099945 15.288268 16.102735 1.0000 1.0079
1446 2 H 1 13.582547 16.336770 15.102220 1.0000 1.0079
1447 2 H 1 12.016811 15.236296 18.569738 1.0000 1.0079
1448 2 H 1 13.200808 14.235326 18.179403 1.0000 1.0079
1449 2 H 1 19.910566 22.609293 11.697335 1.0000 1.0079
1450 2 H 1 19.091263 21.354182 11.082415 1.0000 1.0079
1451 2 H 1 17.571132 17.756001 10.214916 1.0000 1.0079
1452 2 H 1 17.698095 16.431771 11.022205 1.0000 1.0079
1453 2 H 1 21.028956 15.382753 12.788351 1.0000 1.0079
1454 2 H 1 21.928389 15.747589 11.465305 1.0000 1.0079
1455 2 H 1 18.775508 17.593967 16.672333 1.0000 1.0079
1456 2 H 1 17.703164 18.495510 17.250756 1.0000 1.0079
1457 2 H 1 15.882755 16.154026 14.799675 1.0000 1.0079
1458 2 H 1 15.535713 17.478641 14.307395 1.0000 1.0079
1459 2 H 1 20.967318 20.527856 16.490413 1.0000 1.0079
1460 2 H 1 21.222889 21.844503 15.613996 1.0000 1.0079
1461 2 H 1 25.388619 17.750207 7.545919 1.0000 1.0079
1462 2 H 1 23.994773 16.958525 7.478688 1.0000 1.0079
1463 2 H 1 21.161126 16.473153 15.881731 1.0000 1.0079
1464 2 H 1 22.412782 17.431239 15.796427 1.0000 1.0079
1465 2 H 1 19.820060 19.183991 12.776905 1.0000 1.0079
1466 2 H 1 18.825705 18.119190 12.004037 1.0000 1.0079
1467 2 H 1 21.383827 23.377889 6.351161 1.0000 1.0079
1468 2 H 1 20.451535 23.093251 5.192593 1.0000 1.0079
1469 2 H 1 14.123000 23.316044 24.389798 1.0000 1.0079
1470 2 H 1 15.221546 23.667173 23.343381 1.0000 1.0079
1471 2 H 1 24.438068 14.925425 19.127682 1.0000 1.0079
1472 2 H 1 23.996046 15.045113 20.639134 1.0000 1.0079
1473 2 H 1 16.567131 20.715612 17.956526 1.0000 1.0079
1474 2 H 1 15.902578 22.045909 17.727437 1.0000 1.0079
1475 2 H 1 20.244123 15.022423 8.665357 1.0000 1.0079
1476 2 H 1 20.244694 13.963230 7.646761 1.0000 1.0079
1477 2 H 1 17.396563 18.816458 13.484780 1.0000 1.0079
1478 2 H 1 16.405909 20.014023 13.178414 1.0000 1.0079
1479 2 H 1 1.621268 16.337526 25.583074 1.0000 1.0079
1480 2 H 1 2.973604 16.625020 24.930182 1.0000 1.0079
1481 2 H 1 11.875317 2.155641 19.791567 1.0000 1.0079
1482 2 H 1 12.969861 1.739826 20.949174 1.0000 1.0079
1483 2 H 1 18.038939 10.152821 16.532444 1.0000 1.0079
1484 2 H 1 18.587250 10.042524 17.977935 1.0000 1.0079
1485 2 H 1 3.432792 22.643746 21.162169 1.0000 1.0079
1486 2 H 1 2.933051 22.049582 19.922882 1.0000 1.0079
1487 2 H 1 24.989447 12.711438 19.794970 1.0000 1.0079
1488 2 H 1 24.571352 11.992941 21.079448 1.0000 1.0079
1489 2 H 1 19.228293 18.687065 19.155650 1.0000 1.0079
1490 2 H 1 19.196876 20.122649 19.591336 1.0000 1.0079
1491 2 H 1 4.819447 20.174203 3.426854 1.0000 1.0079
1492 2 H 1 4.821357 18.570552 2.963555 1.0000 1.0079
1493 2 H 1 24.942914 19.234960 11.871304 1.0000 1.0079
1494 2 H 1 24.821938 20.690704 11.941896 1.0000 1.0079
1495 2 H 1 23.319524 18.925738 10.209292 1.0000 1.0079
1496 2 H 1 22.047883 19.227314 11.068259 1.0000 1.0079
1497 2 H 1 14.637149 1.168561 16.911771 1.0000 1.0079
1498 2 H 1 13.480180 0.509254 16.321166 1.0000 1.0079
1499 2 H 1 21.182631 22.885009 25.010056 1.0000 1.0079
1500 2 H 1 20.645440 22.986632 23.612500 1.0000 1.0079
1501 2 H 1 20.366120 13.250815 13.945458 1.0000 1.0079
1502 2 H 1 19.168280 14.345603 13.822769 1.0000 1.0079
1503 2 H 1 12.245228 12.833331 13.195211 1.0000 1.0079
1504 2 H 1 13.350279 12.344908 12.378932 1.0000 1.0079
1505 2 H 1 10.123122 22.855692 22.125635 1.0000 1.0079
1506 2 H 1 10.622624 22.465778 20.768601 1.0000 1.0079
1507 2 H 1 18.780506 15.874759 14.947060 1.0000 1.0079
1508 2 H 1 19.228144 17.293330 14.332102 1.0000 1.0079
1509 2 H 1 21.361690 24.711530 21.736219 1.0000 1.0079
1510 2 H 1 22.069827 23.778579 20.639935 1.0000 1.0079
1511 2 H 1 18.213254 20.072391 9.011452 1.0000 1.0079
1512 2 H 1 18.255093 21.558180 8.783983 1.0000 1.0079
1513 2 H 1 14.279346 19.347593 23.702770 1.0000 1.0079
1514 2 H 1 13.087277 20.091801 24.306040 1.0000 1.0079
1515 2 H 1 24.534746 22.878772 -0.582452 1.0000 1.0079
1516 2 H 1 24.226882 23.015889 0.837588 1.0000 1.0079
1517 2 H 1 21.905479 13.835898 16.080076 1.0000 1.0079
1518 2 H 1 21.797703 14.325836 17.600968 1.0000 1.0079
1519 2 H 1 21.955146 23.711987 14.747406 1.0000 1.0079
1520 2 H 1 22.692559 22.759155 13.788996 1.0000 1.0079
1521 2 H 1 22.048402 14.311829 2.192799 1.0000 1.0079
1522 2 H 1 21.752555 14.221548 0.656629 1.0000 1.0079
1523 2 H 1 23.805203 17.740771 14.079125 1.0000 1.0079
1524 2 H 1 23.155950 16.560571 13.211267 1.0000 1.0079
1525 2 H 1 1.346862 1.613083 16.199114 1.0000 1.0079
1526 2 H 1 2.765295 1.379443 15.795811 1.0000 1.0079
1527 2 H 1 16.456347 19.458602 15.691299 1.0000 1.0079
1528 2 H 1 15.445121 18.983768 16.705749 1.0000 1.0079
1529 2 H 1 24.509594 18.662065 21.863512 1.0000 1.0079
1530 2 H 1 23.437982 19.534725 21.222148 1.0000 1.0079
1531 2 H 1 0.399844 21.213044 19.544041 1.0000 1.0079
1532 2 H 1 0.375731 22.292733 20.697039 1.0000 1.0079
1533 2 H 1 14.667559 18.569971 10.377070 1.0000 1.0079
1534 2 H 1 15.025698 20.080948 10.888967 1.0000 1.0079
1535 2 H 1 24.007273 22.747516 16.475451 1.0000 1.0079
1536 2 H 1 24.280614 21.818570 17.624669 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-06
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 50
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: YES
PW_GRID| Cutoff [a.u.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -187 187 Points: 375
PW_GRID| Bounds 2 -187 187 Points: 375
PW_GRID| Bounds 3 -187 187 Points: 375
PW_GRID| Volume element (a.u.^3) 0.1967E-02 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 117710.7 126000 112125
PW_GRID| G-Rays 313.9 336 299
PW_GRID| Real Space Points 117710.7 126000 112125
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.1029E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 22494.9 72576 0
PW_GRID| G-Rays 104.1 336 0
PW_GRID| Real Space Points 22494.9 24192 19656
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 33.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -62 62 Points: 125
PW_GRID| Bounds 2 -62 62 Points: 125
PW_GRID| Bounds 3 -62 62 Points: 125
PW_GRID| Volume element (a.u.^3) 0.5310E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4359.7 42000 0
PW_GRID| G-Rays 34.9 336 0
PW_GRID| Real Space Points 4359.7 5000 3500
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 11.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.2779 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 833.1 23184 0
PW_GRID| G-Rays 11.6 322 0
PW_GRID| Real Space Points 833.1 1080 576
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -187 187 Points: 375
RS_GRID| Bounds 2 -187 187 Points: 375
RS_GRID| Bounds 3 -187 187 Points: 375
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 33
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 119.6 120 119
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 100.9 101 100
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.0 97 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.0 97 97
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -62 62 Points: 125
RS_GRID| Bounds 2 -62 62 Points: 125
RS_GRID| Bounds 3 -62 62 Points: 125
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.3400000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 4.5000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 12
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 7
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 1500
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 H2O-512-pos-1.xyz
MD_PAR| Velocities 1 H2O-512-vel-1.xyz
MD_PAR| Energies 1 H2O-512-1.ener
MD_PAR| Dump 1 H2O-512-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.11082853428E+09 6.18870107374E+09 6.32043219736E+09
ROT| x 0.188215662435 0.901843423320 0.388912977707
ROT| y 0.692655258893 0.158846825206 -0.703559790245
ROT| z 0.696278361535 -0.401803591244 0.594769129429
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 1536
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 0
DOF| Degrees of freedom 4608
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 305.237353
MD_VEL| COM velocity 0.0000000961 0.0000038564 -0.0000130105
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 20480
Number of independent orbital functions: 20480
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.714098 -15.577417602312
2 0.617402 -15.588004485782
3 0.168684E-01 -15.660920395497
4 0.103349E-02 -15.660976149357
5 0.112538E-04 -15.660976342212
6 0.538405E-05 -15.660976342229
7 0.529023E-09 -15.660976342234
Energy components [Hartree] Total Energy :: -15.660976342234
Band Energy :: -3.005312179261
Kinetic Energy :: 11.782554603410
Potential Energy :: -27.443530945644
Virial (-V/T) :: 2.329166455779
Core Energy :: -26.143845656268
XC Energy :: -3.154036739224
Coulomb Energy :: 13.636906053258
Total Pseudopotential Energy :: -37.961566666561
Local Pseudopotential Energy :: -39.235818631229
Nonlocal Pseudopotential Energy :: 1.274251964668
Confinement :: 0.351664068829
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.864536 -23.525227
1 1 4.000 -0.319060 -8.682062
Total Electron Density at R=0: 0.000004
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.361614E-02 -0.424474259326
2 0.454867E-03 -0.424488797133
3 0.158906E-04 -0.424489029456
4 0.539455E-08 -0.424489029737
Energy components [Hartree] Total Energy :: -0.424489029737
Band Energy :: -0.197884389322
Kinetic Energy :: 0.463980270695
Potential Energy :: -0.888469300432
Virial (-V/T) :: 1.914885947845
Core Energy :: -0.480083084940
XC Energy :: -0.245552111906
Coulomb Energy :: 0.301146167109
Total Pseudopotential Energy :: -0.962934369406
Local Pseudopotential Energy :: -0.962934369406
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188710137705
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197884 -5.384708
Total Electron Density at R=0: 0.235264
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
4096 4096.000 1.000
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ cp_fm_cholesky.F:104 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: H2O-512-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 448
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-09-05 03:59:33.595
***** ** *** *** ** PROGRAM STARTED ON cm4r13c05s01
** **** ****** PROGRAM STARTED BY di35heh
***** ** ** ** ** PROGRAM PROCESS ID 121782
**** ** ******* ** PROGRAM STARTED IN /dss/dsshome1/03/di35heh/H2O-512/pw6b
95d3/HF_34/H2O/md1
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number:
CP2K| cp2kflags: omp libint fftw3 fftw3_mkl libxc parallel scalapack xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2025-08-01 16:39:38
CP2K| Program compiled on cm4devel
CP2K| Program compiled for x86_64
CP2K| Data directory path /dss/lrzsys/sys/spack/release/24.4.0/opt/icelake/c
CP2K| Input file name H2O_512.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-512
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 448
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8480+
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527995960 527995960 527995996 527995978
MEMORY| MemFree 479887800 474447452 479890428 477869246
MEMORY| Buffers 1164 1104 1164 1124
MEMORY| Cached 5663628 5663384 8424284 6633919
MEMORY| Slab 1532028 1459328 1739552 1591913
MEMORY| SReclaimable 257040 252800 331396 285153
MEMORY| MemLikelyFree 485809632 483204252 485812016 484789443
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 15369.530104
CELL_TOP| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_TOP| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_TOP| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 15369.530104
CELL| Vector a [angstrom]: 24.863 0.000 0.000 |a| = 24.863000
CELL| Vector b [angstrom]: 0.000 24.863 0.000 |b| = 24.863000
CELL| Vector c [angstrom]: 0.000 0.000 24.863 |c| = 24.863000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 15369.530104
CELL_REF| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_REF| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_REF| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_MGGA_XC_PW6B95:
FUNCTIONAL| [1] Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005),
FUNCTIONAL| doi: 10.1021/jp050536c
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| a1 Damping Factor: 0.4145
vdW POTENTIAL| s8 Scaling Factor: 1.2177
vdW POTENTIAL| a2 Damping Factor: 4.8593
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 300.0
QS| Multi grid cutoff [a.u.]: 1) grid level 300.0
QS| 2) grid level 100.0
QS| 3) grid level 33.3
QS| 4) grid level 11.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 40.0
QS| Interaction thresholds: eps_pgf_orb: 3.2E-08
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-17
QS| eps_rho_gspace: 1.0E-15
QS| eps_rho_rspace: 1.0E-15
QS| eps_gvg_rspace: 3.2E-08
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 3.2E-10
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 512
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 12.015955 1.228006
5.108150 1.271453
2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 8
Number of spherical basis functions: 8
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.270610 0.267404
2 1 1s 0.884930 0.707256
8.504090 -0.906597
3 1 1px 0.310400 0.330250
3 1 1py 0.310400 0.330250
3 1 1pz 0.310400 0.330250
4 1 1px 1.382560 1.756990
6.082640 3.818529
4 1 1py 1.382560 1.756990
6.082640 3.818529
4 1 1pz 1.382560 1.756990
6.082640 3.818529
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE0-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.214783
Electronic configuration (s p d ...): 2 4 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.246710 -16.655333 2.508548
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.221002 18.343705
2. Atomic kind: H Number of atoms: 1024
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 9
Number of spherical basis functions: 9
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 11.478000 -0.079256
3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 4s 11.478000 -0.246880
3.700759 0.023016
1.446884 -1.109374
0.716815 1.524652
0.247919 -0.227968
0.066918 -0.037343
0.021708 0.005696
1 4 3px 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3py 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3pz 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 5 4px 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4py 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4pz 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 2
Number of spherical basis functions: 2
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.404894
3.585030 0.334062
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 1536
- Shell sets: 1536
- Shells: 9216
- Primitive Cartesian functions: 10752
- Cartesian basis functions: 21504
- Spherical basis functions: 20480
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 4096
- Shells: 4096
- Primitive Cartesian functions: 6144
- Cartesian basis functions: 6144
- Spherical basis functions: 6144
Maximum angular momentum 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 5.286865 6.529745 6.978869 6.0000 15.9994
2 1 O 8 4.706213 4.912410 8.980763 6.0000 15.9994
3 1 O 8 3.878767 17.726590 16.685857 6.0000 15.9994
4 1 O 8 10.861090 14.127842 12.725370 6.0000 15.9994
5 1 O 8 22.448412 5.856242 5.882850 6.0000 15.9994
6 1 O 8 24.325191 1.176189 9.847841 6.0000 15.9994
7 1 O 8 2.300744 23.283060 5.971121 6.0000 15.9994
8 1 O 8 14.291984 5.760217 5.362569 6.0000 15.9994
9 1 O 8 11.811800 2.739450 13.116535 6.0000 15.9994
10 1 O 8 9.707315 11.524470 5.360725 6.0000 15.9994
11 1 O 8 2.436340 9.326104 22.041827 6.0000 15.9994
12 1 O 8 2.437958 11.382476 6.558257 6.0000 15.9994
13 1 O 8 2.989175 11.390133 1.923144 6.0000 15.9994
14 1 O 8 8.834255 3.567118 20.986454 6.0000 15.9994
15 1 O 8 16.263637 1.245004 4.771604 6.0000 15.9994
16 1 O 8 1.905384 9.361713 9.595068 6.0000 15.9994
17 1 O 8 7.132080 1.168611 12.362869 6.0000 15.9994
18 1 O 8 7.542192 4.771301 4.423329 6.0000 15.9994
19 1 O 8 4.373160 1.633539 4.403518 6.0000 15.9994
20 1 O 8 6.639182 3.276062 8.274943 6.0000 15.9994
21 1 O 8 24.822276 10.829935 1.696638 6.0000 15.9994
22 1 O 8 5.529372 4.096514 21.872918 6.0000 15.9994
23 1 O 8 6.170836 6.350069 2.110243 6.0000 15.9994
24 1 O 8 7.959517 6.968684 7.875507 6.0000 15.9994
25 1 O 8 2.196398 3.879689 9.524090 6.0000 15.9994
26 1 O 8 6.843797 15.969988 4.198898 6.0000 15.9994
27 1 O 8 8.068704 9.956944 6.887764 6.0000 15.9994
28 1 O 8 11.576994 10.813962 3.234543 6.0000 15.9994
29 1 O 8 6.957405 11.489665 2.881642 6.0000 15.9994
30 1 O 8 6.056516 12.650344 13.408002 6.0000 15.9994
31 1 O 8 5.297707 17.012147 14.546188 6.0000 15.9994
32 1 O 8 7.990013 7.596992 3.823412 6.0000 15.9994
33 1 O 8 1.976978 6.692090 7.678486 6.0000 15.9994
34 1 O 8 11.900637 1.889049 0.645005 6.0000 15.9994
35 1 O 8 23.522076 3.918022 10.308400 6.0000 15.9994
36 1 O 8 17.477264 24.771349 8.659722 6.0000 15.9994
37 1 O 8 5.733434 12.183500 8.347300 6.0000 15.9994
38 1 O 8 4.658882 24.389513 2.719439 6.0000 15.9994
39 1 O 8 11.466617 6.533918 7.970244 6.0000 15.9994
40 1 O 8 16.921077 2.884957 9.046384 6.0000 15.9994
41 1 O 8 7.343357 2.214133 3.708930 6.0000 15.9994
42 1 O 8 11.820922 2.810538 9.547677 6.0000 15.9994
43 1 O 8 10.155994 14.081250 8.901946 6.0000 15.9994
44 1 O 8 6.456907 3.618585 1.086783 6.0000 15.9994
45 1 O 8 1.171298 0.843898 5.187216 6.0000 15.9994
46 1 O 8 4.646277 10.652489 11.701139 6.0000 15.9994
47 1 O 8 8.108131 25.236133 0.826655 6.0000 15.9994
48 1 O 8 1.678556 2.527684 22.285017 6.0000 15.9994
49 1 O 8 0.622979 8.773470 4.066538 6.0000 15.9994
50 1 O 8 10.180341 2.137575 3.176699 6.0000 15.9994
51 1 O 8 8.332523 4.804296 10.251293 6.0000 15.9994
52 1 O 8 23.614242 4.009721 0.159968 6.0000 15.9994
53 1 O 8 3.147680 13.231962 8.626412 6.0000 15.9994
54 1 O 8 8.919723 11.843703 11.268555 6.0000 15.9994
55 1 O 8 10.244414 23.272661 3.075867 6.0000 15.9994
56 1 O 8 1.317786 6.153787 4.465202 6.0000 15.9994
57 1 O 8 11.965446 4.041937 7.214908 6.0000 15.9994
58 1 O 8 21.583352 1.561512 2.250079 6.0000 15.9994
59 1 O 8 10.284599 14.255783 5.520400 6.0000 15.9994
60 1 O 8 8.960285 4.489162 6.807402 6.0000 15.9994
61 1 O 8 8.070548 7.861415 10.222765 6.0000 15.9994
62 1 O 8 10.919061 11.570922 9.661449 6.0000 15.9994
63 1 O 8 6.221911 9.530391 4.981063 6.0000 15.9994
64 1 O 8 12.963018 14.959203 4.992540 6.0000 15.9994
65 1 O 8 0.763398 7.129766 20.450741 6.0000 15.9994
66 1 O 8 1.295243 11.863131 16.011471 6.0000 15.9994
67 1 O 8 23.413041 13.109267 12.386488 6.0000 15.9994
68 1 O 8 6.871684 10.272538 21.988317 6.0000 15.9994
69 1 O 8 1.699091 2.705006 19.784644 6.0000 15.9994
70 1 O 8 6.745980 4.853546 12.631733 6.0000 15.9994
71 1 O 8 6.872915 22.727340 22.564089 6.0000 15.9994
72 1 O 8 13.441540 5.451359 18.408118 6.0000 15.9994
73 1 O 8 9.651561 2.500607 -0.623980 6.0000 15.9994
74 1 O 8 8.705394 8.083299 21.341746 6.0000 15.9994
75 1 O 8 0.787260 3.958941 14.272539 6.0000 15.9994
76 1 O 8 22.110919 9.607456 19.102252 6.0000 15.9994
77 1 O 8 7.836766 14.144880 11.787019 6.0000 15.9994
78 1 O 8 8.308743 4.694284 14.775572 6.0000 15.9994
79 1 O 8 1.846817 24.032884 17.727616 6.0000 15.9994
80 1 O 8 6.130267 7.371608 18.553399 6.0000 15.9994
81 1 O 8 21.614028 23.464882 18.949551 6.0000 15.9994
82 1 O 8 8.733348 24.622186 18.459543 6.0000 15.9994
83 1 O 8 2.400196 17.819887 20.363863 6.0000 15.9994
84 1 O 8 5.391151 0.330673 0.007190 6.0000 15.9994
85 1 O 8 6.879758 10.590286 10.180198 6.0000 15.9994
86 1 O 8 2.555420 9.758826 13.838607 6.0000 15.9994
87 1 O 8 12.973283 10.804146 18.119275 6.0000 15.9994
88 1 O 8 3.607923 9.528610 18.831483 6.0000 15.9994
89 1 O 8 2.207114 23.608820 22.314828 6.0000 15.9994
90 1 O 8 8.763813 17.656716 17.057107 6.0000 15.9994
91 1 O 8 6.783314 10.651270 17.003114 6.0000 15.9994
92 1 O 8 11.480688 5.610332 16.660179 6.0000 15.9994
93 1 O 8 9.959522 7.777417 17.681829 6.0000 15.9994
94 1 O 8 5.023049 8.062236 22.308745 6.0000 15.9994
95 1 O 8 22.117065 8.640241 1.215433 6.0000 15.9994
96 1 O 8 5.977178 10.024802 19.401261 6.0000 15.9994
97 1 O 8 2.456564 14.258214 15.276769 6.0000 15.9994
98 1 O 8 5.990688 20.914262 19.567580 6.0000 15.9994
99 1 O 8 4.961575 23.597824 14.508935 6.0000 15.9994
100 1 O 8 13.069915 3.433638 15.529875 6.0000 15.9994
101 1 O 8 23.195373 14.065053 14.951755 6.0000 15.9994
102 1 O 8 5.878014 1.857398 20.447553 6.0000 15.9994
103 1 O 8 12.526280 12.125287 20.476347 6.0000 15.9994
104 1 O 8 11.296690 8.899248 24.235964 6.0000 15.9994
105 1 O 8 7.835375 5.811136 17.186481 6.0000 15.9994
106 1 O 8 4.385148 23.120477 23.541753 6.0000 15.9994
107 1 O 8 9.494711 13.946854 16.946963 6.0000 15.9994
108 1 O 8 4.393781 6.082063 20.415896 6.0000 15.9994
109 1 O 8 24.000758 3.032222 19.493658 6.0000 15.9994
110 1 O 8 24.687721 9.171139 23.399412 6.0000 15.9994
111 1 O 8 8.962751 1.100689 21.895916 6.0000 15.9994
112 1 O 8 0.845025 4.789709 11.605636 6.0000 15.9994
113 1 O 8 23.402535 6.847871 16.085369 6.0000 15.9994
114 1 O 8 10.944849 1.506928 18.522221 6.0000 15.9994
115 1 O 8 11.265937 4.594992 1.878610 6.0000 15.9994
116 1 O 8 5.597589 6.721950 11.187262 6.0000 15.9994
117 1 O 8 0.274124 5.280873 22.421578 6.0000 15.9994
118 1 O 8 4.542985 8.499858 2.191878 6.0000 15.9994
119 1 O 8 16.785459 1.425226 1.570354 6.0000 15.9994
120 1 O 8 4.120028 16.482729 10.177823 6.0000 15.9994
121 1 O 8 7.789910 5.678769 22.268569 6.0000 15.9994
122 1 O 8 5.298363 22.890643 17.868653 6.0000 15.9994
123 1 O 8 10.873330 11.685325 16.204016 6.0000 15.9994
124 1 O 8 2.293563 9.410472 16.562034 6.0000 15.9994
125 1 O 8 4.282847 5.725718 24.289004 6.0000 15.9994
126 1 O 8 10.468989 13.819753 21.817814 6.0000 15.9994
127 1 O 8 9.085858 3.591340 18.333073 6.0000 15.9994
128 1 O 8 16.342652 6.825427 23.751630 6.0000 15.9994
129 1 O 8 23.120239 19.209698 14.921625 6.0000 15.9994
130 1 O 8 24.076185 22.191996 22.694931 6.0000 15.9994
131 1 O 8 4.149580 4.762048 4.897066 6.0000 15.9994
132 1 O 8 11.841911 25.246413 6.982409 6.0000 15.9994
133 1 O 8 3.169839 20.644000 23.592719 6.0000 15.9994
134 1 O 8 4.991079 16.232175 0.142303 6.0000 15.9994
135 1 O 8 22.331245 8.134091 13.711397 6.0000 15.9994
136 1 O 8 12.750555 24.098608 3.433616 6.0000 15.9994
137 1 O 8 8.669332 12.177739 14.193498 6.0000 15.9994
138 1 O 8 12.244378 16.844344 7.785824 6.0000 15.9994
139 1 O 8 4.406430 1.889897 6.931315 6.0000 15.9994
140 1 O 8 24.357173 19.804520 4.157946 6.0000 15.9994
141 1 O 8 12.129989 2.306454 5.096812 6.0000 15.9994
142 1 O 8 8.427231 8.600298 0.966284 6.0000 15.9994
143 1 O 8 19.971220 9.980117 6.673195 6.0000 15.9994
144 1 O 8 1.995831 3.595858 5.577672 6.0000 15.9994
145 1 O 8 25.224880 17.808349 10.535864 6.0000 15.9994
146 1 O 8 7.386195 22.217449 13.762828 6.0000 15.9994
147 1 O 8 4.270090 11.531468 4.376207 6.0000 15.9994
148 1 O 8 23.485393 15.013825 3.936103 6.0000 15.9994
149 1 O 8 9.493046 20.011959 1.197039 6.0000 15.9994
150 1 O 8 5.214374 14.232784 19.552965 6.0000 15.9994
151 1 O 8 2.498256 24.315467 0.787505 6.0000 15.9994
152 1 O 8 10.094022 18.961416 9.676438 6.0000 15.9994
153 1 O 8 19.680318 10.242548 2.007862 6.0000 15.9994
154 1 O 8 6.703562 22.827646 6.940202 6.0000 15.9994
155 1 O 8 13.336866 22.849937 1.121737 6.0000 15.9994
156 1 O 8 8.166035 16.848578 14.200038 6.0000 15.9994
157 1 O 8 9.544705 15.842330 3.161374 6.0000 15.9994
158 1 O 8 9.757964 21.308389 10.639627 6.0000 15.9994
159 1 O 8 3.576446 0.527320 12.692743 6.0000 15.9994
160 1 O 8 16.706851 15.132694 11.576222 6.0000 15.9994
161 1 O 8 4.692968 21.881970 4.249918 6.0000 15.9994
162 1 O 8 14.610040 14.869727 2.786608 6.0000 15.9994
163 1 O 8 6.045341 13.426144 4.568981 6.0000 15.9994
164 1 O 8 7.425686 14.380029 8.846767 6.0000 15.9994
165 1 O 8 23.648782 21.841637 2.178829 6.0000 15.9994
166 1 O 8 0.314455 10.174588 12.600486 6.0000 15.9994
167 1 O 8 14.598598 0.453475 7.547235 6.0000 15.9994
168 1 O 8 10.612117 18.025203 12.242460 6.0000 15.9994
169 1 O 8 2.041090 18.648946 8.225614 6.0000 15.9994
170 1 O 8 2.383588 12.264296 11.133533 6.0000 15.9994
171 1 O 8 11.314074 18.678941 2.993889 6.0000 15.9994
172 1 O 8 2.306426 19.837137 4.483043 6.0000 15.9994
173 1 O 8 23.573039 20.236461 6.934349 6.0000 15.9994
174 1 O 8 4.166940 24.088574 7.631729 6.0000 15.9994
175 1 O 8 6.031716 21.882309 11.203299 6.0000 15.9994
176 1 O 8 23.999619 12.675991 4.823335 6.0000 15.9994
177 1 O 8 24.627646 20.054483 18.230892 6.0000 15.9994
178 1 O 8 5.297782 16.319245 7.814167 6.0000 15.9994
179 1 O 8 14.096440 1.840153 11.805565 6.0000 15.9994
180 1 O 8 3.178186 15.694675 18.458026 6.0000 15.9994
181 1 O 8 7.430968 0.919764 8.679389 6.0000 15.9994
182 1 O 8 10.815737 0.172486 12.686546 6.0000 15.9994
183 1 O 8 15.984025 12.029584 3.714594 6.0000 15.9994
184 1 O 8 19.053315 17.986621 24.387131 6.0000 15.9994
185 1 O 8 6.581294 16.681239 11.229583 6.0000 15.9994
186 1 O 8 1.856013 13.259525 19.051432 6.0000 15.9994
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498 1 O 8 19.120986 16.736620 15.101146 6.0000 15.9994
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793 2 H 1 11.274594 2.263530 4.601489 1.0000 1.0079
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825 2 H 1 8.634577 15.965774 3.391748 1.0000 1.0079
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832 2 H 1 16.926973 14.756104 12.387605 1.0000 1.0079
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835 2 H 1 13.935689 14.699796 3.461819 1.0000 1.0079
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840 2 H 1 7.166431 15.162768 8.434926 1.0000 1.0079
841 2 H 1 23.125002 21.232038 1.689677 1.0000 1.0079
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843 2 H 1 0.561568 10.938085 12.127270 1.0000 1.0079
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852 2 H 1 2.903884 11.535543 11.427246 1.0000 1.0079
853 2 H 1 10.835025 17.843885 3.226090 1.0000 1.0079
854 2 H 1 12.250933 18.468962 3.300971 1.0000 1.0079
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856 2 H 1 1.330729 19.696884 4.427239 1.0000 1.0079
857 2 H 1 23.761559 19.375259 7.208998 1.0000 1.0079
858 2 H 1 22.739467 20.526862 7.358274 1.0000 1.0079
859 2 H 1 3.421869 23.904983 6.975756 1.0000 1.0079
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861 2 H 1 6.148614 21.027356 10.734200 1.0000 1.0079
862 2 H 1 6.699929 21.931491 11.913386 1.0000 1.0079
863 2 H 1 24.917981 12.576085 4.626829 1.0000 1.0079
864 2 H 1 23.781776 11.976612 5.566849 1.0000 1.0079
865 2 H 1 23.884888 19.439576 18.329178 1.0000 1.0079
866 2 H 1 25.380324 19.597301 17.769201 1.0000 1.0079
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869 2 H 1 13.928177 0.951309 11.381199 1.0000 1.0079
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871 2 H 1 3.617714 16.228179 17.799973 1.0000 1.0079
872 2 H 1 2.775479 16.409770 18.977144 1.0000 1.0079
873 2 H 1 6.986177 1.820340 8.691925 1.0000 1.0079
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876 2 H 1 11.276300 0.986363 12.761322 1.0000 1.0079
877 2 H 1 16.161276 12.851804 3.331011 1.0000 1.0079
878 2 H 1 15.280354 11.699190 3.185154 1.0000 1.0079
879 2 H 1 19.292235 17.767404 23.477668 1.0000 1.0079
880 2 H 1 19.645574 17.532023 25.024445 1.0000 1.0079
881 2 H 1 6.741904 17.597125 10.928791 1.0000 1.0079
882 2 H 1 5.806469 16.239690 10.831045 1.0000 1.0079
883 2 H 1 1.711942 12.873014 18.207038 1.0000 1.0079
884 2 H 1 2.266970 14.110243 18.835351 1.0000 1.0079
885 2 H 1 13.832933 18.277601 4.660751 1.0000 1.0079
886 2 H 1 13.997544 17.815680 3.188001 1.0000 1.0079
887 2 H 1 2.852217 0.487698 9.614936 1.0000 1.0079
888 2 H 1 3.021418 1.109848 11.047378 1.0000 1.0079
889 2 H 1 2.200247 22.053686 15.273411 1.0000 1.0079
890 2 H 1 2.906338 22.790367 16.422061 1.0000 1.0079
891 2 H 1 10.621090 5.848571 12.623938 1.0000 1.0079
892 2 H 1 10.864932 4.347591 12.522312 1.0000 1.0079
893 2 H 1 8.155295 19.491566 10.571086 1.0000 1.0079
894 2 H 1 7.050857 19.579047 9.542834 1.0000 1.0079
895 2 H 1 13.219714 21.907670 8.585414 1.0000 1.0079
896 2 H 1 12.741406 22.170879 7.159865 1.0000 1.0079
897 2 H 1 6.798221 12.572654 17.234958 1.0000 1.0079
898 2 H 1 7.810684 13.730911 17.337814 1.0000 1.0079
899 2 H 1 4.869303 16.427194 21.631439 1.0000 1.0079
900 2 H 1 5.004645 14.929039 21.062207 1.0000 1.0079
901 2 H 1 6.622139 20.478391 3.108880 1.0000 1.0079
902 2 H 1 7.980258 20.394084 2.424686 1.0000 1.0079
903 2 H 1 15.168980 1.558189 25.670924 1.0000 1.0079
904 2 H 1 14.477456 0.604734 24.599293 1.0000 1.0079
905 2 H 1 24.157444 15.482130 16.736421 1.0000 1.0079
906 2 H 1 25.629573 15.163823 16.375372 1.0000 1.0079
907 2 H 1 23.087966 14.768309 22.795779 1.0000 1.0079
908 2 H 1 24.417909 14.104754 22.706404 1.0000 1.0079
909 2 H 1 5.889203 14.289997 16.127766 1.0000 1.0079
910 2 H 1 5.528018 13.735165 14.703087 1.0000 1.0079
911 2 H 1 13.443518 15.367330 20.187058 1.0000 1.0079
912 2 H 1 13.249798 15.935335 21.649091 1.0000 1.0079
913 2 H 1 10.272896 10.939040 2.127883 1.0000 1.0079
914 2 H 1 9.282931 10.097980 1.242048 1.0000 1.0079
915 2 H 1 11.191622 17.820190 18.779318 1.0000 1.0079
916 2 H 1 10.505189 16.940295 17.789461 1.0000 1.0079
917 2 H 1 2.749516 16.766493 13.084428 1.0000 1.0079
918 2 H 1 4.215790 17.383861 13.390047 1.0000 1.0079
919 2 H 1 21.475821 19.116492 18.713082 1.0000 1.0079
920 2 H 1 22.109679 17.929644 18.009956 1.0000 1.0079
921 2 H 1 4.764462 6.042631 16.096102 1.0000 1.0079
922 2 H 1 3.489383 6.853167 16.313501 1.0000 1.0079
923 2 H 1 7.560671 1.825945 14.001695 1.0000 1.0079
924 2 H 1 6.348549 2.527895 14.429984 1.0000 1.0079
925 2 H 1 19.752855 16.434564 21.382517 1.0000 1.0079
926 2 H 1 18.482180 17.290445 21.448187 1.0000 1.0079
927 2 H 1 0.922566 17.483102 16.843814 1.0000 1.0079
928 2 H 1 2.148871 18.391409 16.803207 1.0000 1.0079
929 2 H 1 20.804079 10.200206 21.932244 1.0000 1.0079
930 2 H 1 21.229298 8.943884 22.478223 1.0000 1.0079
931 2 H 1 8.377925 11.757607 20.644501 1.0000 1.0079
932 2 H 1 9.825992 11.527475 21.223474 1.0000 1.0079
933 2 H 1 2.505766 14.689462 22.461928 1.0000 1.0079
934 2 H 1 2.425158 13.376666 21.880713 1.0000 1.0079
935 2 H 1 5.598426 10.050055 -0.065942 1.0000 1.0079
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937 2 H 1 8.661788 -0.131474 5.258119 1.0000 1.0079
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940 2 H 1 3.734692 20.515032 12.859767 1.0000 1.0079
941 2 H 1 7.491034 20.748571 18.758247 1.0000 1.0079
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946 2 H 1 0.391530 6.138264 15.806785 1.0000 1.0079
947 2 H 1 4.270316 20.740135 16.215410 1.0000 1.0079
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949 2 H 1 12.903700 23.760477 10.458272 1.0000 1.0079
950 2 H 1 13.785284 24.495381 9.490118 1.0000 1.0079
951 2 H 1 10.660000 23.216480 12.781954 1.0000 1.0079
952 2 H 1 10.074467 21.847776 12.372586 1.0000 1.0079
953 2 H 1 10.320053 21.618405 14.677952 1.0000 1.0079
954 2 H 1 9.539761 21.004800 15.908965 1.0000 1.0079
955 2 H 1 2.684583 1.484914 25.048898 1.0000 1.0079
956 2 H 1 3.237411 2.882283 24.945862 1.0000 1.0079
957 2 H 1 21.612619 19.505620 24.894492 1.0000 1.0079
958 2 H 1 23.053768 19.398838 24.909554 1.0000 1.0079
959 2 H 1 11.636215 14.953638 22.607444 1.0000 1.0079
960 2 H 1 12.665229 15.276869 23.785811 1.0000 1.0079
961 2 H 1 9.869482 23.005470 7.413779 1.0000 1.0079
962 2 H 1 8.376874 23.055094 7.942128 1.0000 1.0079
963 2 H 1 9.474971 10.930874 18.774445 1.0000 1.0079
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965 2 H 1 16.537996 13.890116 14.572395 1.0000 1.0079
966 2 H 1 17.858439 14.137322 15.209928 1.0000 1.0079
967 2 H 1 11.602776 7.642697 22.278403 1.0000 1.0079
968 2 H 1 12.893019 7.483007 21.475879 1.0000 1.0079
969 2 H 1 0.678122 20.887991 13.941479 1.0000 1.0079
970 2 H 1 0.723893 22.387342 14.202572 1.0000 1.0079
971 2 H 1 8.558353 15.383399 20.031760 1.0000 1.0079
972 2 H 1 9.463359 14.495101 19.124675 1.0000 1.0079
973 2 H 1 13.630755 17.429196 16.981395 1.0000 1.0079
974 2 H 1 13.491167 18.753388 17.798501 1.0000 1.0079
975 2 H 1 11.656299 21.097136 23.139820 1.0000 1.0079
976 2 H 1 10.884358 19.851987 23.571956 1.0000 1.0079
977 2 H 1 3.384393 12.237547 20.513311 1.0000 1.0079
978 2 H 1 2.953161 11.008207 21.357453 1.0000 1.0079
979 2 H 1 4.920922 11.937472 24.221912 1.0000 1.0079
980 2 H 1 3.845201 11.629773 23.290972 1.0000 1.0079
981 2 H 1 6.275299 18.774982 24.272542 1.0000 1.0079
982 2 H 1 5.467116 19.318544 25.496903 1.0000 1.0079
983 2 H 1 6.743840 20.065841 15.948958 1.0000 1.0079
984 2 H 1 7.710813 19.484369 15.016763 1.0000 1.0079
985 2 H 1 22.542204 17.397814 25.000773 1.0000 1.0079
986 2 H 1 23.529659 17.377054 23.840113 1.0000 1.0079
987 2 H 1 6.707984 23.929126 3.789873 1.0000 1.0079
988 2 H 1 7.444828 22.540374 3.755603 1.0000 1.0079
989 2 H 1 6.947183 13.904888 23.206334 1.0000 1.0079
990 2 H 1 6.298548 15.038448 22.419475 1.0000 1.0079
991 2 H 1 20.622476 15.808956 5.755411 1.0000 1.0079
992 2 H 1 20.229877 14.469589 5.306265 1.0000 1.0079
993 2 H 1 5.012868 -0.022372 15.728208 1.0000 1.0079
994 2 H 1 5.484879 1.015907 16.847075 1.0000 1.0079
995 2 H 1 9.633263 22.065816 18.727676 1.0000 1.0079
996 2 H 1 9.843344 23.523464 18.751583 1.0000 1.0079
997 2 H 1 13.869334 19.341763 21.166518 1.0000 1.0079
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999 2 H 1 7.754764 24.390260 15.186604 1.0000 1.0079
1000 2 H 1 7.802154 25.793031 15.729640 1.0000 1.0079
1001 2 H 1 1.327998 16.987501 23.346348 1.0000 1.0079
1002 2 H 1 0.330882 16.341911 22.453524 1.0000 1.0079
1003 2 H 1 9.901381 23.414940 24.289599 1.0000 1.0079
1004 2 H 1 8.777722 24.318206 24.455843 1.0000 1.0079
1005 2 H 1 7.119254 17.450404 20.061145 1.0000 1.0079
1006 2 H 1 8.559916 17.785405 19.616903 1.0000 1.0079
1007 2 H 1 1.984842 20.659132 11.099617 1.0000 1.0079
1008 2 H 1 1.645880 19.967506 9.726950 1.0000 1.0079
1009 2 H 1 8.189281 19.602802 23.171315 1.0000 1.0079
1010 2 H 1 8.443490 18.107302 23.899589 1.0000 1.0079
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1082 2 H 1 22.527175 7.792516 4.510054 1.0000 1.0079
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1086 2 H 1 12.132041 8.062867 11.606724 1.0000 1.0079
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1103 2 H 1 1.006356 14.643049 11.892185 1.0000 1.0079
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1105 2 H 1 23.281419 10.839540 11.604106 1.0000 1.0079
1106 2 H 1 22.202257 11.612174 10.868078 1.0000 1.0079
1107 2 H 1 15.908167 2.370874 14.312375 1.0000 1.0079
1108 2 H 1 15.214789 1.135467 14.710532 1.0000 1.0079
1109 2 H 1 19.743657 10.635391 10.039144 1.0000 1.0079
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1121 2 H 1 12.329885 11.531136 23.888126 1.0000 1.0079
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1129 2 H 1 13.379830 9.212587 10.185706 1.0000 1.0079
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1137 2 H 1 20.132436 4.083859 13.682660 1.0000 1.0079
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1177 2 H 1 15.442355 8.948731 9.538713 1.0000 1.0079
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1188 2 H 1 22.253005 2.448635 22.179581 1.0000 1.0079
1189 2 H 1 19.642272 22.724204 16.849299 1.0000 1.0079
1190 2 H 1 18.162792 22.689929 16.908060 1.0000 1.0079
1191 2 H 1 17.487361 24.321357 22.879016 1.0000 1.0079
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1376 2 H 1 8.234100 15.989108 23.579431 1.0000 1.0079
1377 2 H 1 17.850400 21.762483 4.869807 1.0000 1.0079
1378 2 H 1 18.983192 22.070846 5.854998 1.0000 1.0079
1379 2 H 1 17.428820 14.386930 22.870522 1.0000 1.0079
1380 2 H 1 16.911929 15.431720 23.992314 1.0000 1.0079
1381 2 H 1 2.590823 22.181781 10.050845 1.0000 1.0079
1382 2 H 1 4.031342 22.424737 10.530915 1.0000 1.0079
1383 2 H 1 16.617183 17.626259 20.008547 1.0000 1.0079
1384 2 H 1 16.579764 18.872517 20.831231 1.0000 1.0079
1385 2 H 1 10.661853 19.153609 15.045223 1.0000 1.0079
1386 2 H 1 11.701670 18.283842 15.715694 1.0000 1.0079
1387 2 H 1 0.091020 21.265746 7.516250 1.0000 1.0079
1388 2 H 1 0.916270 22.237771 8.314274 1.0000 1.0079
1389 2 H 1 18.500898 13.929353 0.178690 1.0000 1.0079
1390 2 H 1 19.620711 13.008285 0.593767 1.0000 1.0079
1391 2 H 1 19.045691 1.320093 23.350235 1.0000 1.0079
1392 2 H 1 19.680683 0.160818 24.119828 1.0000 1.0079
1393 2 H 1 19.791591 17.254290 9.567562 1.0000 1.0079
1394 2 H 1 21.299144 17.450211 9.683557 1.0000 1.0079
1395 2 H 1 15.193312 17.789207 1.009065 1.0000 1.0079
1396 2 H 1 13.990176 18.676137 0.893227 1.0000 1.0079
1397 2 H 1 21.633576 17.633873 2.781772 1.0000 1.0079
1398 2 H 1 21.635989 16.478768 1.769163 1.0000 1.0079
1399 2 H 1 15.072575 17.823569 6.954307 1.0000 1.0079
1400 2 H 1 14.422414 19.011693 7.606781 1.0000 1.0079
1401 2 H 1 22.147689 15.345127 7.009634 1.0000 1.0079
1402 2 H 1 23.504369 14.617318 7.300632 1.0000 1.0079
1403 2 H 1 24.377693 1.825628 8.108747 1.0000 1.0079
1404 2 H 1 23.189368 1.953332 7.185236 1.0000 1.0079
1405 2 H 1 19.550935 16.780319 2.122767 1.0000 1.0079
1406 2 H 1 18.676051 15.586406 1.532529 1.0000 1.0079
1407 2 H 1 19.455256 -0.154581 6.256524 1.0000 1.0079
1408 2 H 1 18.584835 0.685766 7.174164 1.0000 1.0079
1409 2 H 1 6.834356 11.617102 23.099169 1.0000 1.0079
1410 2 H 1 7.539689 12.383037 24.226884 1.0000 1.0079
1411 2 H 1 17.170645 16.151557 17.730781 1.0000 1.0079
1412 2 H 1 17.787041 14.735626 17.639315 1.0000 1.0079
1413 2 H 1 20.626950 21.044163 21.883481 1.0000 1.0079
1414 2 H 1 19.312167 21.827963 21.448407 1.0000 1.0079
1415 2 H 1 20.729086 18.643661 21.619135 1.0000 1.0079
1416 2 H 1 21.767487 18.835600 22.740096 1.0000 1.0079
1417 2 H 1 10.616057 14.918304 14.171530 1.0000 1.0079
1418 2 H 1 11.092587 16.085229 15.047220 1.0000 1.0079
1419 2 H 1 17.127279 21.515132 11.641950 1.0000 1.0079
1420 2 H 1 15.942447 22.178529 12.193105 1.0000 1.0079
1421 2 H 1 22.186216 4.713650 18.196193 1.0000 1.0079
1422 2 H 1 22.895332 4.122381 16.885918 1.0000 1.0079
1423 2 H 1 2.003921 8.663824 0.670290 1.0000 1.0079
1424 2 H 1 1.563168 7.228065 0.996308 1.0000 1.0079
1425 2 H 1 18.831839 12.547116 16.487317 1.0000 1.0079
1426 2 H 1 19.834790 13.623264 16.658536 1.0000 1.0079
1427 2 H 1 5.950107 23.219809 10.617637 1.0000 1.0079
1428 2 H 1 5.042584 24.509140 10.487450 1.0000 1.0079
1429 2 H 1 11.721919 21.135663 10.314899 1.0000 1.0079
1430 2 H 1 13.149167 21.256008 10.816732 1.0000 1.0079
1431 2 H 1 13.814458 22.590758 16.877164 1.0000 1.0079
1432 2 H 1 14.773845 23.680494 16.632078 1.0000 1.0079
1433 2 H 1 20.312776 1.198684 18.684960 1.0000 1.0079
1434 2 H 1 21.744080 1.676521 19.072542 1.0000 1.0079
1435 2 H 1 20.119156 10.811585 3.688679 1.0000 1.0079
1436 2 H 1 20.235923 10.829506 5.267261 1.0000 1.0079
1437 2 H 1 -0.964793 14.771882 1.095379 1.0000 1.0079
1438 2 H 1 0.227334 14.021567 0.411958 1.0000 1.0079
1439 2 H 1 22.670714 20.844563 12.274731 1.0000 1.0079
1440 2 H 1 21.145689 20.977394 12.364136 1.0000 1.0079
1441 2 H 1 9.700286 20.010976 19.563141 1.0000 1.0079
1442 2 H 1 10.481620 19.217866 20.561139 1.0000 1.0079
1443 2 H 1 23.687429 14.873152 10.331344 1.0000 1.0079
1444 2 H 1 22.857262 15.463608 9.163693 1.0000 1.0079
1445 2 H 1 13.099945 15.288268 16.102735 1.0000 1.0079
1446 2 H 1 13.582547 16.336770 15.102220 1.0000 1.0079
1447 2 H 1 12.016811 15.236296 18.569738 1.0000 1.0079
1448 2 H 1 13.200808 14.235326 18.179403 1.0000 1.0079
1449 2 H 1 19.910566 22.609293 11.697335 1.0000 1.0079
1450 2 H 1 19.091263 21.354182 11.082415 1.0000 1.0079
1451 2 H 1 17.571132 17.756001 10.214916 1.0000 1.0079
1452 2 H 1 17.698095 16.431771 11.022205 1.0000 1.0079
1453 2 H 1 21.028956 15.382753 12.788351 1.0000 1.0079
1454 2 H 1 21.928389 15.747589 11.465305 1.0000 1.0079
1455 2 H 1 18.775508 17.593967 16.672333 1.0000 1.0079
1456 2 H 1 17.703164 18.495510 17.250756 1.0000 1.0079
1457 2 H 1 15.882755 16.154026 14.799675 1.0000 1.0079
1458 2 H 1 15.535713 17.478641 14.307395 1.0000 1.0079
1459 2 H 1 20.967318 20.527856 16.490413 1.0000 1.0079
1460 2 H 1 21.222889 21.844503 15.613996 1.0000 1.0079
1461 2 H 1 25.388619 17.750207 7.545919 1.0000 1.0079
1462 2 H 1 23.994773 16.958525 7.478688 1.0000 1.0079
1463 2 H 1 21.161126 16.473153 15.881731 1.0000 1.0079
1464 2 H 1 22.412782 17.431239 15.796427 1.0000 1.0079
1465 2 H 1 19.820060 19.183991 12.776905 1.0000 1.0079
1466 2 H 1 18.825705 18.119190 12.004037 1.0000 1.0079
1467 2 H 1 21.383827 23.377889 6.351161 1.0000 1.0079
1468 2 H 1 20.451535 23.093251 5.192593 1.0000 1.0079
1469 2 H 1 14.123000 23.316044 24.389798 1.0000 1.0079
1470 2 H 1 15.221546 23.667173 23.343381 1.0000 1.0079
1471 2 H 1 24.438068 14.925425 19.127682 1.0000 1.0079
1472 2 H 1 23.996046 15.045113 20.639134 1.0000 1.0079
1473 2 H 1 16.567131 20.715612 17.956526 1.0000 1.0079
1474 2 H 1 15.902578 22.045909 17.727437 1.0000 1.0079
1475 2 H 1 20.244123 15.022423 8.665357 1.0000 1.0079
1476 2 H 1 20.244694 13.963230 7.646761 1.0000 1.0079
1477 2 H 1 17.396563 18.816458 13.484780 1.0000 1.0079
1478 2 H 1 16.405909 20.014023 13.178414 1.0000 1.0079
1479 2 H 1 1.621268 16.337526 25.583074 1.0000 1.0079
1480 2 H 1 2.973604 16.625020 24.930182 1.0000 1.0079
1481 2 H 1 11.875317 2.155641 19.791567 1.0000 1.0079
1482 2 H 1 12.969861 1.739826 20.949174 1.0000 1.0079
1483 2 H 1 18.038939 10.152821 16.532444 1.0000 1.0079
1484 2 H 1 18.587250 10.042524 17.977935 1.0000 1.0079
1485 2 H 1 3.432792 22.643746 21.162169 1.0000 1.0079
1486 2 H 1 2.933051 22.049582 19.922882 1.0000 1.0079
1487 2 H 1 24.989447 12.711438 19.794970 1.0000 1.0079
1488 2 H 1 24.571352 11.992941 21.079448 1.0000 1.0079
1489 2 H 1 19.228293 18.687065 19.155650 1.0000 1.0079
1490 2 H 1 19.196876 20.122649 19.591336 1.0000 1.0079
1491 2 H 1 4.819447 20.174203 3.426854 1.0000 1.0079
1492 2 H 1 4.821357 18.570552 2.963555 1.0000 1.0079
1493 2 H 1 24.942914 19.234960 11.871304 1.0000 1.0079
1494 2 H 1 24.821938 20.690704 11.941896 1.0000 1.0079
1495 2 H 1 23.319524 18.925738 10.209292 1.0000 1.0079
1496 2 H 1 22.047883 19.227314 11.068259 1.0000 1.0079
1497 2 H 1 14.637149 1.168561 16.911771 1.0000 1.0079
1498 2 H 1 13.480180 0.509254 16.321166 1.0000 1.0079
1499 2 H 1 21.182631 22.885009 25.010056 1.0000 1.0079
1500 2 H 1 20.645440 22.986632 23.612500 1.0000 1.0079
1501 2 H 1 20.366120 13.250815 13.945458 1.0000 1.0079
1502 2 H 1 19.168280 14.345603 13.822769 1.0000 1.0079
1503 2 H 1 12.245228 12.833331 13.195211 1.0000 1.0079
1504 2 H 1 13.350279 12.344908 12.378932 1.0000 1.0079
1505 2 H 1 10.123122 22.855692 22.125635 1.0000 1.0079
1506 2 H 1 10.622624 22.465778 20.768601 1.0000 1.0079
1507 2 H 1 18.780506 15.874759 14.947060 1.0000 1.0079
1508 2 H 1 19.228144 17.293330 14.332102 1.0000 1.0079
1509 2 H 1 21.361690 24.711530 21.736219 1.0000 1.0079
1510 2 H 1 22.069827 23.778579 20.639935 1.0000 1.0079
1511 2 H 1 18.213254 20.072391 9.011452 1.0000 1.0079
1512 2 H 1 18.255093 21.558180 8.783983 1.0000 1.0079
1513 2 H 1 14.279346 19.347593 23.702770 1.0000 1.0079
1514 2 H 1 13.087277 20.091801 24.306040 1.0000 1.0079
1515 2 H 1 24.534746 22.878772 -0.582452 1.0000 1.0079
1516 2 H 1 24.226882 23.015889 0.837588 1.0000 1.0079
1517 2 H 1 21.905479 13.835898 16.080076 1.0000 1.0079
1518 2 H 1 21.797703 14.325836 17.600968 1.0000 1.0079
1519 2 H 1 21.955146 23.711987 14.747406 1.0000 1.0079
1520 2 H 1 22.692559 22.759155 13.788996 1.0000 1.0079
1521 2 H 1 22.048402 14.311829 2.192799 1.0000 1.0079
1522 2 H 1 21.752555 14.221548 0.656629 1.0000 1.0079
1523 2 H 1 23.805203 17.740771 14.079125 1.0000 1.0079
1524 2 H 1 23.155950 16.560571 13.211267 1.0000 1.0079
1525 2 H 1 1.346862 1.613083 16.199114 1.0000 1.0079
1526 2 H 1 2.765295 1.379443 15.795811 1.0000 1.0079
1527 2 H 1 16.456347 19.458602 15.691299 1.0000 1.0079
1528 2 H 1 15.445121 18.983768 16.705749 1.0000 1.0079
1529 2 H 1 24.509594 18.662065 21.863512 1.0000 1.0079
1530 2 H 1 23.437982 19.534725 21.222148 1.0000 1.0079
1531 2 H 1 0.399844 21.213044 19.544041 1.0000 1.0079
1532 2 H 1 0.375731 22.292733 20.697039 1.0000 1.0079
1533 2 H 1 14.667559 18.569971 10.377070 1.0000 1.0079
1534 2 H 1 15.025698 20.080948 10.888967 1.0000 1.0079
1535 2 H 1 24.007273 22.747516 16.475451 1.0000 1.0079
1536 2 H 1 24.280614 21.818570 17.624669 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-06
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 50
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: YES
PW_GRID| Cutoff [a.u.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -187 187 Points: 375
PW_GRID| Bounds 2 -187 187 Points: 375
PW_GRID| Bounds 3 -187 187 Points: 375
PW_GRID| Volume element (a.u.^3) 0.1967E-02 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 117710.7 126000 112125
PW_GRID| G-Rays 313.9 336 299
PW_GRID| Real Space Points 117710.7 126000 112125
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.1029E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 22494.9 72576 0
PW_GRID| G-Rays 104.1 336 0
PW_GRID| Real Space Points 22494.9 24192 19656
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 33.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -62 62 Points: 125
PW_GRID| Bounds 2 -62 62 Points: 125
PW_GRID| Bounds 3 -62 62 Points: 125
PW_GRID| Volume element (a.u.^3) 0.5310E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4359.7 42000 0
PW_GRID| G-Rays 34.9 336 0
PW_GRID| Real Space Points 4359.7 5000 3500
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 11.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.2779 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 833.1 23184 0
PW_GRID| G-Rays 11.6 322 0
PW_GRID| Real Space Points 833.1 1080 576
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -187 187 Points: 375
RS_GRID| Bounds 2 -187 187 Points: 375
RS_GRID| Bounds 3 -187 187 Points: 375
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 33
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 119.6 120 119
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 100.9 101 100
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.0 97 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.0 97 97
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -62 62 Points: 125
RS_GRID| Bounds 2 -62 62 Points: 125
RS_GRID| Bounds 3 -62 62 Points: 125
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.3400000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 4.5000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 12
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 7
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 1200
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 H2O-512-pos-1.xyz
MD_PAR| Velocities 1 H2O-512-vel-1.xyz
MD_PAR| Energies 1 H2O-512-1.ener
MD_PAR| Dump 1 H2O-512-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.11082853428E+09 6.18870107374E+09 6.32043219736E+09
ROT| x 0.188215662435 0.901843423320 0.388912977707
ROT| y 0.692655258893 0.158846825206 -0.703559790245
ROT| z 0.696278361535 -0.401803591244 0.594769129429
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 1536
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 0
DOF| Degrees of freedom 4608
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 305.237353
MD_VEL| COM velocity 0.0000000961 0.0000038564 -0.0000130105
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 20480
Number of independent orbital functions: 20480
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.714098 -15.577417602312
2 0.617402 -15.588004485782
3 0.168684E-01 -15.660920395497
4 0.103349E-02 -15.660976149357
5 0.112538E-04 -15.660976342212
6 0.538405E-05 -15.660976342229
7 0.529023E-09 -15.660976342234
Energy components [Hartree] Total Energy :: -15.660976342234
Band Energy :: -3.005312179261
Kinetic Energy :: 11.782554603410
Potential Energy :: -27.443530945644
Virial (-V/T) :: 2.329166455779
Core Energy :: -26.143845656268
XC Energy :: -3.154036739224
Coulomb Energy :: 13.636906053258
Total Pseudopotential Energy :: -37.961566666561
Local Pseudopotential Energy :: -39.235818631229
Nonlocal Pseudopotential Energy :: 1.274251964668
Confinement :: 0.351664068829
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.864536 -23.525227
1 1 4.000 -0.319060 -8.682062
Total Electron Density at R=0: 0.000004
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.361614E-02 -0.424474259326
2 0.454867E-03 -0.424488797133
3 0.158906E-04 -0.424489029456
4 0.539455E-08 -0.424489029737
Energy components [Hartree] Total Energy :: -0.424489029737
Band Energy :: -0.197884389322
Kinetic Energy :: 0.463980270695
Potential Energy :: -0.888469300432
Virial (-V/T) :: 1.914885947845
Core Energy :: -0.480083084940
XC Energy :: -0.245552111906
Coulomb Energy :: 0.301146167109
Total Pseudopotential Energy :: -0.962934369406
Local Pseudopotential Energy :: -0.962934369406
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188710137705
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197884 -5.384708
Total Electron Density at R=0: 0.235264
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
4096 4096.000 1.000
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ cp_fm_cholesky.F:104 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: H2O-512-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 448
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-09-05 04:00:34.885
***** ** *** *** ** PROGRAM STARTED ON cm4r13c04s07
** **** ****** PROGRAM STARTED BY di35heh
***** ** ** ** ** PROGRAM PROCESS ID 209894
**** ** ******* ** PROGRAM STARTED IN /dss/dsshome1/03/di35heh/H2O-512/pw6b
95d3/HF_34/H2O/md1
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number:
CP2K| cp2kflags: omp libint fftw3 fftw3_mkl libxc parallel scalapack xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2025-08-01 16:39:38
CP2K| Program compiled on cm4devel
CP2K| Program compiled for x86_64
CP2K| Data directory path /dss/lrzsys/sys/spack/release/24.4.0/opt/icelake/c
CP2K| Input file name H2O_512.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-512
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 448
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8480+
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527995968 527995960 527995996 527995974
MEMORY| MemFree 468483812 468483812 479919492 475546551
MEMORY| Buffers 1152 1116 1156 1136
MEMORY| Cached 15260356 5673912 15260356 8838624
MEMORY| Slab 1697936 1467464 1765456 1621650
MEMORY| SReclaimable 327764 250280 332412 294000
MEMORY| MemLikelyFree 484073084 482925156 486156316 484680311
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 15369.530104
CELL_TOP| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_TOP| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_TOP| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 15369.530104
CELL| Vector a [angstrom]: 24.863 0.000 0.000 |a| = 24.863000
CELL| Vector b [angstrom]: 0.000 24.863 0.000 |b| = 24.863000
CELL| Vector c [angstrom]: 0.000 0.000 24.863 |c| = 24.863000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 15369.530104
CELL_REF| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_REF| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_REF| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_MGGA_XC_PW6B95:
FUNCTIONAL| [1] Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005),
FUNCTIONAL| doi: 10.1021/jp050536c
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| a1 Damping Factor: 0.4145
vdW POTENTIAL| s8 Scaling Factor: 1.2177
vdW POTENTIAL| a2 Damping Factor: 4.8593
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 300.0
QS| Multi grid cutoff [a.u.]: 1) grid level 300.0
QS| 2) grid level 100.0
QS| 3) grid level 33.3
QS| 4) grid level 11.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 40.0
QS| Interaction thresholds: eps_pgf_orb: 3.2E-08
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-17
QS| eps_rho_gspace: 1.0E-15
QS| eps_rho_rspace: 1.0E-15
QS| eps_gvg_rspace: 3.2E-08
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 3.2E-10
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 512
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 12.015955 1.228006
5.108150 1.271453
2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 8
Number of spherical basis functions: 8
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.270610 0.267404
2 1 1s 0.884930 0.707256
8.504090 -0.906597
3 1 1px 0.310400 0.330250
3 1 1py 0.310400 0.330250
3 1 1pz 0.310400 0.330250
4 1 1px 1.382560 1.756990
6.082640 3.818529
4 1 1py 1.382560 1.756990
6.082640 3.818529
4 1 1pz 1.382560 1.756990
6.082640 3.818529
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE0-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.214783
Electronic configuration (s p d ...): 2 4 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.246710 -16.655333 2.508548
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.221002 18.343705
2. Atomic kind: H Number of atoms: 1024
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 9
Number of spherical basis functions: 9
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 11.478000 -0.079256
3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 4s 11.478000 -0.246880
3.700759 0.023016
1.446884 -1.109374
0.716815 1.524652
0.247919 -0.227968
0.066918 -0.037343
0.021708 0.005696
1 4 3px 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3py 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3pz 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 5 4px 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4py 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4pz 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 2
Number of spherical basis functions: 2
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.404894
3.585030 0.334062
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 1536
- Shell sets: 1536
- Shells: 9216
- Primitive Cartesian functions: 10752
- Cartesian basis functions: 21504
- Spherical basis functions: 20480
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 4096
- Shells: 4096
- Primitive Cartesian functions: 6144
- Cartesian basis functions: 6144
- Spherical basis functions: 6144
Maximum angular momentum 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 5.286865 6.529745 6.978869 6.0000 15.9994
2 1 O 8 4.706213 4.912410 8.980763 6.0000 15.9994
3 1 O 8 3.878767 17.726590 16.685857 6.0000 15.9994
4 1 O 8 10.861090 14.127842 12.725370 6.0000 15.9994
5 1 O 8 22.448412 5.856242 5.882850 6.0000 15.9994
6 1 O 8 24.325191 1.176189 9.847841 6.0000 15.9994
7 1 O 8 2.300744 23.283060 5.971121 6.0000 15.9994
8 1 O 8 14.291984 5.760217 5.362569 6.0000 15.9994
9 1 O 8 11.811800 2.739450 13.116535 6.0000 15.9994
10 1 O 8 9.707315 11.524470 5.360725 6.0000 15.9994
11 1 O 8 2.436340 9.326104 22.041827 6.0000 15.9994
12 1 O 8 2.437958 11.382476 6.558257 6.0000 15.9994
13 1 O 8 2.989175 11.390133 1.923144 6.0000 15.9994
14 1 O 8 8.834255 3.567118 20.986454 6.0000 15.9994
15 1 O 8 16.263637 1.245004 4.771604 6.0000 15.9994
16 1 O 8 1.905384 9.361713 9.595068 6.0000 15.9994
17 1 O 8 7.132080 1.168611 12.362869 6.0000 15.9994
18 1 O 8 7.542192 4.771301 4.423329 6.0000 15.9994
19 1 O 8 4.373160 1.633539 4.403518 6.0000 15.9994
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971 2 H 1 8.558353 15.383399 20.031760 1.0000 1.0079
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973 2 H 1 13.630755 17.429196 16.981395 1.0000 1.0079
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977 2 H 1 3.384393 12.237547 20.513311 1.0000 1.0079
978 2 H 1 2.953161 11.008207 21.357453 1.0000 1.0079
979 2 H 1 4.920922 11.937472 24.221912 1.0000 1.0079
980 2 H 1 3.845201 11.629773 23.290972 1.0000 1.0079
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984 2 H 1 7.710813 19.484369 15.016763 1.0000 1.0079
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986 2 H 1 23.529659 17.377054 23.840113 1.0000 1.0079
987 2 H 1 6.707984 23.929126 3.789873 1.0000 1.0079
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989 2 H 1 6.947183 13.904888 23.206334 1.0000 1.0079
990 2 H 1 6.298548 15.038448 22.419475 1.0000 1.0079
991 2 H 1 20.622476 15.808956 5.755411 1.0000 1.0079
992 2 H 1 20.229877 14.469589 5.306265 1.0000 1.0079
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1000 2 H 1 7.802154 25.793031 15.729640 1.0000 1.0079
1001 2 H 1 1.327998 16.987501 23.346348 1.0000 1.0079
1002 2 H 1 0.330882 16.341911 22.453524 1.0000 1.0079
1003 2 H 1 9.901381 23.414940 24.289599 1.0000 1.0079
1004 2 H 1 8.777722 24.318206 24.455843 1.0000 1.0079
1005 2 H 1 7.119254 17.450404 20.061145 1.0000 1.0079
1006 2 H 1 8.559916 17.785405 19.616903 1.0000 1.0079
1007 2 H 1 1.984842 20.659132 11.099617 1.0000 1.0079
1008 2 H 1 1.645880 19.967506 9.726950 1.0000 1.0079
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1010 2 H 1 8.443490 18.107302 23.899589 1.0000 1.0079
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1016 2 H 1 10.665355 19.808248 4.128024 1.0000 1.0079
1017 2 H 1 4.113639 18.231762 20.985208 1.0000 1.0079
1018 2 H 1 5.223480 19.057308 21.721375 1.0000 1.0079
1019 2 H 1 12.052074 19.913407 19.430574 1.0000 1.0079
1020 2 H 1 13.069429 20.838249 18.819561 1.0000 1.0079
1021 2 H 1 11.712549 21.931007 16.328878 1.0000 1.0079
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1038 2 H 1 18.566507 2.500896 9.678115 1.0000 1.0079
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1103 2 H 1 1.006356 14.643049 11.892185 1.0000 1.0079
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1108 2 H 1 15.214789 1.135467 14.710532 1.0000 1.0079
1109 2 H 1 19.743657 10.635391 10.039144 1.0000 1.0079
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1507 2 H 1 18.780506 15.874759 14.947060 1.0000 1.0079
1508 2 H 1 19.228144 17.293330 14.332102 1.0000 1.0079
1509 2 H 1 21.361690 24.711530 21.736219 1.0000 1.0079
1510 2 H 1 22.069827 23.778579 20.639935 1.0000 1.0079
1511 2 H 1 18.213254 20.072391 9.011452 1.0000 1.0079
1512 2 H 1 18.255093 21.558180 8.783983 1.0000 1.0079
1513 2 H 1 14.279346 19.347593 23.702770 1.0000 1.0079
1514 2 H 1 13.087277 20.091801 24.306040 1.0000 1.0079
1515 2 H 1 24.534746 22.878772 -0.582452 1.0000 1.0079
1516 2 H 1 24.226882 23.015889 0.837588 1.0000 1.0079
1517 2 H 1 21.905479 13.835898 16.080076 1.0000 1.0079
1518 2 H 1 21.797703 14.325836 17.600968 1.0000 1.0079
1519 2 H 1 21.955146 23.711987 14.747406 1.0000 1.0079
1520 2 H 1 22.692559 22.759155 13.788996 1.0000 1.0079
1521 2 H 1 22.048402 14.311829 2.192799 1.0000 1.0079
1522 2 H 1 21.752555 14.221548 0.656629 1.0000 1.0079
1523 2 H 1 23.805203 17.740771 14.079125 1.0000 1.0079
1524 2 H 1 23.155950 16.560571 13.211267 1.0000 1.0079
1525 2 H 1 1.346862 1.613083 16.199114 1.0000 1.0079
1526 2 H 1 2.765295 1.379443 15.795811 1.0000 1.0079
1527 2 H 1 16.456347 19.458602 15.691299 1.0000 1.0079
1528 2 H 1 15.445121 18.983768 16.705749 1.0000 1.0079
1529 2 H 1 24.509594 18.662065 21.863512 1.0000 1.0079
1530 2 H 1 23.437982 19.534725 21.222148 1.0000 1.0079
1531 2 H 1 0.399844 21.213044 19.544041 1.0000 1.0079
1532 2 H 1 0.375731 22.292733 20.697039 1.0000 1.0079
1533 2 H 1 14.667559 18.569971 10.377070 1.0000 1.0079
1534 2 H 1 15.025698 20.080948 10.888967 1.0000 1.0079
1535 2 H 1 24.007273 22.747516 16.475451 1.0000 1.0079
1536 2 H 1 24.280614 21.818570 17.624669 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-06
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 50
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: YES
PW_GRID| Cutoff [a.u.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -187 187 Points: 375
PW_GRID| Bounds 2 -187 187 Points: 375
PW_GRID| Bounds 3 -187 187 Points: 375
PW_GRID| Volume element (a.u.^3) 0.1967E-02 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 117710.7 126000 112125
PW_GRID| G-Rays 313.9 336 299
PW_GRID| Real Space Points 117710.7 126000 112125
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.1029E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 22494.9 72576 0
PW_GRID| G-Rays 104.1 336 0
PW_GRID| Real Space Points 22494.9 24192 19656
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 33.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -62 62 Points: 125
PW_GRID| Bounds 2 -62 62 Points: 125
PW_GRID| Bounds 3 -62 62 Points: 125
PW_GRID| Volume element (a.u.^3) 0.5310E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4359.7 42000 0
PW_GRID| G-Rays 34.9 336 0
PW_GRID| Real Space Points 4359.7 5000 3500
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 11.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.2779 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 833.1 23184 0
PW_GRID| G-Rays 11.6 322 0
PW_GRID| Real Space Points 833.1 1080 576
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -187 187 Points: 375
RS_GRID| Bounds 2 -187 187 Points: 375
RS_GRID| Bounds 3 -187 187 Points: 375
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 33
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 119.6 120 119
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 100.9 101 100
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.0 97 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.0 97 97
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -62 62 Points: 125
RS_GRID| Bounds 2 -62 62 Points: 125
RS_GRID| Bounds 3 -62 62 Points: 125
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.3400000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 4.5000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 12
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 7
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 1200
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 H2O-512-pos-1.xyz
MD_PAR| Velocities 1 H2O-512-vel-1.xyz
MD_PAR| Energies 1 H2O-512-1.ener
MD_PAR| Dump 1 H2O-512-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.11082853428E+09 6.18870107374E+09 6.32043219736E+09
ROT| x 0.188215662435 0.901843423320 0.388912977707
ROT| y 0.692655258893 0.158846825206 -0.703559790245
ROT| z 0.696278361535 -0.401803591244 0.594769129429
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 1536
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 0
DOF| Degrees of freedom 4608
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 305.237353
MD_VEL| COM velocity 0.0000000961 0.0000038564 -0.0000130105
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 20480
Number of independent orbital functions: 20480
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.714098 -15.577417602312
2 0.617402 -15.588004485782
3 0.168684E-01 -15.660920395497
4 0.103349E-02 -15.660976149357
5 0.112538E-04 -15.660976342212
6 0.538405E-05 -15.660976342229
7 0.529023E-09 -15.660976342234
Energy components [Hartree] Total Energy :: -15.660976342234
Band Energy :: -3.005312179261
Kinetic Energy :: 11.782554603410
Potential Energy :: -27.443530945644
Virial (-V/T) :: 2.329166455779
Core Energy :: -26.143845656268
XC Energy :: -3.154036739224
Coulomb Energy :: 13.636906053258
Total Pseudopotential Energy :: -37.961566666561
Local Pseudopotential Energy :: -39.235818631229
Nonlocal Pseudopotential Energy :: 1.274251964668
Confinement :: 0.351664068829
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.864536 -23.525227
1 1 4.000 -0.319060 -8.682062
Total Electron Density at R=0: 0.000004
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.361614E-02 -0.424474259326
2 0.454867E-03 -0.424488797133
3 0.158906E-04 -0.424489029456
4 0.539455E-08 -0.424489029737
Energy components [Hartree] Total Energy :: -0.424489029737
Band Energy :: -0.197884389322
Kinetic Energy :: 0.463980270695
Potential Energy :: -0.888469300432
Virial (-V/T) :: 1.914885947845
Core Energy :: -0.480083084940
XC Energy :: -0.245552111906
Coulomb Energy :: 0.301146167109
Total Pseudopotential Energy :: -0.962934369406
Local Pseudopotential Energy :: -0.962934369406
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188710137705
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197884 -5.384708
Total Electron Density at R=0: 0.235264
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
4096 4096.000 1.000
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ cp_fm_cholesky.F:104 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: H2O-512-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 448
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-09-05 19:18:27.708
***** ** *** *** ** PROGRAM STARTED ON cm4r13c06s02
** **** ****** PROGRAM STARTED BY di35heh
***** ** ** ** ** PROGRAM PROCESS ID 17241
**** ** ******* ** PROGRAM STARTED IN /dss/dsshome1/03/di35heh/H2O-512/pw6b
95d3/HF_34/H2O/md1
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number:
CP2K| cp2kflags: omp libint fftw3 fftw3_mkl libxc parallel scalapack xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2025-08-01 16:39:38
CP2K| Program compiled on cm4devel
CP2K| Program compiled for x86_64
CP2K| Data directory path /dss/lrzsys/sys/spack/release/24.4.0/opt/icelake/c
CP2K| Input file name H2O_512.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-512
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 448
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8480+
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527995976 527995948 527995976 527995963
MEMORY| MemFree 474379576 474379576 481015076 477867646
MEMORY| Buffers 1160 1100 1160 1122
MEMORY| Cached 6512756 5627040 8450960 6559587
MEMORY| Slab 1998664 1380548 1998664 1630195
MEMORY| SReclaimable 392048 240036 392048 302276
MEMORY| MemLikelyFree 481285540 481285536 486883272 484730631
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 15369.530104
CELL_TOP| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_TOP| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_TOP| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 15369.530104
CELL| Vector a [angstrom]: 24.863 0.000 0.000 |a| = 24.863000
CELL| Vector b [angstrom]: 0.000 24.863 0.000 |b| = 24.863000
CELL| Vector c [angstrom]: 0.000 0.000 24.863 |c| = 24.863000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 15369.530104
CELL_REF| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_REF| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_REF| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_MGGA_XC_PW6B95:
FUNCTIONAL| [1] Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005),
FUNCTIONAL| doi: 10.1021/jp050536c
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| a1 Damping Factor: 0.4145
vdW POTENTIAL| s8 Scaling Factor: 1.2177
vdW POTENTIAL| a2 Damping Factor: 4.8593
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 300.0
QS| Multi grid cutoff [a.u.]: 1) grid level 300.0
QS| 2) grid level 100.0
QS| 3) grid level 33.3
QS| 4) grid level 11.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 40.0
QS| Interaction thresholds: eps_pgf_orb: 3.2E-08
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-17
QS| eps_rho_gspace: 1.0E-15
QS| eps_rho_rspace: 1.0E-15
QS| eps_gvg_rspace: 3.2E-08
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 3.2E-10
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 512
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 12.015955 1.228006
5.108150 1.271453
2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 8
Number of spherical basis functions: 8
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.270610 0.267404
2 1 1s 0.884930 0.707256
8.504090 -0.906597
3 1 1px 0.310400 0.330250
3 1 1py 0.310400 0.330250
3 1 1pz 0.310400 0.330250
4 1 1px 1.382560 1.756990
6.082640 3.818529
4 1 1py 1.382560 1.756990
6.082640 3.818529
4 1 1pz 1.382560 1.756990
6.082640 3.818529
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE0-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.214783
Electronic configuration (s p d ...): 2 4 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.246710 -16.655333 2.508548
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.221002 18.343705
2. Atomic kind: H Number of atoms: 1024
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 9
Number of spherical basis functions: 9
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 11.478000 -0.079256
3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 4s 11.478000 -0.246880
3.700759 0.023016
1.446884 -1.109374
0.716815 1.524652
0.247919 -0.227968
0.066918 -0.037343
0.021708 0.005696
1 4 3px 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3py 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3pz 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 5 4px 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4py 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4pz 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 2
Number of spherical basis functions: 2
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.404894
3.585030 0.334062
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 1536
- Shell sets: 1536
- Shells: 9216
- Primitive Cartesian functions: 10752
- Cartesian basis functions: 21504
- Spherical basis functions: 20480
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 4096
- Shells: 4096
- Primitive Cartesian functions: 6144
- Cartesian basis functions: 6144
- Spherical basis functions: 6144
Maximum angular momentum 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 5.286865 6.529745 6.978869 6.0000 15.9994
2 1 O 8 4.706213 4.912410 8.980763 6.0000 15.9994
3 1 O 8 3.878767 17.726590 16.685857 6.0000 15.9994
4 1 O 8 10.861090 14.127842 12.725370 6.0000 15.9994
5 1 O 8 22.448412 5.856242 5.882850 6.0000 15.9994
6 1 O 8 24.325191 1.176189 9.847841 6.0000 15.9994
7 1 O 8 2.300744 23.283060 5.971121 6.0000 15.9994
8 1 O 8 14.291984 5.760217 5.362569 6.0000 15.9994
9 1 O 8 11.811800 2.739450 13.116535 6.0000 15.9994
10 1 O 8 9.707315 11.524470 5.360725 6.0000 15.9994
11 1 O 8 2.436340 9.326104 22.041827 6.0000 15.9994
12 1 O 8 2.437958 11.382476 6.558257 6.0000 15.9994
13 1 O 8 2.989175 11.390133 1.923144 6.0000 15.9994
14 1 O 8 8.834255 3.567118 20.986454 6.0000 15.9994
15 1 O 8 16.263637 1.245004 4.771604 6.0000 15.9994
16 1 O 8 1.905384 9.361713 9.595068 6.0000 15.9994
17 1 O 8 7.132080 1.168611 12.362869 6.0000 15.9994
18 1 O 8 7.542192 4.771301 4.423329 6.0000 15.9994
19 1 O 8 4.373160 1.633539 4.403518 6.0000 15.9994
20 1 O 8 6.639182 3.276062 8.274943 6.0000 15.9994
21 1 O 8 24.822276 10.829935 1.696638 6.0000 15.9994
22 1 O 8 5.529372 4.096514 21.872918 6.0000 15.9994
23 1 O 8 6.170836 6.350069 2.110243 6.0000 15.9994
24 1 O 8 7.959517 6.968684 7.875507 6.0000 15.9994
25 1 O 8 2.196398 3.879689 9.524090 6.0000 15.9994
26 1 O 8 6.843797 15.969988 4.198898 6.0000 15.9994
27 1 O 8 8.068704 9.956944 6.887764 6.0000 15.9994
28 1 O 8 11.576994 10.813962 3.234543 6.0000 15.9994
29 1 O 8 6.957405 11.489665 2.881642 6.0000 15.9994
30 1 O 8 6.056516 12.650344 13.408002 6.0000 15.9994
31 1 O 8 5.297707 17.012147 14.546188 6.0000 15.9994
32 1 O 8 7.990013 7.596992 3.823412 6.0000 15.9994
33 1 O 8 1.976978 6.692090 7.678486 6.0000 15.9994
34 1 O 8 11.900637 1.889049 0.645005 6.0000 15.9994
35 1 O 8 23.522076 3.918022 10.308400 6.0000 15.9994
36 1 O 8 17.477264 24.771349 8.659722 6.0000 15.9994
37 1 O 8 5.733434 12.183500 8.347300 6.0000 15.9994
38 1 O 8 4.658882 24.389513 2.719439 6.0000 15.9994
39 1 O 8 11.466617 6.533918 7.970244 6.0000 15.9994
40 1 O 8 16.921077 2.884957 9.046384 6.0000 15.9994
41 1 O 8 7.343357 2.214133 3.708930 6.0000 15.9994
42 1 O 8 11.820922 2.810538 9.547677 6.0000 15.9994
43 1 O 8 10.155994 14.081250 8.901946 6.0000 15.9994
44 1 O 8 6.456907 3.618585 1.086783 6.0000 15.9994
45 1 O 8 1.171298 0.843898 5.187216 6.0000 15.9994
46 1 O 8 4.646277 10.652489 11.701139 6.0000 15.9994
47 1 O 8 8.108131 25.236133 0.826655 6.0000 15.9994
48 1 O 8 1.678556 2.527684 22.285017 6.0000 15.9994
49 1 O 8 0.622979 8.773470 4.066538 6.0000 15.9994
50 1 O 8 10.180341 2.137575 3.176699 6.0000 15.9994
51 1 O 8 8.332523 4.804296 10.251293 6.0000 15.9994
52 1 O 8 23.614242 4.009721 0.159968 6.0000 15.9994
53 1 O 8 3.147680 13.231962 8.626412 6.0000 15.9994
54 1 O 8 8.919723 11.843703 11.268555 6.0000 15.9994
55 1 O 8 10.244414 23.272661 3.075867 6.0000 15.9994
56 1 O 8 1.317786 6.153787 4.465202 6.0000 15.9994
57 1 O 8 11.965446 4.041937 7.214908 6.0000 15.9994
58 1 O 8 21.583352 1.561512 2.250079 6.0000 15.9994
59 1 O 8 10.284599 14.255783 5.520400 6.0000 15.9994
60 1 O 8 8.960285 4.489162 6.807402 6.0000 15.9994
61 1 O 8 8.070548 7.861415 10.222765 6.0000 15.9994
62 1 O 8 10.919061 11.570922 9.661449 6.0000 15.9994
63 1 O 8 6.221911 9.530391 4.981063 6.0000 15.9994
64 1 O 8 12.963018 14.959203 4.992540 6.0000 15.9994
65 1 O 8 0.763398 7.129766 20.450741 6.0000 15.9994
66 1 O 8 1.295243 11.863131 16.011471 6.0000 15.9994
67 1 O 8 23.413041 13.109267 12.386488 6.0000 15.9994
68 1 O 8 6.871684 10.272538 21.988317 6.0000 15.9994
69 1 O 8 1.699091 2.705006 19.784644 6.0000 15.9994
70 1 O 8 6.745980 4.853546 12.631733 6.0000 15.9994
71 1 O 8 6.872915 22.727340 22.564089 6.0000 15.9994
72 1 O 8 13.441540 5.451359 18.408118 6.0000 15.9994
73 1 O 8 9.651561 2.500607 -0.623980 6.0000 15.9994
74 1 O 8 8.705394 8.083299 21.341746 6.0000 15.9994
75 1 O 8 0.787260 3.958941 14.272539 6.0000 15.9994
76 1 O 8 22.110919 9.607456 19.102252 6.0000 15.9994
77 1 O 8 7.836766 14.144880 11.787019 6.0000 15.9994
78 1 O 8 8.308743 4.694284 14.775572 6.0000 15.9994
79 1 O 8 1.846817 24.032884 17.727616 6.0000 15.9994
80 1 O 8 6.130267 7.371608 18.553399 6.0000 15.9994
81 1 O 8 21.614028 23.464882 18.949551 6.0000 15.9994
82 1 O 8 8.733348 24.622186 18.459543 6.0000 15.9994
83 1 O 8 2.400196 17.819887 20.363863 6.0000 15.9994
84 1 O 8 5.391151 0.330673 0.007190 6.0000 15.9994
85 1 O 8 6.879758 10.590286 10.180198 6.0000 15.9994
86 1 O 8 2.555420 9.758826 13.838607 6.0000 15.9994
87 1 O 8 12.973283 10.804146 18.119275 6.0000 15.9994
88 1 O 8 3.607923 9.528610 18.831483 6.0000 15.9994
89 1 O 8 2.207114 23.608820 22.314828 6.0000 15.9994
90 1 O 8 8.763813 17.656716 17.057107 6.0000 15.9994
91 1 O 8 6.783314 10.651270 17.003114 6.0000 15.9994
92 1 O 8 11.480688 5.610332 16.660179 6.0000 15.9994
93 1 O 8 9.959522 7.777417 17.681829 6.0000 15.9994
94 1 O 8 5.023049 8.062236 22.308745 6.0000 15.9994
95 1 O 8 22.117065 8.640241 1.215433 6.0000 15.9994
96 1 O 8 5.977178 10.024802 19.401261 6.0000 15.9994
97 1 O 8 2.456564 14.258214 15.276769 6.0000 15.9994
98 1 O 8 5.990688 20.914262 19.567580 6.0000 15.9994
99 1 O 8 4.961575 23.597824 14.508935 6.0000 15.9994
100 1 O 8 13.069915 3.433638 15.529875 6.0000 15.9994
101 1 O 8 23.195373 14.065053 14.951755 6.0000 15.9994
102 1 O 8 5.878014 1.857398 20.447553 6.0000 15.9994
103 1 O 8 12.526280 12.125287 20.476347 6.0000 15.9994
104 1 O 8 11.296690 8.899248 24.235964 6.0000 15.9994
105 1 O 8 7.835375 5.811136 17.186481 6.0000 15.9994
106 1 O 8 4.385148 23.120477 23.541753 6.0000 15.9994
107 1 O 8 9.494711 13.946854 16.946963 6.0000 15.9994
108 1 O 8 4.393781 6.082063 20.415896 6.0000 15.9994
109 1 O 8 24.000758 3.032222 19.493658 6.0000 15.9994
110 1 O 8 24.687721 9.171139 23.399412 6.0000 15.9994
111 1 O 8 8.962751 1.100689 21.895916 6.0000 15.9994
112 1 O 8 0.845025 4.789709 11.605636 6.0000 15.9994
113 1 O 8 23.402535 6.847871 16.085369 6.0000 15.9994
114 1 O 8 10.944849 1.506928 18.522221 6.0000 15.9994
115 1 O 8 11.265937 4.594992 1.878610 6.0000 15.9994
116 1 O 8 5.597589 6.721950 11.187262 6.0000 15.9994
117 1 O 8 0.274124 5.280873 22.421578 6.0000 15.9994
118 1 O 8 4.542985 8.499858 2.191878 6.0000 15.9994
119 1 O 8 16.785459 1.425226 1.570354 6.0000 15.9994
120 1 O 8 4.120028 16.482729 10.177823 6.0000 15.9994
121 1 O 8 7.789910 5.678769 22.268569 6.0000 15.9994
122 1 O 8 5.298363 22.890643 17.868653 6.0000 15.9994
123 1 O 8 10.873330 11.685325 16.204016 6.0000 15.9994
124 1 O 8 2.293563 9.410472 16.562034 6.0000 15.9994
125 1 O 8 4.282847 5.725718 24.289004 6.0000 15.9994
126 1 O 8 10.468989 13.819753 21.817814 6.0000 15.9994
127 1 O 8 9.085858 3.591340 18.333073 6.0000 15.9994
128 1 O 8 16.342652 6.825427 23.751630 6.0000 15.9994
129 1 O 8 23.120239 19.209698 14.921625 6.0000 15.9994
130 1 O 8 24.076185 22.191996 22.694931 6.0000 15.9994
131 1 O 8 4.149580 4.762048 4.897066 6.0000 15.9994
132 1 O 8 11.841911 25.246413 6.982409 6.0000 15.9994
133 1 O 8 3.169839 20.644000 23.592719 6.0000 15.9994
134 1 O 8 4.991079 16.232175 0.142303 6.0000 15.9994
135 1 O 8 22.331245 8.134091 13.711397 6.0000 15.9994
136 1 O 8 12.750555 24.098608 3.433616 6.0000 15.9994
137 1 O 8 8.669332 12.177739 14.193498 6.0000 15.9994
138 1 O 8 12.244378 16.844344 7.785824 6.0000 15.9994
139 1 O 8 4.406430 1.889897 6.931315 6.0000 15.9994
140 1 O 8 24.357173 19.804520 4.157946 6.0000 15.9994
141 1 O 8 12.129989 2.306454 5.096812 6.0000 15.9994
142 1 O 8 8.427231 8.600298 0.966284 6.0000 15.9994
143 1 O 8 19.971220 9.980117 6.673195 6.0000 15.9994
144 1 O 8 1.995831 3.595858 5.577672 6.0000 15.9994
145 1 O 8 25.224880 17.808349 10.535864 6.0000 15.9994
146 1 O 8 7.386195 22.217449 13.762828 6.0000 15.9994
147 1 O 8 4.270090 11.531468 4.376207 6.0000 15.9994
148 1 O 8 23.485393 15.013825 3.936103 6.0000 15.9994
149 1 O 8 9.493046 20.011959 1.197039 6.0000 15.9994
150 1 O 8 5.214374 14.232784 19.552965 6.0000 15.9994
151 1 O 8 2.498256 24.315467 0.787505 6.0000 15.9994
152 1 O 8 10.094022 18.961416 9.676438 6.0000 15.9994
153 1 O 8 19.680318 10.242548 2.007862 6.0000 15.9994
154 1 O 8 6.703562 22.827646 6.940202 6.0000 15.9994
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457 1 O 8 18.914349 13.456841 16.391916 6.0000 15.9994
458 1 O 8 5.947415 24.199001 10.386723 6.0000 15.9994
459 1 O 8 12.598232 21.498477 10.132609 6.0000 15.9994
460 1 O 8 14.737180 22.742117 16.783483 6.0000 15.9994
461 1 O 8 21.044396 1.759118 18.425105 6.0000 15.9994
462 1 O 8 20.244577 11.385309 4.470490 6.0000 15.9994
463 1 O 8 0.020164 14.763706 1.073393 6.0000 15.9994
464 1 O 8 21.879259 20.414886 12.469028 6.0000 15.9994
465 1 O 8 10.473448 19.525099 19.671407 6.0000 15.9994
466 1 O 8 22.997440 15.515387 10.153938 6.0000 15.9994
467 1 O 8 12.869514 16.100997 15.627631 6.0000 15.9994
468 1 O 8 12.662885 14.528556 18.855588 6.0000 15.9994
469 1 O 8 19.500518 21.759721 11.833913 6.0000 15.9994
470 1 O 8 18.166986 17.208422 10.726246 6.0000 15.9994
471 1 O 8 21.723472 15.914229 12.414505 6.0000 15.9994
472 1 O 8 18.455348 17.914279 17.471205 6.0000 15.9994
473 1 O 8 15.194441 16.551747 14.318756 6.0000 15.9994
474 1 O 8 20.556508 21.301339 16.087830 6.0000 15.9994
475 1 O 8 24.445430 17.800944 7.541682 6.0000 15.9994
476 1 O 8 21.976951 16.688599 16.239817 6.0000 15.9994
477 1 O 8 19.103728 18.570706 12.834737 6.0000 15.9994
478 1 O 8 20.433073 23.147923 6.111056 6.0000 15.9994
479 1 O 8 14.343787 23.822884 23.599202 6.0000 15.9994
480 1 O 8 23.747857 15.199414 19.738517 6.0000 15.9994
481 1 O 8 16.666913 21.652381 18.103438 6.0000 15.9994
482 1 O 8 20.055443 14.102523 8.546355 6.0000 15.9994
483 1 O 8 16.541967 19.154404 13.636482 6.0000 15.9994
484 1 O 8 2.088764 16.905720 25.009229 6.0000 15.9994
485 1 O 8 12.603491 2.407981 20.346017 6.0000 15.9994
486 1 O 8 18.193024 10.665885 17.357203 6.0000 15.9994
487 1 O 8 3.648559 21.999364 20.542806 6.0000 15.9994
488 1 O 8 24.398594 12.126697 20.187678 6.0000 15.9994
489 1 O 8 19.730159 19.346814 19.552680 6.0000 15.9994
490 1 O 8 5.040580 19.497139 2.773116 6.0000 15.9994
491 1 O 8 24.553199 19.917260 12.403540 6.0000 15.9994
492 1 O 8 22.370105 19.040849 10.163831 6.0000 15.9994
493 1 O 8 14.419778 0.563191 16.250890 6.0000 15.9994
494 1 O 8 20.951557 23.541800 24.356940 6.0000 15.9994
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496 1 O 8 13.057909 12.294396 13.275575 6.0000 15.9994
497 1 O 8 10.675976 22.240094 21.720974 6.0000 15.9994
498 1 O 8 19.120986 16.736620 15.101146 6.0000 15.9994
499 1 O 8 22.169954 24.318689 21.445188 6.0000 15.9994
500 1 O 8 18.722885 20.832710 9.191488 6.0000 15.9994
501 1 O 8 13.970280 19.880334 24.438679 6.0000 15.9994
502 1 O 8 24.643194 23.451057 0.132900 6.0000 15.9994
503 1 O 8 21.515482 13.742328 16.952929 6.0000 15.9994
504 1 O 8 22.303254 22.861107 14.664664 6.0000 15.9994
505 1 O 8 22.098139 14.771590 1.327897 6.0000 15.9994
506 1 O 8 23.828485 16.783472 13.867306 6.0000 15.9994
507 1 O 8 1.875167 1.633606 15.405348 6.0000 15.9994
508 1 O 8 16.326984 19.408673 16.660373 6.0000 15.9994
509 1 O 8 24.198493 19.511317 21.790259 6.0000 15.9994
510 1 O 8 0.813158 21.983895 19.901886 6.0000 15.9994
511 1 O 8 14.889649 19.506364 10.132993 6.0000 15.9994
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515 2 H 1 4.944379 5.419737 9.743733 1.0000 1.0079
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1086 2 H 1 12.132041 8.062867 11.606724 1.0000 1.0079
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1103 2 H 1 1.006356 14.643049 11.892185 1.0000 1.0079
1104 2 H 1 1.255749 13.462924 11.046347 1.0000 1.0079
1105 2 H 1 23.281419 10.839540 11.604106 1.0000 1.0079
1106 2 H 1 22.202257 11.612174 10.868078 1.0000 1.0079
1107 2 H 1 15.908167 2.370874 14.312375 1.0000 1.0079
1108 2 H 1 15.214789 1.135467 14.710532 1.0000 1.0079
1109 2 H 1 19.743657 10.635391 10.039144 1.0000 1.0079
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1111 2 H 1 17.004377 6.455260 3.866285 1.0000 1.0079
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1114 2 H 1 14.177979 4.906276 11.114867 1.0000 1.0079
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1117 2 H 1 18.009030 10.632615 12.623004 1.0000 1.0079
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1119 2 H 1 14.619325 2.614707 23.676484 1.0000 1.0079
1120 2 H 1 14.408028 3.480706 22.470311 1.0000 1.0079
1121 2 H 1 12.329885 11.531136 23.888126 1.0000 1.0079
1122 2 H 1 13.749424 11.353152 23.638994 1.0000 1.0079
1123 2 H 1 20.112786 20.608857 2.907758 1.0000 1.0079
1124 2 H 1 19.464737 20.856047 1.477477 1.0000 1.0079
1125 2 H 1 3.765005 7.669624 11.586060 1.0000 1.0079
1126 2 H 1 2.775842 8.664121 10.901646 1.0000 1.0079
1127 2 H 1 17.348673 3.986231 3.479772 1.0000 1.0079
1128 2 H 1 18.516272 4.370789 2.655982 1.0000 1.0079
1129 2 H 1 13.379830 9.212587 10.185706 1.0000 1.0079
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1145 2 H 1 22.224656 4.103670 14.568471 1.0000 1.0079
1146 2 H 1 22.316553 2.613967 15.092033 1.0000 1.0079
1147 2 H 1 1.394217 15.310982 9.510229 1.0000 1.0079
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1151 2 H 1 23.581617 11.021732 7.502240 1.0000 1.0079
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1154 2 H 1 12.219713 5.350875 21.916830 1.0000 1.0079
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1156 2 H 1 19.092906 4.177022 21.713401 1.0000 1.0079
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1159 2 H 1 21.827117 15.653524 20.415065 1.0000 1.0079
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1162 2 H 1 16.607827 3.415743 16.344080 1.0000 1.0079
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1164 2 H 1 14.748521 3.621679 18.366935 1.0000 1.0079
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1177 2 H 1 15.442355 8.948731 9.538713 1.0000 1.0079
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1189 2 H 1 19.642272 22.724204 16.849299 1.0000 1.0079
1190 2 H 1 18.162792 22.689929 16.908060 1.0000 1.0079
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1193 2 H 1 20.627156 7.267619 14.980839 1.0000 1.0079
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1195 2 H 1 18.781594 2.083423 14.406046 1.0000 1.0079
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1197 2 H 1 24.010583 11.555621 23.479814 1.0000 1.0079
1198 2 H 1 22.893732 10.821206 22.736726 1.0000 1.0079
1199 2 H 1 23.980760 0.271710 21.171434 1.0000 1.0079
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1346 2 H 1 11.359503 23.502149 5.991056 1.0000 1.0079
1347 2 H 1 20.995865 12.135939 19.257174 1.0000 1.0079
1348 2 H 1 22.390526 12.304035 20.184071 1.0000 1.0079
1349 2 H 1 16.093825 17.410214 23.402669 1.0000 1.0079
1350 2 H 1 17.291087 17.557775 24.346140 1.0000 1.0079
1351 2 H 1 1.343609 14.745930 2.336068 1.0000 1.0079
1352 2 H 1 2.251709 13.742483 3.054739 1.0000 1.0079
1353 2 H 1 16.239140 19.259394 9.221424 1.0000 1.0079
1354 2 H 1 16.964846 18.398298 8.091101 1.0000 1.0079
1355 2 H 1 17.433636 17.543200 2.870710 1.0000 1.0079
1356 2 H 1 16.646130 18.834971 3.062450 1.0000 1.0079
1357 2 H 1 20.537585 19.398166 5.205036 1.0000 1.0079
1358 2 H 1 21.631979 20.338788 4.928507 1.0000 1.0079
1359 2 H 1 4.345501 17.741305 5.970966 1.0000 1.0079
1360 2 H 1 3.580507 18.877990 5.433911 1.0000 1.0079
1361 2 H 1 17.402709 12.234724 0.983964 1.0000 1.0079
1362 2 H 1 16.934667 12.303625 -0.421133 1.0000 1.0079
1363 2 H 1 16.321010 12.082952 13.095299 1.0000 1.0079
1364 2 H 1 16.525062 11.718908 11.542569 1.0000 1.0079
1365 2 H 1 21.633414 23.904024 3.520876 1.0000 1.0079
1366 2 H 1 22.910812 23.073715 3.379533 1.0000 1.0079
1367 2 H 1 15.715410 16.427609 5.090626 1.0000 1.0079
1368 2 H 1 16.214211 15.352595 6.055343 1.0000 1.0079
1369 2 H 1 9.146273 0.437581 9.240594 1.0000 1.0079
1370 2 H 1 10.282408 -0.584102 9.389957 1.0000 1.0079
1371 2 H 1 13.856137 4.113319 9.171618 1.0000 1.0079
1372 2 H 1 14.000829 3.041525 10.307704 1.0000 1.0079
1373 2 H 1 10.063270 17.566420 22.459754 1.0000 1.0079
1374 2 H 1 11.597683 17.632619 22.490701 1.0000 1.0079
1375 2 H 1 9.675874 16.097494 24.014615 1.0000 1.0079
1376 2 H 1 8.234100 15.989108 23.579431 1.0000 1.0079
1377 2 H 1 17.850400 21.762483 4.869807 1.0000 1.0079
1378 2 H 1 18.983192 22.070846 5.854998 1.0000 1.0079
1379 2 H 1 17.428820 14.386930 22.870522 1.0000 1.0079
1380 2 H 1 16.911929 15.431720 23.992314 1.0000 1.0079
1381 2 H 1 2.590823 22.181781 10.050845 1.0000 1.0079
1382 2 H 1 4.031342 22.424737 10.530915 1.0000 1.0079
1383 2 H 1 16.617183 17.626259 20.008547 1.0000 1.0079
1384 2 H 1 16.579764 18.872517 20.831231 1.0000 1.0079
1385 2 H 1 10.661853 19.153609 15.045223 1.0000 1.0079
1386 2 H 1 11.701670 18.283842 15.715694 1.0000 1.0079
1387 2 H 1 0.091020 21.265746 7.516250 1.0000 1.0079
1388 2 H 1 0.916270 22.237771 8.314274 1.0000 1.0079
1389 2 H 1 18.500898 13.929353 0.178690 1.0000 1.0079
1390 2 H 1 19.620711 13.008285 0.593767 1.0000 1.0079
1391 2 H 1 19.045691 1.320093 23.350235 1.0000 1.0079
1392 2 H 1 19.680683 0.160818 24.119828 1.0000 1.0079
1393 2 H 1 19.791591 17.254290 9.567562 1.0000 1.0079
1394 2 H 1 21.299144 17.450211 9.683557 1.0000 1.0079
1395 2 H 1 15.193312 17.789207 1.009065 1.0000 1.0079
1396 2 H 1 13.990176 18.676137 0.893227 1.0000 1.0079
1397 2 H 1 21.633576 17.633873 2.781772 1.0000 1.0079
1398 2 H 1 21.635989 16.478768 1.769163 1.0000 1.0079
1399 2 H 1 15.072575 17.823569 6.954307 1.0000 1.0079
1400 2 H 1 14.422414 19.011693 7.606781 1.0000 1.0079
1401 2 H 1 22.147689 15.345127 7.009634 1.0000 1.0079
1402 2 H 1 23.504369 14.617318 7.300632 1.0000 1.0079
1403 2 H 1 24.377693 1.825628 8.108747 1.0000 1.0079
1404 2 H 1 23.189368 1.953332 7.185236 1.0000 1.0079
1405 2 H 1 19.550935 16.780319 2.122767 1.0000 1.0079
1406 2 H 1 18.676051 15.586406 1.532529 1.0000 1.0079
1407 2 H 1 19.455256 -0.154581 6.256524 1.0000 1.0079
1408 2 H 1 18.584835 0.685766 7.174164 1.0000 1.0079
1409 2 H 1 6.834356 11.617102 23.099169 1.0000 1.0079
1410 2 H 1 7.539689 12.383037 24.226884 1.0000 1.0079
1411 2 H 1 17.170645 16.151557 17.730781 1.0000 1.0079
1412 2 H 1 17.787041 14.735626 17.639315 1.0000 1.0079
1413 2 H 1 20.626950 21.044163 21.883481 1.0000 1.0079
1414 2 H 1 19.312167 21.827963 21.448407 1.0000 1.0079
1415 2 H 1 20.729086 18.643661 21.619135 1.0000 1.0079
1416 2 H 1 21.767487 18.835600 22.740096 1.0000 1.0079
1417 2 H 1 10.616057 14.918304 14.171530 1.0000 1.0079
1418 2 H 1 11.092587 16.085229 15.047220 1.0000 1.0079
1419 2 H 1 17.127279 21.515132 11.641950 1.0000 1.0079
1420 2 H 1 15.942447 22.178529 12.193105 1.0000 1.0079
1421 2 H 1 22.186216 4.713650 18.196193 1.0000 1.0079
1422 2 H 1 22.895332 4.122381 16.885918 1.0000 1.0079
1423 2 H 1 2.003921 8.663824 0.670290 1.0000 1.0079
1424 2 H 1 1.563168 7.228065 0.996308 1.0000 1.0079
1425 2 H 1 18.831839 12.547116 16.487317 1.0000 1.0079
1426 2 H 1 19.834790 13.623264 16.658536 1.0000 1.0079
1427 2 H 1 5.950107 23.219809 10.617637 1.0000 1.0079
1428 2 H 1 5.042584 24.509140 10.487450 1.0000 1.0079
1429 2 H 1 11.721919 21.135663 10.314899 1.0000 1.0079
1430 2 H 1 13.149167 21.256008 10.816732 1.0000 1.0079
1431 2 H 1 13.814458 22.590758 16.877164 1.0000 1.0079
1432 2 H 1 14.773845 23.680494 16.632078 1.0000 1.0079
1433 2 H 1 20.312776 1.198684 18.684960 1.0000 1.0079
1434 2 H 1 21.744080 1.676521 19.072542 1.0000 1.0079
1435 2 H 1 20.119156 10.811585 3.688679 1.0000 1.0079
1436 2 H 1 20.235923 10.829506 5.267261 1.0000 1.0079
1437 2 H 1 -0.964793 14.771882 1.095379 1.0000 1.0079
1438 2 H 1 0.227334 14.021567 0.411958 1.0000 1.0079
1439 2 H 1 22.670714 20.844563 12.274731 1.0000 1.0079
1440 2 H 1 21.145689 20.977394 12.364136 1.0000 1.0079
1441 2 H 1 9.700286 20.010976 19.563141 1.0000 1.0079
1442 2 H 1 10.481620 19.217866 20.561139 1.0000 1.0079
1443 2 H 1 23.687429 14.873152 10.331344 1.0000 1.0079
1444 2 H 1 22.857262 15.463608 9.163693 1.0000 1.0079
1445 2 H 1 13.099945 15.288268 16.102735 1.0000 1.0079
1446 2 H 1 13.582547 16.336770 15.102220 1.0000 1.0079
1447 2 H 1 12.016811 15.236296 18.569738 1.0000 1.0079
1448 2 H 1 13.200808 14.235326 18.179403 1.0000 1.0079
1449 2 H 1 19.910566 22.609293 11.697335 1.0000 1.0079
1450 2 H 1 19.091263 21.354182 11.082415 1.0000 1.0079
1451 2 H 1 17.571132 17.756001 10.214916 1.0000 1.0079
1452 2 H 1 17.698095 16.431771 11.022205 1.0000 1.0079
1453 2 H 1 21.028956 15.382753 12.788351 1.0000 1.0079
1454 2 H 1 21.928389 15.747589 11.465305 1.0000 1.0079
1455 2 H 1 18.775508 17.593967 16.672333 1.0000 1.0079
1456 2 H 1 17.703164 18.495510 17.250756 1.0000 1.0079
1457 2 H 1 15.882755 16.154026 14.799675 1.0000 1.0079
1458 2 H 1 15.535713 17.478641 14.307395 1.0000 1.0079
1459 2 H 1 20.967318 20.527856 16.490413 1.0000 1.0079
1460 2 H 1 21.222889 21.844503 15.613996 1.0000 1.0079
1461 2 H 1 25.388619 17.750207 7.545919 1.0000 1.0079
1462 2 H 1 23.994773 16.958525 7.478688 1.0000 1.0079
1463 2 H 1 21.161126 16.473153 15.881731 1.0000 1.0079
1464 2 H 1 22.412782 17.431239 15.796427 1.0000 1.0079
1465 2 H 1 19.820060 19.183991 12.776905 1.0000 1.0079
1466 2 H 1 18.825705 18.119190 12.004037 1.0000 1.0079
1467 2 H 1 21.383827 23.377889 6.351161 1.0000 1.0079
1468 2 H 1 20.451535 23.093251 5.192593 1.0000 1.0079
1469 2 H 1 14.123000 23.316044 24.389798 1.0000 1.0079
1470 2 H 1 15.221546 23.667173 23.343381 1.0000 1.0079
1471 2 H 1 24.438068 14.925425 19.127682 1.0000 1.0079
1472 2 H 1 23.996046 15.045113 20.639134 1.0000 1.0079
1473 2 H 1 16.567131 20.715612 17.956526 1.0000 1.0079
1474 2 H 1 15.902578 22.045909 17.727437 1.0000 1.0079
1475 2 H 1 20.244123 15.022423 8.665357 1.0000 1.0079
1476 2 H 1 20.244694 13.963230 7.646761 1.0000 1.0079
1477 2 H 1 17.396563 18.816458 13.484780 1.0000 1.0079
1478 2 H 1 16.405909 20.014023 13.178414 1.0000 1.0079
1479 2 H 1 1.621268 16.337526 25.583074 1.0000 1.0079
1480 2 H 1 2.973604 16.625020 24.930182 1.0000 1.0079
1481 2 H 1 11.875317 2.155641 19.791567 1.0000 1.0079
1482 2 H 1 12.969861 1.739826 20.949174 1.0000 1.0079
1483 2 H 1 18.038939 10.152821 16.532444 1.0000 1.0079
1484 2 H 1 18.587250 10.042524 17.977935 1.0000 1.0079
1485 2 H 1 3.432792 22.643746 21.162169 1.0000 1.0079
1486 2 H 1 2.933051 22.049582 19.922882 1.0000 1.0079
1487 2 H 1 24.989447 12.711438 19.794970 1.0000 1.0079
1488 2 H 1 24.571352 11.992941 21.079448 1.0000 1.0079
1489 2 H 1 19.228293 18.687065 19.155650 1.0000 1.0079
1490 2 H 1 19.196876 20.122649 19.591336 1.0000 1.0079
1491 2 H 1 4.819447 20.174203 3.426854 1.0000 1.0079
1492 2 H 1 4.821357 18.570552 2.963555 1.0000 1.0079
1493 2 H 1 24.942914 19.234960 11.871304 1.0000 1.0079
1494 2 H 1 24.821938 20.690704 11.941896 1.0000 1.0079
1495 2 H 1 23.319524 18.925738 10.209292 1.0000 1.0079
1496 2 H 1 22.047883 19.227314 11.068259 1.0000 1.0079
1497 2 H 1 14.637149 1.168561 16.911771 1.0000 1.0079
1498 2 H 1 13.480180 0.509254 16.321166 1.0000 1.0079
1499 2 H 1 21.182631 22.885009 25.010056 1.0000 1.0079
1500 2 H 1 20.645440 22.986632 23.612500 1.0000 1.0079
1501 2 H 1 20.366120 13.250815 13.945458 1.0000 1.0079
1502 2 H 1 19.168280 14.345603 13.822769 1.0000 1.0079
1503 2 H 1 12.245228 12.833331 13.195211 1.0000 1.0079
1504 2 H 1 13.350279 12.344908 12.378932 1.0000 1.0079
1505 2 H 1 10.123122 22.855692 22.125635 1.0000 1.0079
1506 2 H 1 10.622624 22.465778 20.768601 1.0000 1.0079
1507 2 H 1 18.780506 15.874759 14.947060 1.0000 1.0079
1508 2 H 1 19.228144 17.293330 14.332102 1.0000 1.0079
1509 2 H 1 21.361690 24.711530 21.736219 1.0000 1.0079
1510 2 H 1 22.069827 23.778579 20.639935 1.0000 1.0079
1511 2 H 1 18.213254 20.072391 9.011452 1.0000 1.0079
1512 2 H 1 18.255093 21.558180 8.783983 1.0000 1.0079
1513 2 H 1 14.279346 19.347593 23.702770 1.0000 1.0079
1514 2 H 1 13.087277 20.091801 24.306040 1.0000 1.0079
1515 2 H 1 24.534746 22.878772 -0.582452 1.0000 1.0079
1516 2 H 1 24.226882 23.015889 0.837588 1.0000 1.0079
1517 2 H 1 21.905479 13.835898 16.080076 1.0000 1.0079
1518 2 H 1 21.797703 14.325836 17.600968 1.0000 1.0079
1519 2 H 1 21.955146 23.711987 14.747406 1.0000 1.0079
1520 2 H 1 22.692559 22.759155 13.788996 1.0000 1.0079
1521 2 H 1 22.048402 14.311829 2.192799 1.0000 1.0079
1522 2 H 1 21.752555 14.221548 0.656629 1.0000 1.0079
1523 2 H 1 23.805203 17.740771 14.079125 1.0000 1.0079
1524 2 H 1 23.155950 16.560571 13.211267 1.0000 1.0079
1525 2 H 1 1.346862 1.613083 16.199114 1.0000 1.0079
1526 2 H 1 2.765295 1.379443 15.795811 1.0000 1.0079
1527 2 H 1 16.456347 19.458602 15.691299 1.0000 1.0079
1528 2 H 1 15.445121 18.983768 16.705749 1.0000 1.0079
1529 2 H 1 24.509594 18.662065 21.863512 1.0000 1.0079
1530 2 H 1 23.437982 19.534725 21.222148 1.0000 1.0079
1531 2 H 1 0.399844 21.213044 19.544041 1.0000 1.0079
1532 2 H 1 0.375731 22.292733 20.697039 1.0000 1.0079
1533 2 H 1 14.667559 18.569971 10.377070 1.0000 1.0079
1534 2 H 1 15.025698 20.080948 10.888967 1.0000 1.0079
1535 2 H 1 24.007273 22.747516 16.475451 1.0000 1.0079
1536 2 H 1 24.280614 21.818570 17.624669 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-06
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 50
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: YES
PW_GRID| Cutoff [a.u.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -187 187 Points: 375
PW_GRID| Bounds 2 -187 187 Points: 375
PW_GRID| Bounds 3 -187 187 Points: 375
PW_GRID| Volume element (a.u.^3) 0.1967E-02 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 117710.7 126000 112125
PW_GRID| G-Rays 313.9 336 299
PW_GRID| Real Space Points 117710.7 126000 112125
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.1029E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 22494.9 72576 0
PW_GRID| G-Rays 104.1 336 0
PW_GRID| Real Space Points 22494.9 24192 19656
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 33.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -62 62 Points: 125
PW_GRID| Bounds 2 -62 62 Points: 125
PW_GRID| Bounds 3 -62 62 Points: 125
PW_GRID| Volume element (a.u.^3) 0.5310E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4359.7 42000 0
PW_GRID| G-Rays 34.9 336 0
PW_GRID| Real Space Points 4359.7 5000 3500
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 11.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.2779 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 833.1 23184 0
PW_GRID| G-Rays 11.6 322 0
PW_GRID| Real Space Points 833.1 1080 576
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -187 187 Points: 375
RS_GRID| Bounds 2 -187 187 Points: 375
RS_GRID| Bounds 3 -187 187 Points: 375
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 33
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 119.6 120 119
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 100.9 101 100
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.0 97 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.0 97 97
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -62 62 Points: 125
RS_GRID| Bounds 2 -62 62 Points: 125
RS_GRID| Bounds 3 -62 62 Points: 125
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.3400000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 4.5000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 12
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 7
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 1200
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 H2O-512-pos-1.xyz
MD_PAR| Velocities 1 H2O-512-vel-1.xyz
MD_PAR| Energies 1 H2O-512-1.ener
MD_PAR| Dump 1 H2O-512-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.11082853428E+09 6.18870107374E+09 6.32043219736E+09
ROT| x 0.188215662435 0.901843423320 0.388912977707
ROT| y 0.692655258893 0.158846825206 -0.703559790245
ROT| z 0.696278361535 -0.401803591244 0.594769129429
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 1536
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 0
DOF| Degrees of freedom 4608
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 305.237353
MD_VEL| COM velocity 0.0000000961 0.0000038564 -0.0000130105
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 20480
Number of independent orbital functions: 20480
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.714098 -15.577417602312
2 0.617402 -15.588004485782
3 0.168684E-01 -15.660920395497
4 0.103349E-02 -15.660976149357
5 0.112538E-04 -15.660976342212
6 0.538405E-05 -15.660976342229
7 0.529023E-09 -15.660976342234
Energy components [Hartree] Total Energy :: -15.660976342234
Band Energy :: -3.005312179261
Kinetic Energy :: 11.782554603410
Potential Energy :: -27.443530945644
Virial (-V/T) :: 2.329166455779
Core Energy :: -26.143845656268
XC Energy :: -3.154036739224
Coulomb Energy :: 13.636906053258
Total Pseudopotential Energy :: -37.961566666561
Local Pseudopotential Energy :: -39.235818631229
Nonlocal Pseudopotential Energy :: 1.274251964668
Confinement :: 0.351664068829
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.864536 -23.525227
1 1 4.000 -0.319060 -8.682062
Total Electron Density at R=0: 0.000004
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.361614E-02 -0.424474259326
2 0.454867E-03 -0.424488797133
3 0.158906E-04 -0.424489029456
4 0.539455E-08 -0.424489029737
Energy components [Hartree] Total Energy :: -0.424489029737
Band Energy :: -0.197884389322
Kinetic Energy :: 0.463980270695
Potential Energy :: -0.888469300432
Virial (-V/T) :: 1.914885947845
Core Energy :: -0.480083084940
XC Energy :: -0.245552111906
Coulomb Energy :: 0.301146167109
Total Pseudopotential Energy :: -0.962934369406
Local Pseudopotential Energy :: -0.962934369406
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188710137705
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197884 -5.384708
Total Electron Density at R=0: 0.235264
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
4096 4096.000 1.000
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ cp_fm_cholesky.F:104 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: H2O-512-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 448
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-09-07 16:18:00.420
***** ** *** *** ** PROGRAM STARTED ON cm4r15c03s07
** **** ****** PROGRAM STARTED BY di35heh
***** ** ** ** ** PROGRAM PROCESS ID 22596
**** ** ******* ** PROGRAM STARTED IN /dss/dsshome1/03/di35heh/H2O-512/pw6b
95d3/HF_34/H2O/md1
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number:
CP2K| cp2kflags: omp libint fftw3 fftw3_mkl libxc parallel scalapack xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2025-08-01 16:39:38
CP2K| Program compiled on cm4devel
CP2K| Program compiled for x86_64
CP2K| Data directory path /dss/lrzsys/sys/spack/release/24.4.0/opt/icelake/c
CP2K| Input file name H2O_512.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-512
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 448
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8480+
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527995944 527995944 527996000 527995970
MEMORY| MemFree 479239472 475717828 480679220 478208050
MEMORY| Buffers 1140 1100 1156 1127
MEMORY| Cached 5425504 5392040 13860008 8028377
MEMORY| Slab 1539664 1449520 1828580 1640483
MEMORY| SReclaimable 262940 240964 354820 293227
MEMORY| MemLikelyFree 484929056 483469124 491409180 486530781
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 15369.530104
CELL_TOP| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_TOP| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_TOP| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 15369.530104
CELL| Vector a [angstrom]: 24.863 0.000 0.000 |a| = 24.863000
CELL| Vector b [angstrom]: 0.000 24.863 0.000 |b| = 24.863000
CELL| Vector c [angstrom]: 0.000 0.000 24.863 |c| = 24.863000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 15369.530104
CELL_REF| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_REF| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_REF| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_MGGA_XC_PW6B95:
FUNCTIONAL| [1] Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005),
FUNCTIONAL| doi: 10.1021/jp050536c
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| a1 Damping Factor: 0.4145
vdW POTENTIAL| s8 Scaling Factor: 1.2177
vdW POTENTIAL| a2 Damping Factor: 4.8593
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 300.0
QS| Multi grid cutoff [a.u.]: 1) grid level 300.0
QS| 2) grid level 100.0
QS| 3) grid level 33.3
QS| 4) grid level 11.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 40.0
QS| Interaction thresholds: eps_pgf_orb: 3.2E-08
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-17
QS| eps_rho_gspace: 1.0E-15
QS| eps_rho_rspace: 1.0E-15
QS| eps_gvg_rspace: 3.2E-08
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 3.2E-10
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 512
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 12.015955 1.228006
5.108150 1.271453
2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 8
Number of spherical basis functions: 8
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.270610 0.267404
2 1 1s 0.884930 0.707256
8.504090 -0.906597
3 1 1px 0.310400 0.330250
3 1 1py 0.310400 0.330250
3 1 1pz 0.310400 0.330250
4 1 1px 1.382560 1.756990
6.082640 3.818529
4 1 1py 1.382560 1.756990
6.082640 3.818529
4 1 1pz 1.382560 1.756990
6.082640 3.818529
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE0-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.214783
Electronic configuration (s p d ...): 2 4 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.246710 -16.655333 2.508548
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.221002 18.343705
2. Atomic kind: H Number of atoms: 1024
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 9
Number of spherical basis functions: 9
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 11.478000 -0.079256
3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 4s 11.478000 -0.246880
3.700759 0.023016
1.446884 -1.109374
0.716815 1.524652
0.247919 -0.227968
0.066918 -0.037343
0.021708 0.005696
1 4 3px 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3py 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3pz 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 5 4px 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4py 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4pz 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 2
Number of spherical basis functions: 2
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.404894
3.585030 0.334062
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 1536
- Shell sets: 1536
- Shells: 9216
- Primitive Cartesian functions: 10752
- Cartesian basis functions: 21504
- Spherical basis functions: 20480
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 4096
- Shells: 4096
- Primitive Cartesian functions: 6144
- Cartesian basis functions: 6144
- Spherical basis functions: 6144
Maximum angular momentum 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 5.286865 6.529745 6.978869 6.0000 15.9994
2 1 O 8 4.706213 4.912410 8.980763 6.0000 15.9994
3 1 O 8 3.878767 17.726590 16.685857 6.0000 15.9994
4 1 O 8 10.861090 14.127842 12.725370 6.0000 15.9994
5 1 O 8 22.448412 5.856242 5.882850 6.0000 15.9994
6 1 O 8 24.325191 1.176189 9.847841 6.0000 15.9994
7 1 O 8 2.300744 23.283060 5.971121 6.0000 15.9994
8 1 O 8 14.291984 5.760217 5.362569 6.0000 15.9994
9 1 O 8 11.811800 2.739450 13.116535 6.0000 15.9994
10 1 O 8 9.707315 11.524470 5.360725 6.0000 15.9994
11 1 O 8 2.436340 9.326104 22.041827 6.0000 15.9994
12 1 O 8 2.437958 11.382476 6.558257 6.0000 15.9994
13 1 O 8 2.989175 11.390133 1.923144 6.0000 15.9994
14 1 O 8 8.834255 3.567118 20.986454 6.0000 15.9994
15 1 O 8 16.263637 1.245004 4.771604 6.0000 15.9994
16 1 O 8 1.905384 9.361713 9.595068 6.0000 15.9994
17 1 O 8 7.132080 1.168611 12.362869 6.0000 15.9994
18 1 O 8 7.542192 4.771301 4.423329 6.0000 15.9994
19 1 O 8 4.373160 1.633539 4.403518 6.0000 15.9994
20 1 O 8 6.639182 3.276062 8.274943 6.0000 15.9994
21 1 O 8 24.822276 10.829935 1.696638 6.0000 15.9994
22 1 O 8 5.529372 4.096514 21.872918 6.0000 15.9994
23 1 O 8 6.170836 6.350069 2.110243 6.0000 15.9994
24 1 O 8 7.959517 6.968684 7.875507 6.0000 15.9994
25 1 O 8 2.196398 3.879689 9.524090 6.0000 15.9994
26 1 O 8 6.843797 15.969988 4.198898 6.0000 15.9994
27 1 O 8 8.068704 9.956944 6.887764 6.0000 15.9994
28 1 O 8 11.576994 10.813962 3.234543 6.0000 15.9994
29 1 O 8 6.957405 11.489665 2.881642 6.0000 15.9994
30 1 O 8 6.056516 12.650344 13.408002 6.0000 15.9994
31 1 O 8 5.297707 17.012147 14.546188 6.0000 15.9994
32 1 O 8 7.990013 7.596992 3.823412 6.0000 15.9994
33 1 O 8 1.976978 6.692090 7.678486 6.0000 15.9994
34 1 O 8 11.900637 1.889049 0.645005 6.0000 15.9994
35 1 O 8 23.522076 3.918022 10.308400 6.0000 15.9994
36 1 O 8 17.477264 24.771349 8.659722 6.0000 15.9994
37 1 O 8 5.733434 12.183500 8.347300 6.0000 15.9994
38 1 O 8 4.658882 24.389513 2.719439 6.0000 15.9994
39 1 O 8 11.466617 6.533918 7.970244 6.0000 15.9994
40 1 O 8 16.921077 2.884957 9.046384 6.0000 15.9994
41 1 O 8 7.343357 2.214133 3.708930 6.0000 15.9994
42 1 O 8 11.820922 2.810538 9.547677 6.0000 15.9994
43 1 O 8 10.155994 14.081250 8.901946 6.0000 15.9994
44 1 O 8 6.456907 3.618585 1.086783 6.0000 15.9994
45 1 O 8 1.171298 0.843898 5.187216 6.0000 15.9994
46 1 O 8 4.646277 10.652489 11.701139 6.0000 15.9994
47 1 O 8 8.108131 25.236133 0.826655 6.0000 15.9994
48 1 O 8 1.678556 2.527684 22.285017 6.0000 15.9994
49 1 O 8 0.622979 8.773470 4.066538 6.0000 15.9994
50 1 O 8 10.180341 2.137575 3.176699 6.0000 15.9994
51 1 O 8 8.332523 4.804296 10.251293 6.0000 15.9994
52 1 O 8 23.614242 4.009721 0.159968 6.0000 15.9994
53 1 O 8 3.147680 13.231962 8.626412 6.0000 15.9994
54 1 O 8 8.919723 11.843703 11.268555 6.0000 15.9994
55 1 O 8 10.244414 23.272661 3.075867 6.0000 15.9994
56 1 O 8 1.317786 6.153787 4.465202 6.0000 15.9994
57 1 O 8 11.965446 4.041937 7.214908 6.0000 15.9994
58 1 O 8 21.583352 1.561512 2.250079 6.0000 15.9994
59 1 O 8 10.284599 14.255783 5.520400 6.0000 15.9994
60 1 O 8 8.960285 4.489162 6.807402 6.0000 15.9994
61 1 O 8 8.070548 7.861415 10.222765 6.0000 15.9994
62 1 O 8 10.919061 11.570922 9.661449 6.0000 15.9994
63 1 O 8 6.221911 9.530391 4.981063 6.0000 15.9994
64 1 O 8 12.963018 14.959203 4.992540 6.0000 15.9994
65 1 O 8 0.763398 7.129766 20.450741 6.0000 15.9994
66 1 O 8 1.295243 11.863131 16.011471 6.0000 15.9994
67 1 O 8 23.413041 13.109267 12.386488 6.0000 15.9994
68 1 O 8 6.871684 10.272538 21.988317 6.0000 15.9994
69 1 O 8 1.699091 2.705006 19.784644 6.0000 15.9994
70 1 O 8 6.745980 4.853546 12.631733 6.0000 15.9994
71 1 O 8 6.872915 22.727340 22.564089 6.0000 15.9994
72 1 O 8 13.441540 5.451359 18.408118 6.0000 15.9994
73 1 O 8 9.651561 2.500607 -0.623980 6.0000 15.9994
74 1 O 8 8.705394 8.083299 21.341746 6.0000 15.9994
75 1 O 8 0.787260 3.958941 14.272539 6.0000 15.9994
76 1 O 8 22.110919 9.607456 19.102252 6.0000 15.9994
77 1 O 8 7.836766 14.144880 11.787019 6.0000 15.9994
78 1 O 8 8.308743 4.694284 14.775572 6.0000 15.9994
79 1 O 8 1.846817 24.032884 17.727616 6.0000 15.9994
80 1 O 8 6.130267 7.371608 18.553399 6.0000 15.9994
81 1 O 8 21.614028 23.464882 18.949551 6.0000 15.9994
82 1 O 8 8.733348 24.622186 18.459543 6.0000 15.9994
83 1 O 8 2.400196 17.819887 20.363863 6.0000 15.9994
84 1 O 8 5.391151 0.330673 0.007190 6.0000 15.9994
85 1 O 8 6.879758 10.590286 10.180198 6.0000 15.9994
86 1 O 8 2.555420 9.758826 13.838607 6.0000 15.9994
87 1 O 8 12.973283 10.804146 18.119275 6.0000 15.9994
88 1 O 8 3.607923 9.528610 18.831483 6.0000 15.9994
89 1 O 8 2.207114 23.608820 22.314828 6.0000 15.9994
90 1 O 8 8.763813 17.656716 17.057107 6.0000 15.9994
91 1 O 8 6.783314 10.651270 17.003114 6.0000 15.9994
92 1 O 8 11.480688 5.610332 16.660179 6.0000 15.9994
93 1 O 8 9.959522 7.777417 17.681829 6.0000 15.9994
94 1 O 8 5.023049 8.062236 22.308745 6.0000 15.9994
95 1 O 8 22.117065 8.640241 1.215433 6.0000 15.9994
96 1 O 8 5.977178 10.024802 19.401261 6.0000 15.9994
97 1 O 8 2.456564 14.258214 15.276769 6.0000 15.9994
98 1 O 8 5.990688 20.914262 19.567580 6.0000 15.9994
99 1 O 8 4.961575 23.597824 14.508935 6.0000 15.9994
100 1 O 8 13.069915 3.433638 15.529875 6.0000 15.9994
101 1 O 8 23.195373 14.065053 14.951755 6.0000 15.9994
102 1 O 8 5.878014 1.857398 20.447553 6.0000 15.9994
103 1 O 8 12.526280 12.125287 20.476347 6.0000 15.9994
104 1 O 8 11.296690 8.899248 24.235964 6.0000 15.9994
105 1 O 8 7.835375 5.811136 17.186481 6.0000 15.9994
106 1 O 8 4.385148 23.120477 23.541753 6.0000 15.9994
107 1 O 8 9.494711 13.946854 16.946963 6.0000 15.9994
108 1 O 8 4.393781 6.082063 20.415896 6.0000 15.9994
109 1 O 8 24.000758 3.032222 19.493658 6.0000 15.9994
110 1 O 8 24.687721 9.171139 23.399412 6.0000 15.9994
111 1 O 8 8.962751 1.100689 21.895916 6.0000 15.9994
112 1 O 8 0.845025 4.789709 11.605636 6.0000 15.9994
113 1 O 8 23.402535 6.847871 16.085369 6.0000 15.9994
114 1 O 8 10.944849 1.506928 18.522221 6.0000 15.9994
115 1 O 8 11.265937 4.594992 1.878610 6.0000 15.9994
116 1 O 8 5.597589 6.721950 11.187262 6.0000 15.9994
117 1 O 8 0.274124 5.280873 22.421578 6.0000 15.9994
118 1 O 8 4.542985 8.499858 2.191878 6.0000 15.9994
119 1 O 8 16.785459 1.425226 1.570354 6.0000 15.9994
120 1 O 8 4.120028 16.482729 10.177823 6.0000 15.9994
121 1 O 8 7.789910 5.678769 22.268569 6.0000 15.9994
122 1 O 8 5.298363 22.890643 17.868653 6.0000 15.9994
123 1 O 8 10.873330 11.685325 16.204016 6.0000 15.9994
124 1 O 8 2.293563 9.410472 16.562034 6.0000 15.9994
125 1 O 8 4.282847 5.725718 24.289004 6.0000 15.9994
126 1 O 8 10.468989 13.819753 21.817814 6.0000 15.9994
127 1 O 8 9.085858 3.591340 18.333073 6.0000 15.9994
128 1 O 8 16.342652 6.825427 23.751630 6.0000 15.9994
129 1 O 8 23.120239 19.209698 14.921625 6.0000 15.9994
130 1 O 8 24.076185 22.191996 22.694931 6.0000 15.9994
131 1 O 8 4.149580 4.762048 4.897066 6.0000 15.9994
132 1 O 8 11.841911 25.246413 6.982409 6.0000 15.9994
133 1 O 8 3.169839 20.644000 23.592719 6.0000 15.9994
134 1 O 8 4.991079 16.232175 0.142303 6.0000 15.9994
135 1 O 8 22.331245 8.134091 13.711397 6.0000 15.9994
136 1 O 8 12.750555 24.098608 3.433616 6.0000 15.9994
137 1 O 8 8.669332 12.177739 14.193498 6.0000 15.9994
138 1 O 8 12.244378 16.844344 7.785824 6.0000 15.9994
139 1 O 8 4.406430 1.889897 6.931315 6.0000 15.9994
140 1 O 8 24.357173 19.804520 4.157946 6.0000 15.9994
141 1 O 8 12.129989 2.306454 5.096812 6.0000 15.9994
142 1 O 8 8.427231 8.600298 0.966284 6.0000 15.9994
143 1 O 8 19.971220 9.980117 6.673195 6.0000 15.9994
144 1 O 8 1.995831 3.595858 5.577672 6.0000 15.9994
145 1 O 8 25.224880 17.808349 10.535864 6.0000 15.9994
146 1 O 8 7.386195 22.217449 13.762828 6.0000 15.9994
147 1 O 8 4.270090 11.531468 4.376207 6.0000 15.9994
148 1 O 8 23.485393 15.013825 3.936103 6.0000 15.9994
149 1 O 8 9.493046 20.011959 1.197039 6.0000 15.9994
150 1 O 8 5.214374 14.232784 19.552965 6.0000 15.9994
151 1 O 8 2.498256 24.315467 0.787505 6.0000 15.9994
152 1 O 8 10.094022 18.961416 9.676438 6.0000 15.9994
153 1 O 8 19.680318 10.242548 2.007862 6.0000 15.9994
154 1 O 8 6.703562 22.827646 6.940202 6.0000 15.9994
155 1 O 8 13.336866 22.849937 1.121737 6.0000 15.9994
156 1 O 8 8.166035 16.848578 14.200038 6.0000 15.9994
157 1 O 8 9.544705 15.842330 3.161374 6.0000 15.9994
158 1 O 8 9.757964 21.308389 10.639627 6.0000 15.9994
159 1 O 8 3.576446 0.527320 12.692743 6.0000 15.9994
160 1 O 8 16.706851 15.132694 11.576222 6.0000 15.9994
161 1 O 8 4.692968 21.881970 4.249918 6.0000 15.9994
162 1 O 8 14.610040 14.869727 2.786608 6.0000 15.9994
163 1 O 8 6.045341 13.426144 4.568981 6.0000 15.9994
164 1 O 8 7.425686 14.380029 8.846767 6.0000 15.9994
165 1 O 8 23.648782 21.841637 2.178829 6.0000 15.9994
166 1 O 8 0.314455 10.174588 12.600486 6.0000 15.9994
167 1 O 8 14.598598 0.453475 7.547235 6.0000 15.9994
168 1 O 8 10.612117 18.025203 12.242460 6.0000 15.9994
169 1 O 8 2.041090 18.648946 8.225614 6.0000 15.9994
170 1 O 8 2.383588 12.264296 11.133533 6.0000 15.9994
171 1 O 8 11.314074 18.678941 2.993889 6.0000 15.9994
172 1 O 8 2.306426 19.837137 4.483043 6.0000 15.9994
173 1 O 8 23.573039 20.236461 6.934349 6.0000 15.9994
174 1 O 8 4.166940 24.088574 7.631729 6.0000 15.9994
175 1 O 8 6.031716 21.882309 11.203299 6.0000 15.9994
176 1 O 8 23.999619 12.675991 4.823335 6.0000 15.9994
177 1 O 8 24.627646 20.054483 18.230892 6.0000 15.9994
178 1 O 8 5.297782 16.319245 7.814167 6.0000 15.9994
179 1 O 8 14.096440 1.840153 11.805565 6.0000 15.9994
180 1 O 8 3.178186 15.694675 18.458026 6.0000 15.9994
181 1 O 8 7.430968 0.919764 8.679389 6.0000 15.9994
182 1 O 8 10.815737 0.172486 12.686546 6.0000 15.9994
183 1 O 8 15.984025 12.029584 3.714594 6.0000 15.9994
184 1 O 8 19.053315 17.986621 24.387131 6.0000 15.9994
185 1 O 8 6.581294 16.681239 11.229583 6.0000 15.9994
186 1 O 8 1.856013 13.259525 19.051432 6.0000 15.9994
187 1 O 8 13.398362 17.814243 3.974532 6.0000 15.9994
188 1 O 8 2.734901 1.254170 10.165330 6.0000 15.9994
189 1 O 8 3.057799 22.137622 15.730965 6.0000 15.9994
190 1 O 8 10.208724 5.033534 12.646436 6.0000 15.9994
191 1 O 8 7.245858 19.326056 10.408595 6.0000 15.9994
192 1 O 8 13.484691 22.300133 7.757366 6.0000 15.9994
193 1 O 8 6.936143 13.503201 17.371577 6.0000 15.9994
194 1 O 8 4.775146 15.534028 21.802322 6.0000 15.9994
195 1 O 8 7.448273 20.843835 3.098319 6.0000 15.9994
196 1 O 8 14.500898 1.499305 24.955624 6.0000 15.9994
197 1 O 8 25.020019 15.570469 16.987856 6.0000 15.9994
198 1 O 8 23.955549 14.905973 22.473173 6.0000 15.9994
199 1 O 8 5.351879 14.437966 15.359489 6.0000 15.9994
200 1 O 8 13.838340 15.979346 20.877014 6.0000 15.9994
201 1 O 8 9.467251 10.951962 1.645442 6.0000 15.9994
202 1 O 8 11.338544 17.064602 18.253373 6.0000 15.9994
203 1 O 8 3.454020 17.343037 12.758045 6.0000 15.9994
204 1 O 8 22.289913 18.790150 18.356138 6.0000 15.9994
205 1 O 8 4.434021 6.906793 16.254904 6.0000 15.9994
206 1 O 8 7.242952 2.365239 14.720672 6.0000 15.9994
207 1 O 8 19.266076 17.072339 21.876570 6.0000 15.9994
208 1 O 8 1.205058 18.396847 16.851497 6.0000 15.9994
209 1 O 8 21.592936 9.642740 22.003155 6.0000 15.9994
210 1 O 8 9.299286 11.497709 20.415557 6.0000 15.9994
211 1 O 8 1.835061 14.028509 22.265646 6.0000 15.9994
212 1 O 8 5.798130 9.138929 0.056499 6.0000 15.9994
213 1 O 8 8.732576 0.701852 5.672774 6.0000 15.9994
214 1 O 8 3.200408 20.104890 12.228712 6.0000 15.9994
215 1 O 8 8.421283 20.692707 18.481486 6.0000 15.9994
216 1 O 8 10.691734 22.350955 0.712005 6.0000 15.9994
217 1 O 8 1.290137 5.866835 16.003480 6.0000 15.9994
218 1 O 8 4.946288 20.271286 16.735622 6.0000 15.9994
219 1 O 8 13.523563 24.414307 10.408717 6.0000 15.9994
220 1 O 8 10.187640 22.436356 13.110148 6.0000 15.9994
221 1 O 8 10.403422 21.132122 15.493939 6.0000 15.9994
222 1 O 8 3.294128 2.044133 24.509687 6.0000 15.9994
223 1 O 8 22.381471 20.023069 25.083983 6.0000 15.9994
224 1 O 8 12.168451 15.646243 23.061414 6.0000 15.9994
225 1 O 8 9.234955 22.977057 8.171940 6.0000 15.9994
226 1 O 8 9.389876 10.426554 17.953681 6.0000 15.9994
227 1 O 8 17.249375 14.495968 14.520994 6.0000 15.9994
228 1 O 8 12.011376 7.189239 21.557954 6.0000 15.9994
229 1 O 8 0.607160 21.572577 14.617577 6.0000 15.9994
230 1 O 8 8.899383 14.485553 19.881337 6.0000 15.9994
231 1 O 8 14.107071 18.214324 17.277434 6.0000 15.9994
232 1 O 8 11.546324 20.452043 23.830087 6.0000 15.9994
233 1 O 8 3.272179 11.918550 21.384066 6.0000 15.9994
234 1 O 8 4.032312 11.592065 24.213244 6.0000 15.9994
235 1 O 8 5.389813 18.896125 24.617784 6.0000 15.9994
236 1 O 8 7.598140 20.249283 15.537924 6.0000 15.9994
237 1 O 8 22.623631 17.485615 24.059212 6.0000 15.9994
238 1 O 8 7.441074 23.466212 4.112876 6.0000 15.9994
239 1 O 8 6.944548 14.844940 23.103439 6.0000 15.9994
240 1 O 8 20.714296 14.889037 5.990077 6.0000 15.9994
241 1 O 8 4.737826 0.554538 16.496543 6.0000 15.9994
242 1 O 8 10.303691 22.716097 18.951038 6.0000 15.9994
243 1 O 8 14.052557 18.718403 21.832840 6.0000 15.9994
244 1 O 8 8.201505 24.900690 15.776782 6.0000 15.9994
245 1 O 8 0.956258 17.034871 22.476477 6.0000 15.9994
246 1 O 8 9.272447 23.862671 23.761529 6.0000 15.9994
247 1 O 8 7.873390 17.157026 19.642154 6.0000 15.9994
248 1 O 8 1.519653 20.771560 10.273713 6.0000 15.9994
249 1 O 8 8.027564 18.971727 23.917330 6.0000 15.9994
250 1 O 8 1.204419 15.469221 13.315702 6.0000 15.9994
251 1 O 8 8.274973 20.471928 21.883352 6.0000 15.9994
252 1 O 8 10.126140 19.921669 4.898256 6.0000 15.9994
253 1 O 8 5.061135 18.446125 20.977059 6.0000 15.9994
254 1 O 8 12.908846 19.939434 19.065010 6.0000 15.9994
255 1 O 8 12.080079 22.545775 16.970226 6.0000 15.9994
256 1 O 8 6.760739 24.070951 20.092708 6.0000 15.9994
257 1 O 8 15.038956 7.069786 9.043738 6.0000 15.9994
258 1 O 8 20.304631 7.249919 6.895428 6.0000 15.9994
259 1 O 8 13.296085 12.705568 10.562507 6.0000 15.9994
260 1 O 8 24.049349 12.935264 8.796832 6.0000 15.9994
261 1 O 8 11.950972 9.730296 6.855301 6.0000 15.9994
262 1 O 8 15.116405 23.746664 4.978732 6.0000 15.9994
263 1 O 8 19.492956 2.389595 9.888772 6.0000 15.9994
264 1 O 8 24.267027 5.153224 8.042563 6.0000 15.9994
265 1 O 8 20.500150 8.223573 11.704673 6.0000 15.9994
266 1 O 8 13.106678 5.048390 -0.054501 6.0000 15.9994
267 1 O 8 19.788142 2.233815 4.451350 6.0000 15.9994
268 1 O 8 10.678151 11.317187 22.902203 6.0000 15.9994
269 1 O 8 17.168565 9.362964 2.914424 6.0000 15.9994
270 1 O 8 0.183316 1.535937 0.352746 6.0000 15.9994
271 1 O 8 16.509383 22.051570 3.518688 6.0000 15.9994
272 1 O 8 19.807092 6.783430 9.646355 6.0000 15.9994
273 1 O 8 11.516537 7.666012 14.798597 6.0000 15.9994
274 1 O 8 22.113739 3.506464 4.425403 6.0000 15.9994
275 1 O 8 16.158178 3.696217 6.239249 6.0000 15.9994
276 1 O 8 17.674731 24.317841 13.267698 6.0000 15.9994
277 1 O 8 17.949985 7.933284 0.768278 6.0000 15.9994
278 1 O 8 15.181266 4.702636 1.542949 6.0000 15.9994
279 1 O 8 20.993242 3.442871 0.144841 6.0000 15.9994
280 1 O 8 24.248971 9.640869 9.045300 6.0000 15.9994
281 1 O 8 12.145632 6.368110 3.776049 6.0000 15.9994
282 1 O 8 14.270490 8.172841 6.769747 6.0000 15.9994
283 1 O 8 24.276152 1.270634 3.092188 6.0000 15.9994
284 1 O 8 0.354041 4.120857 2.660694 6.0000 15.9994
285 1 O 8 22.702463 8.529414 3.937637 6.0000 15.9994
286 1 O 8 18.006796 8.837146 15.236535 6.0000 15.9994
287 1 O 8 11.988516 7.220097 12.019353 6.0000 15.9994
288 1 O 8 24.342919 7.336588 12.144861 6.0000 15.9994
289 1 O 8 16.327549 8.236138 5.158455 6.0000 15.9994
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891 2 H 1 10.621090 5.848571 12.623938 1.0000 1.0079
892 2 H 1 10.864932 4.347591 12.522312 1.0000 1.0079
893 2 H 1 8.155295 19.491566 10.571086 1.0000 1.0079
894 2 H 1 7.050857 19.579047 9.542834 1.0000 1.0079
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902 2 H 1 7.980258 20.394084 2.424686 1.0000 1.0079
903 2 H 1 15.168980 1.558189 25.670924 1.0000 1.0079
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906 2 H 1 25.629573 15.163823 16.375372 1.0000 1.0079
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910 2 H 1 5.528018 13.735165 14.703087 1.0000 1.0079
911 2 H 1 13.443518 15.367330 20.187058 1.0000 1.0079
912 2 H 1 13.249798 15.935335 21.649091 1.0000 1.0079
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915 2 H 1 11.191622 17.820190 18.779318 1.0000 1.0079
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921 2 H 1 4.764462 6.042631 16.096102 1.0000 1.0079
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924 2 H 1 6.348549 2.527895 14.429984 1.0000 1.0079
925 2 H 1 19.752855 16.434564 21.382517 1.0000 1.0079
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949 2 H 1 12.903700 23.760477 10.458272 1.0000 1.0079
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951 2 H 1 10.660000 23.216480 12.781954 1.0000 1.0079
952 2 H 1 10.074467 21.847776 12.372586 1.0000 1.0079
953 2 H 1 10.320053 21.618405 14.677952 1.0000 1.0079
954 2 H 1 9.539761 21.004800 15.908965 1.0000 1.0079
955 2 H 1 2.684583 1.484914 25.048898 1.0000 1.0079
956 2 H 1 3.237411 2.882283 24.945862 1.0000 1.0079
957 2 H 1 21.612619 19.505620 24.894492 1.0000 1.0079
958 2 H 1 23.053768 19.398838 24.909554 1.0000 1.0079
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960 2 H 1 12.665229 15.276869 23.785811 1.0000 1.0079
961 2 H 1 9.869482 23.005470 7.413779 1.0000 1.0079
962 2 H 1 8.376874 23.055094 7.942128 1.0000 1.0079
963 2 H 1 9.474971 10.930874 18.774445 1.0000 1.0079
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965 2 H 1 16.537996 13.890116 14.572395 1.0000 1.0079
966 2 H 1 17.858439 14.137322 15.209928 1.0000 1.0079
967 2 H 1 11.602776 7.642697 22.278403 1.0000 1.0079
968 2 H 1 12.893019 7.483007 21.475879 1.0000 1.0079
969 2 H 1 0.678122 20.887991 13.941479 1.0000 1.0079
970 2 H 1 0.723893 22.387342 14.202572 1.0000 1.0079
971 2 H 1 8.558353 15.383399 20.031760 1.0000 1.0079
972 2 H 1 9.463359 14.495101 19.124675 1.0000 1.0079
973 2 H 1 13.630755 17.429196 16.981395 1.0000 1.0079
974 2 H 1 13.491167 18.753388 17.798501 1.0000 1.0079
975 2 H 1 11.656299 21.097136 23.139820 1.0000 1.0079
976 2 H 1 10.884358 19.851987 23.571956 1.0000 1.0079
977 2 H 1 3.384393 12.237547 20.513311 1.0000 1.0079
978 2 H 1 2.953161 11.008207 21.357453 1.0000 1.0079
979 2 H 1 4.920922 11.937472 24.221912 1.0000 1.0079
980 2 H 1 3.845201 11.629773 23.290972 1.0000 1.0079
981 2 H 1 6.275299 18.774982 24.272542 1.0000 1.0079
982 2 H 1 5.467116 19.318544 25.496903 1.0000 1.0079
983 2 H 1 6.743840 20.065841 15.948958 1.0000 1.0079
984 2 H 1 7.710813 19.484369 15.016763 1.0000 1.0079
985 2 H 1 22.542204 17.397814 25.000773 1.0000 1.0079
986 2 H 1 23.529659 17.377054 23.840113 1.0000 1.0079
987 2 H 1 6.707984 23.929126 3.789873 1.0000 1.0079
988 2 H 1 7.444828 22.540374 3.755603 1.0000 1.0079
989 2 H 1 6.947183 13.904888 23.206334 1.0000 1.0079
990 2 H 1 6.298548 15.038448 22.419475 1.0000 1.0079
991 2 H 1 20.622476 15.808956 5.755411 1.0000 1.0079
992 2 H 1 20.229877 14.469589 5.306265 1.0000 1.0079
993 2 H 1 5.012868 -0.022372 15.728208 1.0000 1.0079
994 2 H 1 5.484879 1.015907 16.847075 1.0000 1.0079
995 2 H 1 9.633263 22.065816 18.727676 1.0000 1.0079
996 2 H 1 9.843344 23.523464 18.751583 1.0000 1.0079
997 2 H 1 13.869334 19.341763 21.166518 1.0000 1.0079
998 2 H 1 13.994096 17.863605 21.464182 1.0000 1.0079
999 2 H 1 7.754764 24.390260 15.186604 1.0000 1.0079
1000 2 H 1 7.802154 25.793031 15.729640 1.0000 1.0079
1001 2 H 1 1.327998 16.987501 23.346348 1.0000 1.0079
1002 2 H 1 0.330882 16.341911 22.453524 1.0000 1.0079
1003 2 H 1 9.901381 23.414940 24.289599 1.0000 1.0079
1004 2 H 1 8.777722 24.318206 24.455843 1.0000 1.0079
1005 2 H 1 7.119254 17.450404 20.061145 1.0000 1.0079
1006 2 H 1 8.559916 17.785405 19.616903 1.0000 1.0079
1007 2 H 1 1.984842 20.659132 11.099617 1.0000 1.0079
1008 2 H 1 1.645880 19.967506 9.726950 1.0000 1.0079
1009 2 H 1 8.189281 19.602802 23.171315 1.0000 1.0079
1010 2 H 1 8.443490 18.107302 23.899589 1.0000 1.0079
1011 2 H 1 1.660628 15.029545 14.074152 1.0000 1.0079
1012 2 H 1 0.347105 15.784406 13.491568 1.0000 1.0079
1013 2 H 1 7.660887 21.227126 21.824107 1.0000 1.0079
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1015 2 H 1 9.290786 20.026968 4.526829 1.0000 1.0079
1016 2 H 1 10.665355 19.808248 4.128024 1.0000 1.0079
1017 2 H 1 4.113639 18.231762 20.985208 1.0000 1.0079
1018 2 H 1 5.223480 19.057308 21.721375 1.0000 1.0079
1019 2 H 1 12.052074 19.913407 19.430574 1.0000 1.0079
1020 2 H 1 13.069429 20.838249 18.819561 1.0000 1.0079
1021 2 H 1 11.712549 21.931007 16.328878 1.0000 1.0079
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1024 2 H 1 6.887960 23.600063 20.897739 1.0000 1.0079
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1037 2 H 1 19.494446 1.764214 10.649515 1.0000 1.0079
1038 2 H 1 18.566507 2.500896 9.678115 1.0000 1.0079
1039 2 H 1 23.907732 4.758500 8.797420 1.0000 1.0079
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1080 2 H 1 0.458634 3.262884 3.033153 1.0000 1.0079
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1082 2 H 1 22.527175 7.792516 4.510054 1.0000 1.0079
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1086 2 H 1 12.132041 8.062867 11.606724 1.0000 1.0079
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1103 2 H 1 1.006356 14.643049 11.892185 1.0000 1.0079
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1108 2 H 1 15.214789 1.135467 14.710532 1.0000 1.0079
1109 2 H 1 19.743657 10.635391 10.039144 1.0000 1.0079
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1475 2 H 1 20.244123 15.022423 8.665357 1.0000 1.0079
1476 2 H 1 20.244694 13.963230 7.646761 1.0000 1.0079
1477 2 H 1 17.396563 18.816458 13.484780 1.0000 1.0079
1478 2 H 1 16.405909 20.014023 13.178414 1.0000 1.0079
1479 2 H 1 1.621268 16.337526 25.583074 1.0000 1.0079
1480 2 H 1 2.973604 16.625020 24.930182 1.0000 1.0079
1481 2 H 1 11.875317 2.155641 19.791567 1.0000 1.0079
1482 2 H 1 12.969861 1.739826 20.949174 1.0000 1.0079
1483 2 H 1 18.038939 10.152821 16.532444 1.0000 1.0079
1484 2 H 1 18.587250 10.042524 17.977935 1.0000 1.0079
1485 2 H 1 3.432792 22.643746 21.162169 1.0000 1.0079
1486 2 H 1 2.933051 22.049582 19.922882 1.0000 1.0079
1487 2 H 1 24.989447 12.711438 19.794970 1.0000 1.0079
1488 2 H 1 24.571352 11.992941 21.079448 1.0000 1.0079
1489 2 H 1 19.228293 18.687065 19.155650 1.0000 1.0079
1490 2 H 1 19.196876 20.122649 19.591336 1.0000 1.0079
1491 2 H 1 4.819447 20.174203 3.426854 1.0000 1.0079
1492 2 H 1 4.821357 18.570552 2.963555 1.0000 1.0079
1493 2 H 1 24.942914 19.234960 11.871304 1.0000 1.0079
1494 2 H 1 24.821938 20.690704 11.941896 1.0000 1.0079
1495 2 H 1 23.319524 18.925738 10.209292 1.0000 1.0079
1496 2 H 1 22.047883 19.227314 11.068259 1.0000 1.0079
1497 2 H 1 14.637149 1.168561 16.911771 1.0000 1.0079
1498 2 H 1 13.480180 0.509254 16.321166 1.0000 1.0079
1499 2 H 1 21.182631 22.885009 25.010056 1.0000 1.0079
1500 2 H 1 20.645440 22.986632 23.612500 1.0000 1.0079
1501 2 H 1 20.366120 13.250815 13.945458 1.0000 1.0079
1502 2 H 1 19.168280 14.345603 13.822769 1.0000 1.0079
1503 2 H 1 12.245228 12.833331 13.195211 1.0000 1.0079
1504 2 H 1 13.350279 12.344908 12.378932 1.0000 1.0079
1505 2 H 1 10.123122 22.855692 22.125635 1.0000 1.0079
1506 2 H 1 10.622624 22.465778 20.768601 1.0000 1.0079
1507 2 H 1 18.780506 15.874759 14.947060 1.0000 1.0079
1508 2 H 1 19.228144 17.293330 14.332102 1.0000 1.0079
1509 2 H 1 21.361690 24.711530 21.736219 1.0000 1.0079
1510 2 H 1 22.069827 23.778579 20.639935 1.0000 1.0079
1511 2 H 1 18.213254 20.072391 9.011452 1.0000 1.0079
1512 2 H 1 18.255093 21.558180 8.783983 1.0000 1.0079
1513 2 H 1 14.279346 19.347593 23.702770 1.0000 1.0079
1514 2 H 1 13.087277 20.091801 24.306040 1.0000 1.0079
1515 2 H 1 24.534746 22.878772 -0.582452 1.0000 1.0079
1516 2 H 1 24.226882 23.015889 0.837588 1.0000 1.0079
1517 2 H 1 21.905479 13.835898 16.080076 1.0000 1.0079
1518 2 H 1 21.797703 14.325836 17.600968 1.0000 1.0079
1519 2 H 1 21.955146 23.711987 14.747406 1.0000 1.0079
1520 2 H 1 22.692559 22.759155 13.788996 1.0000 1.0079
1521 2 H 1 22.048402 14.311829 2.192799 1.0000 1.0079
1522 2 H 1 21.752555 14.221548 0.656629 1.0000 1.0079
1523 2 H 1 23.805203 17.740771 14.079125 1.0000 1.0079
1524 2 H 1 23.155950 16.560571 13.211267 1.0000 1.0079
1525 2 H 1 1.346862 1.613083 16.199114 1.0000 1.0079
1526 2 H 1 2.765295 1.379443 15.795811 1.0000 1.0079
1527 2 H 1 16.456347 19.458602 15.691299 1.0000 1.0079
1528 2 H 1 15.445121 18.983768 16.705749 1.0000 1.0079
1529 2 H 1 24.509594 18.662065 21.863512 1.0000 1.0079
1530 2 H 1 23.437982 19.534725 21.222148 1.0000 1.0079
1531 2 H 1 0.399844 21.213044 19.544041 1.0000 1.0079
1532 2 H 1 0.375731 22.292733 20.697039 1.0000 1.0079
1533 2 H 1 14.667559 18.569971 10.377070 1.0000 1.0079
1534 2 H 1 15.025698 20.080948 10.888967 1.0000 1.0079
1535 2 H 1 24.007273 22.747516 16.475451 1.0000 1.0079
1536 2 H 1 24.280614 21.818570 17.624669 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-06
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 50
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: YES
PW_GRID| Cutoff [a.u.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -187 187 Points: 375
PW_GRID| Bounds 2 -187 187 Points: 375
PW_GRID| Bounds 3 -187 187 Points: 375
PW_GRID| Volume element (a.u.^3) 0.1967E-02 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 117710.7 126000 112125
PW_GRID| G-Rays 313.9 336 299
PW_GRID| Real Space Points 117710.7 126000 112125
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.1029E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 22494.9 72576 0
PW_GRID| G-Rays 104.1 336 0
PW_GRID| Real Space Points 22494.9 24192 19656
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 33.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -62 62 Points: 125
PW_GRID| Bounds 2 -62 62 Points: 125
PW_GRID| Bounds 3 -62 62 Points: 125
PW_GRID| Volume element (a.u.^3) 0.5310E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4359.7 42000 0
PW_GRID| G-Rays 34.9 336 0
PW_GRID| Real Space Points 4359.7 5000 3500
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 11.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.2779 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 833.1 23184 0
PW_GRID| G-Rays 11.6 322 0
PW_GRID| Real Space Points 833.1 1080 576
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -187 187 Points: 375
RS_GRID| Bounds 2 -187 187 Points: 375
RS_GRID| Bounds 3 -187 187 Points: 375
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 33
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 119.6 120 119
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 100.9 101 100
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.0 97 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.0 97 97
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -62 62 Points: 125
RS_GRID| Bounds 2 -62 62 Points: 125
RS_GRID| Bounds 3 -62 62 Points: 125
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.3400000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 4.5000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 12
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 7
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 1200
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 H2O-512-pos-1.xyz
MD_PAR| Velocities 1 H2O-512-vel-1.xyz
MD_PAR| Energies 1 H2O-512-1.ener
MD_PAR| Dump 1 H2O-512-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.11082853428E+09 6.18870107374E+09 6.32043219736E+09
ROT| x 0.188215662435 0.901843423320 0.388912977707
ROT| y 0.692655258893 0.158846825206 -0.703559790245
ROT| z 0.696278361535 -0.401803591244 0.594769129429
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 1536
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 0
DOF| Degrees of freedom 4608
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 305.237353
MD_VEL| COM velocity 0.0000000961 0.0000038564 -0.0000130105
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 20480
Number of independent orbital functions: 20480
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.714098 -15.577417602312
2 0.617402 -15.588004485782
3 0.168684E-01 -15.660920395497
4 0.103349E-02 -15.660976149357
5 0.112538E-04 -15.660976342212
6 0.538405E-05 -15.660976342229
7 0.529023E-09 -15.660976342234
Energy components [Hartree] Total Energy :: -15.660976342234
Band Energy :: -3.005312179261
Kinetic Energy :: 11.782554603410
Potential Energy :: -27.443530945644
Virial (-V/T) :: 2.329166455779
Core Energy :: -26.143845656268
XC Energy :: -3.154036739224
Coulomb Energy :: 13.636906053258
Total Pseudopotential Energy :: -37.961566666561
Local Pseudopotential Energy :: -39.235818631229
Nonlocal Pseudopotential Energy :: 1.274251964668
Confinement :: 0.351664068829
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.864536 -23.525227
1 1 4.000 -0.319060 -8.682062
Total Electron Density at R=0: 0.000004
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.361614E-02 -0.424474259326
2 0.454867E-03 -0.424488797133
3 0.158906E-04 -0.424489029456
4 0.539455E-08 -0.424489029737
Energy components [Hartree] Total Energy :: -0.424489029737
Band Energy :: -0.197884389322
Kinetic Energy :: 0.463980270695
Potential Energy :: -0.888469300432
Virial (-V/T) :: 1.914885947845
Core Energy :: -0.480083084940
XC Energy :: -0.245552111906
Coulomb Energy :: 0.301146167109
Total Pseudopotential Energy :: -0.962934369406
Local Pseudopotential Energy :: -0.962934369406
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188710137705
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197884 -5.384708
Total Electron Density at R=0: 0.235264
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
4096 4096.000 1.000
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ cp_fm_cholesky.F:104 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: H2O-512-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 448
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-09-07 16:25:00.449
***** ** *** *** ** PROGRAM STARTED ON cm4r15c03s07
** **** ****** PROGRAM STARTED BY di35heh
***** ** ** ** ** PROGRAM PROCESS ID 24291
**** ** ******* ** PROGRAM STARTED IN /dss/dsshome1/03/di35heh/H2O-512/pw6b
95d3/HF_34/H2O/md1
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number:
CP2K| cp2kflags: omp libint fftw3 fftw3_mkl libxc parallel scalapack xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2025-08-01 16:39:38
CP2K| Program compiled on cm4devel
CP2K| Program compiled for x86_64
CP2K| Data directory path /dss/lrzsys/sys/spack/release/24.4.0/opt/icelake/c
CP2K| Input file name H2O_512.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-512
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 448
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8480+
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527995944 527995944 527996000 527995970
MEMORY| MemFree 479239040 475566360 480590928 478137609
MEMORY| Buffers 1140 1104 1140 1123
MEMORY| Cached 5437180 5404540 13870468 8041287
MEMORY| Slab 1561748 1473916 1851824 1655757
MEMORY| SReclaimable 265236 242372 364132 296897
MEMORY| MemLikelyFree 484942596 483336412 491404468 486476917
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 15369.530104
CELL_TOP| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_TOP| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_TOP| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 15369.530104
CELL| Vector a [angstrom]: 24.863 0.000 0.000 |a| = 24.863000
CELL| Vector b [angstrom]: 0.000 24.863 0.000 |b| = 24.863000
CELL| Vector c [angstrom]: 0.000 0.000 24.863 |c| = 24.863000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 15369.530104
CELL_REF| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_REF| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_REF| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
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** ... make the atoms dance **
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** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
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DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_MGGA_XC_PW6B95:
FUNCTIONAL| [1] Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005),
FUNCTIONAL| doi: 10.1021/jp050536c
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| a1 Damping Factor: 0.4145
vdW POTENTIAL| s8 Scaling Factor: 1.2177
vdW POTENTIAL| a2 Damping Factor: 4.8593
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 300.0
QS| Multi grid cutoff [a.u.]: 1) grid level 300.0
QS| 2) grid level 100.0
QS| 3) grid level 33.3
QS| 4) grid level 11.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 40.0
QS| Interaction thresholds: eps_pgf_orb: 3.2E-08
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-17
QS| eps_rho_gspace: 1.0E-15
QS| eps_rho_rspace: 1.0E-15
QS| eps_gvg_rspace: 3.2E-08
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 3.2E-10
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 512
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 12.015955 1.228006
5.108150 1.271453
2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 8
Number of spherical basis functions: 8
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.270610 0.267404
2 1 1s 0.884930 0.707256
8.504090 -0.906597
3 1 1px 0.310400 0.330250
3 1 1py 0.310400 0.330250
3 1 1pz 0.310400 0.330250
4 1 1px 1.382560 1.756990
6.082640 3.818529
4 1 1py 1.382560 1.756990
6.082640 3.818529
4 1 1pz 1.382560 1.756990
6.082640 3.818529
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE0-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.214783
Electronic configuration (s p d ...): 2 4 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.246710 -16.655333 2.508548
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.221002 18.343705
2. Atomic kind: H Number of atoms: 1024
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 9
Number of spherical basis functions: 9
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 11.478000 -0.079256
3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 4s 11.478000 -0.246880
3.700759 0.023016
1.446884 -1.109374
0.716815 1.524652
0.247919 -0.227968
0.066918 -0.037343
0.021708 0.005696
1 4 3px 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3py 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3pz 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 5 4px 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4py 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4pz 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 2
Number of spherical basis functions: 2
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.404894
3.585030 0.334062
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 1536
- Shell sets: 1536
- Shells: 9216
- Primitive Cartesian functions: 10752
- Cartesian basis functions: 21504
- Spherical basis functions: 20480
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 4096
- Shells: 4096
- Primitive Cartesian functions: 6144
- Cartesian basis functions: 6144
- Spherical basis functions: 6144
Maximum angular momentum 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 5.286865 6.529745 6.978869 6.0000 15.9994
2 1 O 8 4.706213 4.912410 8.980763 6.0000 15.9994
3 1 O 8 3.878767 17.726590 16.685857 6.0000 15.9994
4 1 O 8 10.861090 14.127842 12.725370 6.0000 15.9994
5 1 O 8 22.448412 5.856242 5.882850 6.0000 15.9994
6 1 O 8 24.325191 1.176189 9.847841 6.0000 15.9994
7 1 O 8 2.300744 23.283060 5.971121 6.0000 15.9994
8 1 O 8 14.291984 5.760217 5.362569 6.0000 15.9994
9 1 O 8 11.811800 2.739450 13.116535 6.0000 15.9994
10 1 O 8 9.707315 11.524470 5.360725 6.0000 15.9994
11 1 O 8 2.436340 9.326104 22.041827 6.0000 15.9994
12 1 O 8 2.437958 11.382476 6.558257 6.0000 15.9994
13 1 O 8 2.989175 11.390133 1.923144 6.0000 15.9994
14 1 O 8 8.834255 3.567118 20.986454 6.0000 15.9994
15 1 O 8 16.263637 1.245004 4.771604 6.0000 15.9994
16 1 O 8 1.905384 9.361713 9.595068 6.0000 15.9994
17 1 O 8 7.132080 1.168611 12.362869 6.0000 15.9994
18 1 O 8 7.542192 4.771301 4.423329 6.0000 15.9994
19 1 O 8 4.373160 1.633539 4.403518 6.0000 15.9994
20 1 O 8 6.639182 3.276062 8.274943 6.0000 15.9994
21 1 O 8 24.822276 10.829935 1.696638 6.0000 15.9994
22 1 O 8 5.529372 4.096514 21.872918 6.0000 15.9994
23 1 O 8 6.170836 6.350069 2.110243 6.0000 15.9994
24 1 O 8 7.959517 6.968684 7.875507 6.0000 15.9994
25 1 O 8 2.196398 3.879689 9.524090 6.0000 15.9994
26 1 O 8 6.843797 15.969988 4.198898 6.0000 15.9994
27 1 O 8 8.068704 9.956944 6.887764 6.0000 15.9994
28 1 O 8 11.576994 10.813962 3.234543 6.0000 15.9994
29 1 O 8 6.957405 11.489665 2.881642 6.0000 15.9994
30 1 O 8 6.056516 12.650344 13.408002 6.0000 15.9994
31 1 O 8 5.297707 17.012147 14.546188 6.0000 15.9994
32 1 O 8 7.990013 7.596992 3.823412 6.0000 15.9994
33 1 O 8 1.976978 6.692090 7.678486 6.0000 15.9994
34 1 O 8 11.900637 1.889049 0.645005 6.0000 15.9994
35 1 O 8 23.522076 3.918022 10.308400 6.0000 15.9994
36 1 O 8 17.477264 24.771349 8.659722 6.0000 15.9994
37 1 O 8 5.733434 12.183500 8.347300 6.0000 15.9994
38 1 O 8 4.658882 24.389513 2.719439 6.0000 15.9994
39 1 O 8 11.466617 6.533918 7.970244 6.0000 15.9994
40 1 O 8 16.921077 2.884957 9.046384 6.0000 15.9994
41 1 O 8 7.343357 2.214133 3.708930 6.0000 15.9994
42 1 O 8 11.820922 2.810538 9.547677 6.0000 15.9994
43 1 O 8 10.155994 14.081250 8.901946 6.0000 15.9994
44 1 O 8 6.456907 3.618585 1.086783 6.0000 15.9994
45 1 O 8 1.171298 0.843898 5.187216 6.0000 15.9994
46 1 O 8 4.646277 10.652489 11.701139 6.0000 15.9994
47 1 O 8 8.108131 25.236133 0.826655 6.0000 15.9994
48 1 O 8 1.678556 2.527684 22.285017 6.0000 15.9994
49 1 O 8 0.622979 8.773470 4.066538 6.0000 15.9994
50 1 O 8 10.180341 2.137575 3.176699 6.0000 15.9994
51 1 O 8 8.332523 4.804296 10.251293 6.0000 15.9994
52 1 O 8 23.614242 4.009721 0.159968 6.0000 15.9994
53 1 O 8 3.147680 13.231962 8.626412 6.0000 15.9994
54 1 O 8 8.919723 11.843703 11.268555 6.0000 15.9994
55 1 O 8 10.244414 23.272661 3.075867 6.0000 15.9994
56 1 O 8 1.317786 6.153787 4.465202 6.0000 15.9994
57 1 O 8 11.965446 4.041937 7.214908 6.0000 15.9994
58 1 O 8 21.583352 1.561512 2.250079 6.0000 15.9994
59 1 O 8 10.284599 14.255783 5.520400 6.0000 15.9994
60 1 O 8 8.960285 4.489162 6.807402 6.0000 15.9994
61 1 O 8 8.070548 7.861415 10.222765 6.0000 15.9994
62 1 O 8 10.919061 11.570922 9.661449 6.0000 15.9994
63 1 O 8 6.221911 9.530391 4.981063 6.0000 15.9994
64 1 O 8 12.963018 14.959203 4.992540 6.0000 15.9994
65 1 O 8 0.763398 7.129766 20.450741 6.0000 15.9994
66 1 O 8 1.295243 11.863131 16.011471 6.0000 15.9994
67 1 O 8 23.413041 13.109267 12.386488 6.0000 15.9994
68 1 O 8 6.871684 10.272538 21.988317 6.0000 15.9994
69 1 O 8 1.699091 2.705006 19.784644 6.0000 15.9994
70 1 O 8 6.745980 4.853546 12.631733 6.0000 15.9994
71 1 O 8 6.872915 22.727340 22.564089 6.0000 15.9994
72 1 O 8 13.441540 5.451359 18.408118 6.0000 15.9994
73 1 O 8 9.651561 2.500607 -0.623980 6.0000 15.9994
74 1 O 8 8.705394 8.083299 21.341746 6.0000 15.9994
75 1 O 8 0.787260 3.958941 14.272539 6.0000 15.9994
76 1 O 8 22.110919 9.607456 19.102252 6.0000 15.9994
77 1 O 8 7.836766 14.144880 11.787019 6.0000 15.9994
78 1 O 8 8.308743 4.694284 14.775572 6.0000 15.9994
79 1 O 8 1.846817 24.032884 17.727616 6.0000 15.9994
80 1 O 8 6.130267 7.371608 18.553399 6.0000 15.9994
81 1 O 8 21.614028 23.464882 18.949551 6.0000 15.9994
82 1 O 8 8.733348 24.622186 18.459543 6.0000 15.9994
83 1 O 8 2.400196 17.819887 20.363863 6.0000 15.9994
84 1 O 8 5.391151 0.330673 0.007190 6.0000 15.9994
85 1 O 8 6.879758 10.590286 10.180198 6.0000 15.9994
86 1 O 8 2.555420 9.758826 13.838607 6.0000 15.9994
87 1 O 8 12.973283 10.804146 18.119275 6.0000 15.9994
88 1 O 8 3.607923 9.528610 18.831483 6.0000 15.9994
89 1 O 8 2.207114 23.608820 22.314828 6.0000 15.9994
90 1 O 8 8.763813 17.656716 17.057107 6.0000 15.9994
91 1 O 8 6.783314 10.651270 17.003114 6.0000 15.9994
92 1 O 8 11.480688 5.610332 16.660179 6.0000 15.9994
93 1 O 8 9.959522 7.777417 17.681829 6.0000 15.9994
94 1 O 8 5.023049 8.062236 22.308745 6.0000 15.9994
95 1 O 8 22.117065 8.640241 1.215433 6.0000 15.9994
96 1 O 8 5.977178 10.024802 19.401261 6.0000 15.9994
97 1 O 8 2.456564 14.258214 15.276769 6.0000 15.9994
98 1 O 8 5.990688 20.914262 19.567580 6.0000 15.9994
99 1 O 8 4.961575 23.597824 14.508935 6.0000 15.9994
100 1 O 8 13.069915 3.433638 15.529875 6.0000 15.9994
101 1 O 8 23.195373 14.065053 14.951755 6.0000 15.9994
102 1 O 8 5.878014 1.857398 20.447553 6.0000 15.9994
103 1 O 8 12.526280 12.125287 20.476347 6.0000 15.9994
104 1 O 8 11.296690 8.899248 24.235964 6.0000 15.9994
105 1 O 8 7.835375 5.811136 17.186481 6.0000 15.9994
106 1 O 8 4.385148 23.120477 23.541753 6.0000 15.9994
107 1 O 8 9.494711 13.946854 16.946963 6.0000 15.9994
108 1 O 8 4.393781 6.082063 20.415896 6.0000 15.9994
109 1 O 8 24.000758 3.032222 19.493658 6.0000 15.9994
110 1 O 8 24.687721 9.171139 23.399412 6.0000 15.9994
111 1 O 8 8.962751 1.100689 21.895916 6.0000 15.9994
112 1 O 8 0.845025 4.789709 11.605636 6.0000 15.9994
113 1 O 8 23.402535 6.847871 16.085369 6.0000 15.9994
114 1 O 8 10.944849 1.506928 18.522221 6.0000 15.9994
115 1 O 8 11.265937 4.594992 1.878610 6.0000 15.9994
116 1 O 8 5.597589 6.721950 11.187262 6.0000 15.9994
117 1 O 8 0.274124 5.280873 22.421578 6.0000 15.9994
118 1 O 8 4.542985 8.499858 2.191878 6.0000 15.9994
119 1 O 8 16.785459 1.425226 1.570354 6.0000 15.9994
120 1 O 8 4.120028 16.482729 10.177823 6.0000 15.9994
121 1 O 8 7.789910 5.678769 22.268569 6.0000 15.9994
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464 1 O 8 21.879259 20.414886 12.469028 6.0000 15.9994
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727 2 H 1 3.649991 5.705590 19.902131 1.0000 1.0079
728 2 H 1 4.933667 6.550420 19.786471 1.0000 1.0079
729 2 H 1 23.322473 2.881073 20.146544 1.0000 1.0079
730 2 H 1 23.654456 3.634281 18.883926 1.0000 1.0079
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732 2 H 1 24.208999 9.099490 24.191415 1.0000 1.0079
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753 2 H 1 8.201909 6.453018 21.862741 1.0000 1.0079
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755 2 H 1 5.135037 23.700758 17.424945 1.0000 1.0079
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757 2 H 1 11.809723 11.687719 16.458230 1.0000 1.0079
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760 2 H 1 1.686447 8.906136 17.151738 1.0000 1.0079
761 2 H 1 4.709621 5.982691 25.134835 1.0000 1.0079
762 2 H 1 4.810165 5.380644 23.619622 1.0000 1.0079
763 2 H 1 9.895227 13.532728 22.527938 1.0000 1.0079
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770 2 H 1 23.718621 19.653615 15.519492 1.0000 1.0079
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773 2 H 1 4.180329 5.735399 5.029139 1.0000 1.0079
774 2 H 1 5.058197 4.543529 5.142679 1.0000 1.0079
775 2 H 1 12.756826 25.332829 7.216060 1.0000 1.0079
776 2 H 1 11.340750 25.459491 7.760784 1.0000 1.0079
777 2 H 1 3.094668 20.494700 22.650262 1.0000 1.0079
778 2 H 1 3.718178 20.006103 24.018845 1.0000 1.0079
779 2 H 1 5.295223 17.087952 -0.198361 1.0000 1.0079
780 2 H 1 5.400566 15.528616 -0.362132 1.0000 1.0079
781 2 H 1 22.638882 8.945464 14.098921 1.0000 1.0079
782 2 H 1 23.026854 7.637930 13.395108 1.0000 1.0079
783 2 H 1 12.854484 25.074787 3.288760 1.0000 1.0079
784 2 H 1 11.839978 23.885620 3.554371 1.0000 1.0079
785 2 H 1 9.424645 11.984907 14.774091 1.0000 1.0079
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787 2 H 1 11.428561 17.231443 7.513758 1.0000 1.0079
788 2 H 1 12.965222 17.310512 7.453678 1.0000 1.0079
789 2 H 1 4.456529 1.016562 7.343686 1.0000 1.0079
790 2 H 1 4.995606 2.500578 7.347195 1.0000 1.0079
791 2 H 1 24.040711 19.973209 5.041463 1.0000 1.0079
792 2 H 1 24.041432 18.916006 3.970158 1.0000 1.0079
793 2 H 1 11.274594 2.263530 4.601489 1.0000 1.0079
794 2 H 1 12.101607 1.523626 5.664563 1.0000 1.0079
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796 2 H 1 8.282161 8.219088 1.795263 1.0000 1.0079
797 2 H 1 20.114376 9.039455 6.510386 1.0000 1.0079
798 2 H 1 19.659401 9.889792 7.554328 1.0000 1.0079
799 2 H 1 2.834589 3.885340 5.217234 1.0000 1.0079
800 2 H 1 2.217280 3.207216 6.427391 1.0000 1.0079
801 2 H 1 25.321622 17.766337 9.561760 1.0000 1.0079
802 2 H 1 24.689279 17.062797 10.843754 1.0000 1.0079
803 2 H 1 7.461087 21.554474 14.458031 1.0000 1.0079
804 2 H 1 8.303438 22.453065 13.386803 1.0000 1.0079
805 2 H 1 4.009440 11.379685 3.444809 1.0000 1.0079
806 2 H 1 4.778984 12.334529 4.591097 1.0000 1.0079
807 2 H 1 24.260141 14.874744 3.421436 1.0000 1.0079
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809 2 H 1 9.246714 19.539795 0.399946 1.0000 1.0079
810 2 H 1 10.086084 19.386037 1.651833 1.0000 1.0079
811 2 H 1 4.572903 14.710572 19.127577 1.0000 1.0079
812 2 H 1 5.904089 13.912778 18.948986 1.0000 1.0079
813 2 H 1 2.743533 24.230323 1.734549 1.0000 1.0079
814 2 H 1 1.615752 23.885564 0.560222 1.0000 1.0079
815 2 H 1 9.985977 18.784850 8.746410 1.0000 1.0079
816 2 H 1 10.319647 18.144581 10.173172 1.0000 1.0079
817 2 H 1 18.844615 9.750772 2.078022 1.0000 1.0079
818 2 H 1 19.697518 10.668571 1.160555 1.0000 1.0079
819 2 H 1 5.778499 23.142982 7.022248 1.0000 1.0079
820 2 H 1 7.011579 22.902452 6.057802 1.0000 1.0079
821 2 H 1 14.103777 22.583922 1.533302 1.0000 1.0079
822 2 H 1 12.929552 23.609418 1.487638 1.0000 1.0079
823 2 H 1 9.003471 16.373833 14.333322 1.0000 1.0079
824 2 H 1 8.043695 16.834932 13.273275 1.0000 1.0079
825 2 H 1 8.634577 15.965774 3.391748 1.0000 1.0079
826 2 H 1 9.846328 15.325077 3.920933 1.0000 1.0079
827 2 H 1 9.309399 21.797130 9.948990 1.0000 1.0079
828 2 H 1 10.005904 20.448665 10.289501 1.0000 1.0079
829 2 H 1 3.890247 1.370929 13.164004 1.0000 1.0079
830 2 H 1 4.142390 -0.169361 13.090700 1.0000 1.0079
831 2 H 1 16.762767 14.418743 10.934169 1.0000 1.0079
832 2 H 1 16.926973 14.756104 12.387605 1.0000 1.0079
833 2 H 1 4.530224 22.685807 3.789374 1.0000 1.0079
834 2 H 1 4.067282 21.880285 4.904402 1.0000 1.0079
835 2 H 1 13.935689 14.699796 3.461819 1.0000 1.0079
836 2 H 1 14.916022 15.765562 3.005713 1.0000 1.0079
837 2 H 1 6.398362 13.066433 3.768102 1.0000 1.0079
838 2 H 1 6.155629 14.363497 4.540259 1.0000 1.0079
839 2 H 1 6.873218 13.752827 8.476855 1.0000 1.0079
840 2 H 1 7.166431 15.162768 8.434926 1.0000 1.0079
841 2 H 1 23.125002 21.232038 1.689677 1.0000 1.0079
842 2 H 1 24.265539 21.359274 2.732019 1.0000 1.0079
843 2 H 1 0.561568 10.938085 12.127270 1.0000 1.0079
844 2 H 1 1.143925 9.977202 13.118634 1.0000 1.0079
845 2 H 1 14.459947 -0.411353 7.203743 1.0000 1.0079
846 2 H 1 15.263365 0.991358 7.079953 1.0000 1.0079
847 2 H 1 10.154409 17.691880 12.972766 1.0000 1.0079
848 2 H 1 11.434857 18.361448 12.641247 1.0000 1.0079
849 2 H 1 2.591527 17.918850 8.482793 1.0000 1.0079
850 2 H 1 2.554788 19.011497 7.515513 1.0000 1.0079
851 2 H 1 2.811870 12.576804 10.342443 1.0000 1.0079
852 2 H 1 2.903884 11.535543 11.427246 1.0000 1.0079
853 2 H 1 10.835025 17.843885 3.226090 1.0000 1.0079
854 2 H 1 12.250933 18.468962 3.300971 1.0000 1.0079
855 2 H 1 2.551987 19.915206 3.588407 1.0000 1.0079
856 2 H 1 1.330729 19.696884 4.427239 1.0000 1.0079
857 2 H 1 23.761559 19.375259 7.208998 1.0000 1.0079
858 2 H 1 22.739467 20.526862 7.358274 1.0000 1.0079
859 2 H 1 3.421869 23.904983 6.975756 1.0000 1.0079
860 2 H 1 3.790693 23.638110 8.384279 1.0000 1.0079
861 2 H 1 6.148614 21.027356 10.734200 1.0000 1.0079
862 2 H 1 6.699929 21.931491 11.913386 1.0000 1.0079
863 2 H 1 24.917981 12.576085 4.626829 1.0000 1.0079
864 2 H 1 23.781776 11.976612 5.566849 1.0000 1.0079
865 2 H 1 23.884888 19.439576 18.329178 1.0000 1.0079
866 2 H 1 25.380324 19.597301 17.769201 1.0000 1.0079
867 2 H 1 4.873121 16.385054 8.647951 1.0000 1.0079
868 2 H 1 4.842630 15.629763 7.344018 1.0000 1.0079
869 2 H 1 13.928177 0.951309 11.381199 1.0000 1.0079
870 2 H 1 14.682179 1.684249 12.580409 1.0000 1.0079
871 2 H 1 3.617714 16.228179 17.799973 1.0000 1.0079
872 2 H 1 2.775479 16.409770 18.977144 1.0000 1.0079
873 2 H 1 6.986177 1.820340 8.691925 1.0000 1.0079
874 2 H 1 7.033932 0.271516 9.246098 1.0000 1.0079
875 2 H 1 10.361364 0.133658 11.862577 1.0000 1.0079
876 2 H 1 11.276300 0.986363 12.761322 1.0000 1.0079
877 2 H 1 16.161276 12.851804 3.331011 1.0000 1.0079
878 2 H 1 15.280354 11.699190 3.185154 1.0000 1.0079
879 2 H 1 19.292235 17.767404 23.477668 1.0000 1.0079
880 2 H 1 19.645574 17.532023 25.024445 1.0000 1.0079
881 2 H 1 6.741904 17.597125 10.928791 1.0000 1.0079
882 2 H 1 5.806469 16.239690 10.831045 1.0000 1.0079
883 2 H 1 1.711942 12.873014 18.207038 1.0000 1.0079
884 2 H 1 2.266970 14.110243 18.835351 1.0000 1.0079
885 2 H 1 13.832933 18.277601 4.660751 1.0000 1.0079
886 2 H 1 13.997544 17.815680 3.188001 1.0000 1.0079
887 2 H 1 2.852217 0.487698 9.614936 1.0000 1.0079
888 2 H 1 3.021418 1.109848 11.047378 1.0000 1.0079
889 2 H 1 2.200247 22.053686 15.273411 1.0000 1.0079
890 2 H 1 2.906338 22.790367 16.422061 1.0000 1.0079
891 2 H 1 10.621090 5.848571 12.623938 1.0000 1.0079
892 2 H 1 10.864932 4.347591 12.522312 1.0000 1.0079
893 2 H 1 8.155295 19.491566 10.571086 1.0000 1.0079
894 2 H 1 7.050857 19.579047 9.542834 1.0000 1.0079
895 2 H 1 13.219714 21.907670 8.585414 1.0000 1.0079
896 2 H 1 12.741406 22.170879 7.159865 1.0000 1.0079
897 2 H 1 6.798221 12.572654 17.234958 1.0000 1.0079
898 2 H 1 7.810684 13.730911 17.337814 1.0000 1.0079
899 2 H 1 4.869303 16.427194 21.631439 1.0000 1.0079
900 2 H 1 5.004645 14.929039 21.062207 1.0000 1.0079
901 2 H 1 6.622139 20.478391 3.108880 1.0000 1.0079
902 2 H 1 7.980258 20.394084 2.424686 1.0000 1.0079
903 2 H 1 15.168980 1.558189 25.670924 1.0000 1.0079
904 2 H 1 14.477456 0.604734 24.599293 1.0000 1.0079
905 2 H 1 24.157444 15.482130 16.736421 1.0000 1.0079
906 2 H 1 25.629573 15.163823 16.375372 1.0000 1.0079
907 2 H 1 23.087966 14.768309 22.795779 1.0000 1.0079
908 2 H 1 24.417909 14.104754 22.706404 1.0000 1.0079
909 2 H 1 5.889203 14.289997 16.127766 1.0000 1.0079
910 2 H 1 5.528018 13.735165 14.703087 1.0000 1.0079
911 2 H 1 13.443518 15.367330 20.187058 1.0000 1.0079
912 2 H 1 13.249798 15.935335 21.649091 1.0000 1.0079
913 2 H 1 10.272896 10.939040 2.127883 1.0000 1.0079
914 2 H 1 9.282931 10.097980 1.242048 1.0000 1.0079
915 2 H 1 11.191622 17.820190 18.779318 1.0000 1.0079
916 2 H 1 10.505189 16.940295 17.789461 1.0000 1.0079
917 2 H 1 2.749516 16.766493 13.084428 1.0000 1.0079
918 2 H 1 4.215790 17.383861 13.390047 1.0000 1.0079
919 2 H 1 21.475821 19.116492 18.713082 1.0000 1.0079
920 2 H 1 22.109679 17.929644 18.009956 1.0000 1.0079
921 2 H 1 4.764462 6.042631 16.096102 1.0000 1.0079
922 2 H 1 3.489383 6.853167 16.313501 1.0000 1.0079
923 2 H 1 7.560671 1.825945 14.001695 1.0000 1.0079
924 2 H 1 6.348549 2.527895 14.429984 1.0000 1.0079
925 2 H 1 19.752855 16.434564 21.382517 1.0000 1.0079
926 2 H 1 18.482180 17.290445 21.448187 1.0000 1.0079
927 2 H 1 0.922566 17.483102 16.843814 1.0000 1.0079
928 2 H 1 2.148871 18.391409 16.803207 1.0000 1.0079
929 2 H 1 20.804079 10.200206 21.932244 1.0000 1.0079
930 2 H 1 21.229298 8.943884 22.478223 1.0000 1.0079
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932 2 H 1 9.825992 11.527475 21.223474 1.0000 1.0079
933 2 H 1 2.505766 14.689462 22.461928 1.0000 1.0079
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937 2 H 1 8.661788 -0.131474 5.258119 1.0000 1.0079
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940 2 H 1 3.734692 20.515032 12.859767 1.0000 1.0079
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951 2 H 1 10.660000 23.216480 12.781954 1.0000 1.0079
952 2 H 1 10.074467 21.847776 12.372586 1.0000 1.0079
953 2 H 1 10.320053 21.618405 14.677952 1.0000 1.0079
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955 2 H 1 2.684583 1.484914 25.048898 1.0000 1.0079
956 2 H 1 3.237411 2.882283 24.945862 1.0000 1.0079
957 2 H 1 21.612619 19.505620 24.894492 1.0000 1.0079
958 2 H 1 23.053768 19.398838 24.909554 1.0000 1.0079
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960 2 H 1 12.665229 15.276869 23.785811 1.0000 1.0079
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965 2 H 1 16.537996 13.890116 14.572395 1.0000 1.0079
966 2 H 1 17.858439 14.137322 15.209928 1.0000 1.0079
967 2 H 1 11.602776 7.642697 22.278403 1.0000 1.0079
968 2 H 1 12.893019 7.483007 21.475879 1.0000 1.0079
969 2 H 1 0.678122 20.887991 13.941479 1.0000 1.0079
970 2 H 1 0.723893 22.387342 14.202572 1.0000 1.0079
971 2 H 1 8.558353 15.383399 20.031760 1.0000 1.0079
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978 2 H 1 2.953161 11.008207 21.357453 1.0000 1.0079
979 2 H 1 4.920922 11.937472 24.221912 1.0000 1.0079
980 2 H 1 3.845201 11.629773 23.290972 1.0000 1.0079
981 2 H 1 6.275299 18.774982 24.272542 1.0000 1.0079
982 2 H 1 5.467116 19.318544 25.496903 1.0000 1.0079
983 2 H 1 6.743840 20.065841 15.948958 1.0000 1.0079
984 2 H 1 7.710813 19.484369 15.016763 1.0000 1.0079
985 2 H 1 22.542204 17.397814 25.000773 1.0000 1.0079
986 2 H 1 23.529659 17.377054 23.840113 1.0000 1.0079
987 2 H 1 6.707984 23.929126 3.789873 1.0000 1.0079
988 2 H 1 7.444828 22.540374 3.755603 1.0000 1.0079
989 2 H 1 6.947183 13.904888 23.206334 1.0000 1.0079
990 2 H 1 6.298548 15.038448 22.419475 1.0000 1.0079
991 2 H 1 20.622476 15.808956 5.755411 1.0000 1.0079
992 2 H 1 20.229877 14.469589 5.306265 1.0000 1.0079
993 2 H 1 5.012868 -0.022372 15.728208 1.0000 1.0079
994 2 H 1 5.484879 1.015907 16.847075 1.0000 1.0079
995 2 H 1 9.633263 22.065816 18.727676 1.0000 1.0079
996 2 H 1 9.843344 23.523464 18.751583 1.0000 1.0079
997 2 H 1 13.869334 19.341763 21.166518 1.0000 1.0079
998 2 H 1 13.994096 17.863605 21.464182 1.0000 1.0079
999 2 H 1 7.754764 24.390260 15.186604 1.0000 1.0079
1000 2 H 1 7.802154 25.793031 15.729640 1.0000 1.0079
1001 2 H 1 1.327998 16.987501 23.346348 1.0000 1.0079
1002 2 H 1 0.330882 16.341911 22.453524 1.0000 1.0079
1003 2 H 1 9.901381 23.414940 24.289599 1.0000 1.0079
1004 2 H 1 8.777722 24.318206 24.455843 1.0000 1.0079
1005 2 H 1 7.119254 17.450404 20.061145 1.0000 1.0079
1006 2 H 1 8.559916 17.785405 19.616903 1.0000 1.0079
1007 2 H 1 1.984842 20.659132 11.099617 1.0000 1.0079
1008 2 H 1 1.645880 19.967506 9.726950 1.0000 1.0079
1009 2 H 1 8.189281 19.602802 23.171315 1.0000 1.0079
1010 2 H 1 8.443490 18.107302 23.899589 1.0000 1.0079
1011 2 H 1 1.660628 15.029545 14.074152 1.0000 1.0079
1012 2 H 1 0.347105 15.784406 13.491568 1.0000 1.0079
1013 2 H 1 7.660887 21.227126 21.824107 1.0000 1.0079
1014 2 H 1 9.139530 20.910129 21.797265 1.0000 1.0079
1015 2 H 1 9.290786 20.026968 4.526829 1.0000 1.0079
1016 2 H 1 10.665355 19.808248 4.128024 1.0000 1.0079
1017 2 H 1 4.113639 18.231762 20.985208 1.0000 1.0079
1018 2 H 1 5.223480 19.057308 21.721375 1.0000 1.0079
1019 2 H 1 12.052074 19.913407 19.430574 1.0000 1.0079
1020 2 H 1 13.069429 20.838249 18.819561 1.0000 1.0079
1021 2 H 1 11.712549 21.931007 16.328878 1.0000 1.0079
1022 2 H 1 11.436423 22.539305 17.703143 1.0000 1.0079
1023 2 H 1 6.327142 24.903953 20.393192 1.0000 1.0079
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1025 2 H 1 14.736176 6.940879 9.960440 1.0000 1.0079
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1028 2 H 1 21.102262 6.841058 6.463920 1.0000 1.0079
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1038 2 H 1 18.566507 2.500896 9.678115 1.0000 1.0079
1039 2 H 1 23.907732 4.758500 8.797420 1.0000 1.0079
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1041 2 H 1 19.811797 8.681029 12.141534 1.0000 1.0079
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1078 2 H 1 24.906701 0.884505 3.652303 1.0000 1.0079
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1080 2 H 1 0.458634 3.262884 3.033153 1.0000 1.0079
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1082 2 H 1 22.527175 7.792516 4.510054 1.0000 1.0079
1083 2 H 1 18.634106 8.154516 15.362169 1.0000 1.0079
1084 2 H 1 18.141000 9.157369 14.393415 1.0000 1.0079
1085 2 H 1 12.721234 6.685051 11.733487 1.0000 1.0079
1086 2 H 1 12.132041 8.062867 11.606724 1.0000 1.0079
1087 2 H 1 25.001287 6.713210 11.856332 1.0000 1.0079
1088 2 H 1 24.790095 8.196136 12.096675 1.0000 1.0079
1089 2 H 1 15.503358 8.299957 5.663196 1.0000 1.0079
1090 2 H 1 16.852326 7.640299 5.617573 1.0000 1.0079
1091 2 H 1 19.989243 22.733937 2.844365 1.0000 1.0079
1092 2 H 1 19.204563 24.018422 2.900417 1.0000 1.0079
1093 2 H 1 14.680961 1.983088 3.920823 1.0000 1.0079
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1096 2 H 1 22.826403 7.043440 10.275778 1.0000 1.0079
1097 2 H 1 11.103516 7.750549 4.598808 1.0000 1.0079
1098 2 H 1 10.885540 9.121650 3.971132 1.0000 1.0079
1099 2 H 1 18.894802 24.654213 10.336567 1.0000 1.0079
1100 2 H 1 18.693240 24.555075 11.890485 1.0000 1.0079
1101 2 H 1 2.319472 15.576709 6.679039 1.0000 1.0079
1102 2 H 1 2.678949 14.319928 5.793229 1.0000 1.0079
1103 2 H 1 1.006356 14.643049 11.892185 1.0000 1.0079
1104 2 H 1 1.255749 13.462924 11.046347 1.0000 1.0079
1105 2 H 1 23.281419 10.839540 11.604106 1.0000 1.0079
1106 2 H 1 22.202257 11.612174 10.868078 1.0000 1.0079
1107 2 H 1 15.908167 2.370874 14.312375 1.0000 1.0079
1108 2 H 1 15.214789 1.135467 14.710532 1.0000 1.0079
1109 2 H 1 19.743657 10.635391 10.039144 1.0000 1.0079
1110 2 H 1 20.392019 9.374268 9.566790 1.0000 1.0079
1111 2 H 1 17.004377 6.455260 3.866285 1.0000 1.0079
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1114 2 H 1 14.177979 4.906276 11.114867 1.0000 1.0079
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1116 2 H 1 14.563168 9.011951 13.106395 1.0000 1.0079
1117 2 H 1 18.009030 10.632615 12.623004 1.0000 1.0079
1118 2 H 1 19.465121 10.866976 13.102994 1.0000 1.0079
1119 2 H 1 14.619325 2.614707 23.676484 1.0000 1.0079
1120 2 H 1 14.408028 3.480706 22.470311 1.0000 1.0079
1121 2 H 1 12.329885 11.531136 23.888126 1.0000 1.0079
1122 2 H 1 13.749424 11.353152 23.638994 1.0000 1.0079
1123 2 H 1 20.112786 20.608857 2.907758 1.0000 1.0079
1124 2 H 1 19.464737 20.856047 1.477477 1.0000 1.0079
1125 2 H 1 3.765005 7.669624 11.586060 1.0000 1.0079
1126 2 H 1 2.775842 8.664121 10.901646 1.0000 1.0079
1127 2 H 1 17.348673 3.986231 3.479772 1.0000 1.0079
1128 2 H 1 18.516272 4.370789 2.655982 1.0000 1.0079
1129 2 H 1 13.379830 9.212587 10.185706 1.0000 1.0079
1130 2 H 1 12.057247 10.046937 10.047350 1.0000 1.0079
1131 2 H 1 22.376448 5.671402 22.057175 1.0000 1.0079
1132 2 H 1 22.799135 6.679190 21.115788 1.0000 1.0079
1133 2 H 1 21.023103 2.069061 8.247313 1.0000 1.0079
1134 2 H 1 20.530250 1.759707 6.814783 1.0000 1.0079
1135 2 H 1 13.825088 10.881161 0.979975 1.0000 1.0079
1136 2 H 1 13.576118 9.563445 1.701821 1.0000 1.0079
1137 2 H 1 20.132436 4.083859 13.682660 1.0000 1.0079
1138 2 H 1 20.574032 5.255075 12.854627 1.0000 1.0079
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1141 2 H 1 2.819452 8.024383 6.852234 1.0000 1.0079
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1145 2 H 1 22.224656 4.103670 14.568471 1.0000 1.0079
1146 2 H 1 22.316553 2.613967 15.092033 1.0000 1.0079
1147 2 H 1 1.394217 15.310982 9.510229 1.0000 1.0079
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1151 2 H 1 23.581617 11.021732 7.502240 1.0000 1.0079
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1156 2 H 1 19.092906 4.177022 21.713401 1.0000 1.0079
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1162 2 H 1 16.607827 3.415743 16.344080 1.0000 1.0079
1163 2 H 1 14.210880 2.315431 18.941226 1.0000 1.0079
1164 2 H 1 14.748521 3.621679 18.366935 1.0000 1.0079
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1167 2 H 1 24.723446 7.810151 18.905991 1.0000 1.0079
1168 2 H 1 24.170998 7.897228 17.387693 1.0000 1.0079
1169 2 H 1 22.361488 0.281187 23.698321 1.0000 1.0079
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1171 2 H 1 3.674503 4.344913 17.322420 1.0000 1.0079
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1175 2 H 1 14.831824 11.072313 17.734101 1.0000 1.0079
1176 2 H 1 16.356686 11.051804 17.482360 1.0000 1.0079
1177 2 H 1 15.442355 8.948731 9.538713 1.0000 1.0079
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1179 2 H 1 0.905942 24.815647 13.967728 1.0000 1.0079
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1189 2 H 1 19.642272 22.724204 16.849299 1.0000 1.0079
1190 2 H 1 18.162792 22.689929 16.908060 1.0000 1.0079
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1198 2 H 1 22.893732 10.821206 22.736726 1.0000 1.0079
1199 2 H 1 23.980760 0.271710 21.171434 1.0000 1.0079
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1304 2 H 1 13.821369 18.099006 12.343861 1.0000 1.0079
1305 2 H 1 15.520709 22.146678 7.523112 1.0000 1.0079
1306 2 H 1 16.882530 21.748903 6.865182 1.0000 1.0079
1307 2 H 1 16.261081 11.864992 21.771350 1.0000 1.0079
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1309 2 H 1 10.336823 18.911348 6.376916 1.0000 1.0079
1310 2 H 1 9.107885 18.036300 6.583953 1.0000 1.0079
1311 2 H 1 19.370242 18.074078 6.498274 1.0000 1.0079
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1313 2 H 1 15.408093 11.742411 15.093748 1.0000 1.0079
1314 2 H 1 14.598594 12.603434 14.203615 1.0000 1.0079
1315 2 H 1 18.427992 11.028940 6.575484 1.0000 1.0079
1316 2 H 1 17.473972 11.174420 5.364426 1.0000 1.0079
1317 2 H 1 13.802035 13.659924 6.063026 1.0000 1.0079
1318 2 H 1 14.479472 12.419329 5.424047 1.0000 1.0079
1319 2 H 1 16.834948 13.197572 6.582490 1.0000 1.0079
1320 2 H 1 17.951154 13.918923 5.923867 1.0000 1.0079
1321 2 H 1 16.028201 15.258455 20.717131 1.0000 1.0079
1322 2 H 1 16.705551 14.845095 19.441304 1.0000 1.0079
1323 2 H 1 13.960792 14.649923 0.919043 1.0000 1.0079
1324 2 H 1 13.562589 13.335100 0.237234 1.0000 1.0079
1325 2 H 1 21.841249 17.616353 5.258693 1.0000 1.0079
1326 2 H 1 22.663459 16.500282 4.454217 1.0000 1.0079
1327 2 H 1 20.595858 5.352418 9.968827 1.0000 1.0079
1328 2 H 1 20.399584 3.869261 10.148968 1.0000 1.0079
1329 2 H 1 14.098849 15.297207 8.059675 1.0000 1.0079
1330 2 H 1 15.407588 14.921029 8.872909 1.0000 1.0079
1331 2 H 1 17.896525 19.513050 6.110425 1.0000 1.0079
1332 2 H 1 17.396295 18.373413 5.292757 1.0000 1.0079
1333 2 H 1 18.519191 19.973987 24.323011 1.0000 1.0079
1334 2 H 1 19.052310 21.172242 23.579693 1.0000 1.0079
1335 2 H 1 6.833213 17.405210 6.869286 1.0000 1.0079
1336 2 H 1 6.885939 18.585592 6.027015 1.0000 1.0079
1337 2 H 1 1.008265 19.852450 -0.647520 1.0000 1.0079
1338 2 H 1 1.010002 18.730536 0.334131 1.0000 1.0079
1339 2 H 1 16.841191 6.353986 13.020453 1.0000 1.0079
1340 2 H 1 15.952425 7.540639 12.840972 1.0000 1.0079
1341 2 H 1 13.814482 23.611496 13.584063 1.0000 1.0079
1342 2 H 1 14.652224 22.821875 14.569828 1.0000 1.0079
1343 2 H 1 14.398787 16.398928 10.146077 1.0000 1.0079
1344 2 H 1 15.008662 16.732776 11.573169 1.0000 1.0079
1345 2 H 1 10.805182 22.198145 5.283793 1.0000 1.0079
1346 2 H 1 11.359503 23.502149 5.991056 1.0000 1.0079
1347 2 H 1 20.995865 12.135939 19.257174 1.0000 1.0079
1348 2 H 1 22.390526 12.304035 20.184071 1.0000 1.0079
1349 2 H 1 16.093825 17.410214 23.402669 1.0000 1.0079
1350 2 H 1 17.291087 17.557775 24.346140 1.0000 1.0079
1351 2 H 1 1.343609 14.745930 2.336068 1.0000 1.0079
1352 2 H 1 2.251709 13.742483 3.054739 1.0000 1.0079
1353 2 H 1 16.239140 19.259394 9.221424 1.0000 1.0079
1354 2 H 1 16.964846 18.398298 8.091101 1.0000 1.0079
1355 2 H 1 17.433636 17.543200 2.870710 1.0000 1.0079
1356 2 H 1 16.646130 18.834971 3.062450 1.0000 1.0079
1357 2 H 1 20.537585 19.398166 5.205036 1.0000 1.0079
1358 2 H 1 21.631979 20.338788 4.928507 1.0000 1.0079
1359 2 H 1 4.345501 17.741305 5.970966 1.0000 1.0079
1360 2 H 1 3.580507 18.877990 5.433911 1.0000 1.0079
1361 2 H 1 17.402709 12.234724 0.983964 1.0000 1.0079
1362 2 H 1 16.934667 12.303625 -0.421133 1.0000 1.0079
1363 2 H 1 16.321010 12.082952 13.095299 1.0000 1.0079
1364 2 H 1 16.525062 11.718908 11.542569 1.0000 1.0079
1365 2 H 1 21.633414 23.904024 3.520876 1.0000 1.0079
1366 2 H 1 22.910812 23.073715 3.379533 1.0000 1.0079
1367 2 H 1 15.715410 16.427609 5.090626 1.0000 1.0079
1368 2 H 1 16.214211 15.352595 6.055343 1.0000 1.0079
1369 2 H 1 9.146273 0.437581 9.240594 1.0000 1.0079
1370 2 H 1 10.282408 -0.584102 9.389957 1.0000 1.0079
1371 2 H 1 13.856137 4.113319 9.171618 1.0000 1.0079
1372 2 H 1 14.000829 3.041525 10.307704 1.0000 1.0079
1373 2 H 1 10.063270 17.566420 22.459754 1.0000 1.0079
1374 2 H 1 11.597683 17.632619 22.490701 1.0000 1.0079
1375 2 H 1 9.675874 16.097494 24.014615 1.0000 1.0079
1376 2 H 1 8.234100 15.989108 23.579431 1.0000 1.0079
1377 2 H 1 17.850400 21.762483 4.869807 1.0000 1.0079
1378 2 H 1 18.983192 22.070846 5.854998 1.0000 1.0079
1379 2 H 1 17.428820 14.386930 22.870522 1.0000 1.0079
1380 2 H 1 16.911929 15.431720 23.992314 1.0000 1.0079
1381 2 H 1 2.590823 22.181781 10.050845 1.0000 1.0079
1382 2 H 1 4.031342 22.424737 10.530915 1.0000 1.0079
1383 2 H 1 16.617183 17.626259 20.008547 1.0000 1.0079
1384 2 H 1 16.579764 18.872517 20.831231 1.0000 1.0079
1385 2 H 1 10.661853 19.153609 15.045223 1.0000 1.0079
1386 2 H 1 11.701670 18.283842 15.715694 1.0000 1.0079
1387 2 H 1 0.091020 21.265746 7.516250 1.0000 1.0079
1388 2 H 1 0.916270 22.237771 8.314274 1.0000 1.0079
1389 2 H 1 18.500898 13.929353 0.178690 1.0000 1.0079
1390 2 H 1 19.620711 13.008285 0.593767 1.0000 1.0079
1391 2 H 1 19.045691 1.320093 23.350235 1.0000 1.0079
1392 2 H 1 19.680683 0.160818 24.119828 1.0000 1.0079
1393 2 H 1 19.791591 17.254290 9.567562 1.0000 1.0079
1394 2 H 1 21.299144 17.450211 9.683557 1.0000 1.0079
1395 2 H 1 15.193312 17.789207 1.009065 1.0000 1.0079
1396 2 H 1 13.990176 18.676137 0.893227 1.0000 1.0079
1397 2 H 1 21.633576 17.633873 2.781772 1.0000 1.0079
1398 2 H 1 21.635989 16.478768 1.769163 1.0000 1.0079
1399 2 H 1 15.072575 17.823569 6.954307 1.0000 1.0079
1400 2 H 1 14.422414 19.011693 7.606781 1.0000 1.0079
1401 2 H 1 22.147689 15.345127 7.009634 1.0000 1.0079
1402 2 H 1 23.504369 14.617318 7.300632 1.0000 1.0079
1403 2 H 1 24.377693 1.825628 8.108747 1.0000 1.0079
1404 2 H 1 23.189368 1.953332 7.185236 1.0000 1.0079
1405 2 H 1 19.550935 16.780319 2.122767 1.0000 1.0079
1406 2 H 1 18.676051 15.586406 1.532529 1.0000 1.0079
1407 2 H 1 19.455256 -0.154581 6.256524 1.0000 1.0079
1408 2 H 1 18.584835 0.685766 7.174164 1.0000 1.0079
1409 2 H 1 6.834356 11.617102 23.099169 1.0000 1.0079
1410 2 H 1 7.539689 12.383037 24.226884 1.0000 1.0079
1411 2 H 1 17.170645 16.151557 17.730781 1.0000 1.0079
1412 2 H 1 17.787041 14.735626 17.639315 1.0000 1.0079
1413 2 H 1 20.626950 21.044163 21.883481 1.0000 1.0079
1414 2 H 1 19.312167 21.827963 21.448407 1.0000 1.0079
1415 2 H 1 20.729086 18.643661 21.619135 1.0000 1.0079
1416 2 H 1 21.767487 18.835600 22.740096 1.0000 1.0079
1417 2 H 1 10.616057 14.918304 14.171530 1.0000 1.0079
1418 2 H 1 11.092587 16.085229 15.047220 1.0000 1.0079
1419 2 H 1 17.127279 21.515132 11.641950 1.0000 1.0079
1420 2 H 1 15.942447 22.178529 12.193105 1.0000 1.0079
1421 2 H 1 22.186216 4.713650 18.196193 1.0000 1.0079
1422 2 H 1 22.895332 4.122381 16.885918 1.0000 1.0079
1423 2 H 1 2.003921 8.663824 0.670290 1.0000 1.0079
1424 2 H 1 1.563168 7.228065 0.996308 1.0000 1.0079
1425 2 H 1 18.831839 12.547116 16.487317 1.0000 1.0079
1426 2 H 1 19.834790 13.623264 16.658536 1.0000 1.0079
1427 2 H 1 5.950107 23.219809 10.617637 1.0000 1.0079
1428 2 H 1 5.042584 24.509140 10.487450 1.0000 1.0079
1429 2 H 1 11.721919 21.135663 10.314899 1.0000 1.0079
1430 2 H 1 13.149167 21.256008 10.816732 1.0000 1.0079
1431 2 H 1 13.814458 22.590758 16.877164 1.0000 1.0079
1432 2 H 1 14.773845 23.680494 16.632078 1.0000 1.0079
1433 2 H 1 20.312776 1.198684 18.684960 1.0000 1.0079
1434 2 H 1 21.744080 1.676521 19.072542 1.0000 1.0079
1435 2 H 1 20.119156 10.811585 3.688679 1.0000 1.0079
1436 2 H 1 20.235923 10.829506 5.267261 1.0000 1.0079
1437 2 H 1 -0.964793 14.771882 1.095379 1.0000 1.0079
1438 2 H 1 0.227334 14.021567 0.411958 1.0000 1.0079
1439 2 H 1 22.670714 20.844563 12.274731 1.0000 1.0079
1440 2 H 1 21.145689 20.977394 12.364136 1.0000 1.0079
1441 2 H 1 9.700286 20.010976 19.563141 1.0000 1.0079
1442 2 H 1 10.481620 19.217866 20.561139 1.0000 1.0079
1443 2 H 1 23.687429 14.873152 10.331344 1.0000 1.0079
1444 2 H 1 22.857262 15.463608 9.163693 1.0000 1.0079
1445 2 H 1 13.099945 15.288268 16.102735 1.0000 1.0079
1446 2 H 1 13.582547 16.336770 15.102220 1.0000 1.0079
1447 2 H 1 12.016811 15.236296 18.569738 1.0000 1.0079
1448 2 H 1 13.200808 14.235326 18.179403 1.0000 1.0079
1449 2 H 1 19.910566 22.609293 11.697335 1.0000 1.0079
1450 2 H 1 19.091263 21.354182 11.082415 1.0000 1.0079
1451 2 H 1 17.571132 17.756001 10.214916 1.0000 1.0079
1452 2 H 1 17.698095 16.431771 11.022205 1.0000 1.0079
1453 2 H 1 21.028956 15.382753 12.788351 1.0000 1.0079
1454 2 H 1 21.928389 15.747589 11.465305 1.0000 1.0079
1455 2 H 1 18.775508 17.593967 16.672333 1.0000 1.0079
1456 2 H 1 17.703164 18.495510 17.250756 1.0000 1.0079
1457 2 H 1 15.882755 16.154026 14.799675 1.0000 1.0079
1458 2 H 1 15.535713 17.478641 14.307395 1.0000 1.0079
1459 2 H 1 20.967318 20.527856 16.490413 1.0000 1.0079
1460 2 H 1 21.222889 21.844503 15.613996 1.0000 1.0079
1461 2 H 1 25.388619 17.750207 7.545919 1.0000 1.0079
1462 2 H 1 23.994773 16.958525 7.478688 1.0000 1.0079
1463 2 H 1 21.161126 16.473153 15.881731 1.0000 1.0079
1464 2 H 1 22.412782 17.431239 15.796427 1.0000 1.0079
1465 2 H 1 19.820060 19.183991 12.776905 1.0000 1.0079
1466 2 H 1 18.825705 18.119190 12.004037 1.0000 1.0079
1467 2 H 1 21.383827 23.377889 6.351161 1.0000 1.0079
1468 2 H 1 20.451535 23.093251 5.192593 1.0000 1.0079
1469 2 H 1 14.123000 23.316044 24.389798 1.0000 1.0079
1470 2 H 1 15.221546 23.667173 23.343381 1.0000 1.0079
1471 2 H 1 24.438068 14.925425 19.127682 1.0000 1.0079
1472 2 H 1 23.996046 15.045113 20.639134 1.0000 1.0079
1473 2 H 1 16.567131 20.715612 17.956526 1.0000 1.0079
1474 2 H 1 15.902578 22.045909 17.727437 1.0000 1.0079
1475 2 H 1 20.244123 15.022423 8.665357 1.0000 1.0079
1476 2 H 1 20.244694 13.963230 7.646761 1.0000 1.0079
1477 2 H 1 17.396563 18.816458 13.484780 1.0000 1.0079
1478 2 H 1 16.405909 20.014023 13.178414 1.0000 1.0079
1479 2 H 1 1.621268 16.337526 25.583074 1.0000 1.0079
1480 2 H 1 2.973604 16.625020 24.930182 1.0000 1.0079
1481 2 H 1 11.875317 2.155641 19.791567 1.0000 1.0079
1482 2 H 1 12.969861 1.739826 20.949174 1.0000 1.0079
1483 2 H 1 18.038939 10.152821 16.532444 1.0000 1.0079
1484 2 H 1 18.587250 10.042524 17.977935 1.0000 1.0079
1485 2 H 1 3.432792 22.643746 21.162169 1.0000 1.0079
1486 2 H 1 2.933051 22.049582 19.922882 1.0000 1.0079
1487 2 H 1 24.989447 12.711438 19.794970 1.0000 1.0079
1488 2 H 1 24.571352 11.992941 21.079448 1.0000 1.0079
1489 2 H 1 19.228293 18.687065 19.155650 1.0000 1.0079
1490 2 H 1 19.196876 20.122649 19.591336 1.0000 1.0079
1491 2 H 1 4.819447 20.174203 3.426854 1.0000 1.0079
1492 2 H 1 4.821357 18.570552 2.963555 1.0000 1.0079
1493 2 H 1 24.942914 19.234960 11.871304 1.0000 1.0079
1494 2 H 1 24.821938 20.690704 11.941896 1.0000 1.0079
1495 2 H 1 23.319524 18.925738 10.209292 1.0000 1.0079
1496 2 H 1 22.047883 19.227314 11.068259 1.0000 1.0079
1497 2 H 1 14.637149 1.168561 16.911771 1.0000 1.0079
1498 2 H 1 13.480180 0.509254 16.321166 1.0000 1.0079
1499 2 H 1 21.182631 22.885009 25.010056 1.0000 1.0079
1500 2 H 1 20.645440 22.986632 23.612500 1.0000 1.0079
1501 2 H 1 20.366120 13.250815 13.945458 1.0000 1.0079
1502 2 H 1 19.168280 14.345603 13.822769 1.0000 1.0079
1503 2 H 1 12.245228 12.833331 13.195211 1.0000 1.0079
1504 2 H 1 13.350279 12.344908 12.378932 1.0000 1.0079
1505 2 H 1 10.123122 22.855692 22.125635 1.0000 1.0079
1506 2 H 1 10.622624 22.465778 20.768601 1.0000 1.0079
1507 2 H 1 18.780506 15.874759 14.947060 1.0000 1.0079
1508 2 H 1 19.228144 17.293330 14.332102 1.0000 1.0079
1509 2 H 1 21.361690 24.711530 21.736219 1.0000 1.0079
1510 2 H 1 22.069827 23.778579 20.639935 1.0000 1.0079
1511 2 H 1 18.213254 20.072391 9.011452 1.0000 1.0079
1512 2 H 1 18.255093 21.558180 8.783983 1.0000 1.0079
1513 2 H 1 14.279346 19.347593 23.702770 1.0000 1.0079
1514 2 H 1 13.087277 20.091801 24.306040 1.0000 1.0079
1515 2 H 1 24.534746 22.878772 -0.582452 1.0000 1.0079
1516 2 H 1 24.226882 23.015889 0.837588 1.0000 1.0079
1517 2 H 1 21.905479 13.835898 16.080076 1.0000 1.0079
1518 2 H 1 21.797703 14.325836 17.600968 1.0000 1.0079
1519 2 H 1 21.955146 23.711987 14.747406 1.0000 1.0079
1520 2 H 1 22.692559 22.759155 13.788996 1.0000 1.0079
1521 2 H 1 22.048402 14.311829 2.192799 1.0000 1.0079
1522 2 H 1 21.752555 14.221548 0.656629 1.0000 1.0079
1523 2 H 1 23.805203 17.740771 14.079125 1.0000 1.0079
1524 2 H 1 23.155950 16.560571 13.211267 1.0000 1.0079
1525 2 H 1 1.346862 1.613083 16.199114 1.0000 1.0079
1526 2 H 1 2.765295 1.379443 15.795811 1.0000 1.0079
1527 2 H 1 16.456347 19.458602 15.691299 1.0000 1.0079
1528 2 H 1 15.445121 18.983768 16.705749 1.0000 1.0079
1529 2 H 1 24.509594 18.662065 21.863512 1.0000 1.0079
1530 2 H 1 23.437982 19.534725 21.222148 1.0000 1.0079
1531 2 H 1 0.399844 21.213044 19.544041 1.0000 1.0079
1532 2 H 1 0.375731 22.292733 20.697039 1.0000 1.0079
1533 2 H 1 14.667559 18.569971 10.377070 1.0000 1.0079
1534 2 H 1 15.025698 20.080948 10.888967 1.0000 1.0079
1535 2 H 1 24.007273 22.747516 16.475451 1.0000 1.0079
1536 2 H 1 24.280614 21.818570 17.624669 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-06
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 50
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: YES
PW_GRID| Cutoff [a.u.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -187 187 Points: 375
PW_GRID| Bounds 2 -187 187 Points: 375
PW_GRID| Bounds 3 -187 187 Points: 375
PW_GRID| Volume element (a.u.^3) 0.1967E-02 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 117710.7 126000 112125
PW_GRID| G-Rays 313.9 336 299
PW_GRID| Real Space Points 117710.7 126000 112125
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.1029E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 22494.9 72576 0
PW_GRID| G-Rays 104.1 336 0
PW_GRID| Real Space Points 22494.9 24192 19656
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 33.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -62 62 Points: 125
PW_GRID| Bounds 2 -62 62 Points: 125
PW_GRID| Bounds 3 -62 62 Points: 125
PW_GRID| Volume element (a.u.^3) 0.5310E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4359.7 42000 0
PW_GRID| G-Rays 34.9 336 0
PW_GRID| Real Space Points 4359.7 5000 3500
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 11.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.2779 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 833.1 23184 0
PW_GRID| G-Rays 11.6 322 0
PW_GRID| Real Space Points 833.1 1080 576
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -187 187 Points: 375
RS_GRID| Bounds 2 -187 187 Points: 375
RS_GRID| Bounds 3 -187 187 Points: 375
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 33
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 119.6 120 119
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 100.9 101 100
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.0 97 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.0 97 97
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -62 62 Points: 125
RS_GRID| Bounds 2 -62 62 Points: 125
RS_GRID| Bounds 3 -62 62 Points: 125
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.3400000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 4.5000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 12
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 7
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 1200
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 H2O-512-pos-1.xyz
MD_PAR| Velocities 1 H2O-512-vel-1.xyz
MD_PAR| Energies 1 H2O-512-1.ener
MD_PAR| Dump 1 H2O-512-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.11082853428E+09 6.18870107374E+09 6.32043219736E+09
ROT| x 0.188215662435 0.901843423320 0.388912977707
ROT| y 0.692655258893 0.158846825206 -0.703559790245
ROT| z 0.696278361535 -0.401803591244 0.594769129429
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 1536
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 0
DOF| Degrees of freedom 4608
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 305.237353
MD_VEL| COM velocity 0.0000000961 0.0000038564 -0.0000130105
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 20480
Number of independent orbital functions: 20480
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.714098 -15.577417602312
2 0.617402 -15.588004485782
3 0.168684E-01 -15.660920395497
4 0.103349E-02 -15.660976149357
5 0.112538E-04 -15.660976342212
6 0.538405E-05 -15.660976342229
7 0.529023E-09 -15.660976342234
Energy components [Hartree] Total Energy :: -15.660976342234
Band Energy :: -3.005312179261
Kinetic Energy :: 11.782554603410
Potential Energy :: -27.443530945644
Virial (-V/T) :: 2.329166455779
Core Energy :: -26.143845656268
XC Energy :: -3.154036739224
Coulomb Energy :: 13.636906053258
Total Pseudopotential Energy :: -37.961566666561
Local Pseudopotential Energy :: -39.235818631229
Nonlocal Pseudopotential Energy :: 1.274251964668
Confinement :: 0.351664068829
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.864536 -23.525227
1 1 4.000 -0.319060 -8.682062
Total Electron Density at R=0: 0.000004
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.361614E-02 -0.424474259326
2 0.454867E-03 -0.424488797133
3 0.158906E-04 -0.424489029456
4 0.539455E-08 -0.424489029737
Energy components [Hartree] Total Energy :: -0.424489029737
Band Energy :: -0.197884389322
Kinetic Energy :: 0.463980270695
Potential Energy :: -0.888469300432
Virial (-V/T) :: 1.914885947845
Core Energy :: -0.480083084940
XC Energy :: -0.245552111906
Coulomb Energy :: 0.301146167109
Total Pseudopotential Energy :: -0.962934369406
Local Pseudopotential Energy :: -0.962934369406
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188710137705
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197884 -5.384708
Total Electron Density at R=0: 0.235264
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
4096 4096.000 1.000
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ cp_fm_cholesky.F:104 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: H2O-512-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 448
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-09-07 16:57:55.675
***** ** *** *** ** PROGRAM STARTED ON cm4r13c02s01
** **** ****** PROGRAM STARTED BY di35heh
***** ** ** ** ** PROGRAM PROCESS ID 79388
**** ** ******* ** PROGRAM STARTED IN /dss/dsshome1/03/di35heh/H2O-512/pw6b
95d3/HF_34/H2O/md1
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number:
CP2K| cp2kflags: omp libint fftw3 fftw3_mkl libxc parallel scalapack xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2025-08-01 16:39:38
CP2K| Program compiled on cm4devel
CP2K| Program compiled for x86_64
CP2K| Data directory path /dss/lrzsys/sys/spack/release/24.4.0/opt/icelake/c
CP2K| Input file name H2O_512.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-512
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 448
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8480+
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527995972 527995924 527996000 527995963
MEMORY| MemFree 475020344 468464316 476638500 473213743
MEMORY| Buffers 1136 1108 1168 1131
MEMORY| Cached 10313804 8228784 17959900 12716039
MEMORY| Slab 1580456 1524316 1885148 1711202
MEMORY| SReclaimable 292840 257800 371200 314077
MEMORY| MemLikelyFree 485628124 483161780 491108036 486244990
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 15369.530104
CELL_TOP| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_TOP| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_TOP| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 15369.530104
CELL| Vector a [angstrom]: 24.863 0.000 0.000 |a| = 24.863000
CELL| Vector b [angstrom]: 0.000 24.863 0.000 |b| = 24.863000
CELL| Vector c [angstrom]: 0.000 0.000 24.863 |c| = 24.863000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 15369.530104
CELL_REF| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_REF| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_REF| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_MGGA_XC_PW6B95:
FUNCTIONAL| [1] Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005),
FUNCTIONAL| doi: 10.1021/jp050536c
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| a1 Damping Factor: 0.4145
vdW POTENTIAL| s8 Scaling Factor: 1.2177
vdW POTENTIAL| a2 Damping Factor: 4.8593
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 300.0
QS| Multi grid cutoff [a.u.]: 1) grid level 300.0
QS| 2) grid level 100.0
QS| 3) grid level 33.3
QS| 4) grid level 11.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 40.0
QS| Interaction thresholds: eps_pgf_orb: 3.2E-08
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-17
QS| eps_rho_gspace: 1.0E-15
QS| eps_rho_rspace: 1.0E-15
QS| eps_gvg_rspace: 3.2E-08
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 3.2E-10
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 512
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 12.015955 1.228006
5.108150 1.271453
2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 8
Number of spherical basis functions: 8
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.270610 0.267404
2 1 1s 0.884930 0.707256
8.504090 -0.906597
3 1 1px 0.310400 0.330250
3 1 1py 0.310400 0.330250
3 1 1pz 0.310400 0.330250
4 1 1px 1.382560 1.756990
6.082640 3.818529
4 1 1py 1.382560 1.756990
6.082640 3.818529
4 1 1pz 1.382560 1.756990
6.082640 3.818529
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE0-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.214783
Electronic configuration (s p d ...): 2 4 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.246710 -16.655333 2.508548
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.221002 18.343705
2. Atomic kind: H Number of atoms: 1024
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 9
Number of spherical basis functions: 9
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 11.478000 -0.079256
3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 4s 11.478000 -0.246880
3.700759 0.023016
1.446884 -1.109374
0.716815 1.524652
0.247919 -0.227968
0.066918 -0.037343
0.021708 0.005696
1 4 3px 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3py 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3pz 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 5 4px 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4py 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4pz 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 2
Number of spherical basis functions: 2
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.404894
3.585030 0.334062
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 1536
- Shell sets: 1536
- Shells: 9216
- Primitive Cartesian functions: 10752
- Cartesian basis functions: 21504
- Spherical basis functions: 20480
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 4096
- Shells: 4096
- Primitive Cartesian functions: 6144
- Cartesian basis functions: 6144
- Spherical basis functions: 6144
Maximum angular momentum 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 5.286865 6.529745 6.978869 6.0000 15.9994
2 1 O 8 4.706213 4.912410 8.980763 6.0000 15.9994
3 1 O 8 3.878767 17.726590 16.685857 6.0000 15.9994
4 1 O 8 10.861090 14.127842 12.725370 6.0000 15.9994
5 1 O 8 22.448412 5.856242 5.882850 6.0000 15.9994
6 1 O 8 24.325191 1.176189 9.847841 6.0000 15.9994
7 1 O 8 2.300744 23.283060 5.971121 6.0000 15.9994
8 1 O 8 14.291984 5.760217 5.362569 6.0000 15.9994
9 1 O 8 11.811800 2.739450 13.116535 6.0000 15.9994
10 1 O 8 9.707315 11.524470 5.360725 6.0000 15.9994
11 1 O 8 2.436340 9.326104 22.041827 6.0000 15.9994
12 1 O 8 2.437958 11.382476 6.558257 6.0000 15.9994
13 1 O 8 2.989175 11.390133 1.923144 6.0000 15.9994
14 1 O 8 8.834255 3.567118 20.986454 6.0000 15.9994
15 1 O 8 16.263637 1.245004 4.771604 6.0000 15.9994
16 1 O 8 1.905384 9.361713 9.595068 6.0000 15.9994
17 1 O 8 7.132080 1.168611 12.362869 6.0000 15.9994
18 1 O 8 7.542192 4.771301 4.423329 6.0000 15.9994
19 1 O 8 4.373160 1.633539 4.403518 6.0000 15.9994
20 1 O 8 6.639182 3.276062 8.274943 6.0000 15.9994
21 1 O 8 24.822276 10.829935 1.696638 6.0000 15.9994
22 1 O 8 5.529372 4.096514 21.872918 6.0000 15.9994
23 1 O 8 6.170836 6.350069 2.110243 6.0000 15.9994
24 1 O 8 7.959517 6.968684 7.875507 6.0000 15.9994
25 1 O 8 2.196398 3.879689 9.524090 6.0000 15.9994
26 1 O 8 6.843797 15.969988 4.198898 6.0000 15.9994
27 1 O 8 8.068704 9.956944 6.887764 6.0000 15.9994
28 1 O 8 11.576994 10.813962 3.234543 6.0000 15.9994
29 1 O 8 6.957405 11.489665 2.881642 6.0000 15.9994
30 1 O 8 6.056516 12.650344 13.408002 6.0000 15.9994
31 1 O 8 5.297707 17.012147 14.546188 6.0000 15.9994
32 1 O 8 7.990013 7.596992 3.823412 6.0000 15.9994
33 1 O 8 1.976978 6.692090 7.678486 6.0000 15.9994
34 1 O 8 11.900637 1.889049 0.645005 6.0000 15.9994
35 1 O 8 23.522076 3.918022 10.308400 6.0000 15.9994
36 1 O 8 17.477264 24.771349 8.659722 6.0000 15.9994
37 1 O 8 5.733434 12.183500 8.347300 6.0000 15.9994
38 1 O 8 4.658882 24.389513 2.719439 6.0000 15.9994
39 1 O 8 11.466617 6.533918 7.970244 6.0000 15.9994
40 1 O 8 16.921077 2.884957 9.046384 6.0000 15.9994
41 1 O 8 7.343357 2.214133 3.708930 6.0000 15.9994
42 1 O 8 11.820922 2.810538 9.547677 6.0000 15.9994
43 1 O 8 10.155994 14.081250 8.901946 6.0000 15.9994
44 1 O 8 6.456907 3.618585 1.086783 6.0000 15.9994
45 1 O 8 1.171298 0.843898 5.187216 6.0000 15.9994
46 1 O 8 4.646277 10.652489 11.701139 6.0000 15.9994
47 1 O 8 8.108131 25.236133 0.826655 6.0000 15.9994
48 1 O 8 1.678556 2.527684 22.285017 6.0000 15.9994
49 1 O 8 0.622979 8.773470 4.066538 6.0000 15.9994
50 1 O 8 10.180341 2.137575 3.176699 6.0000 15.9994
51 1 O 8 8.332523 4.804296 10.251293 6.0000 15.9994
52 1 O 8 23.614242 4.009721 0.159968 6.0000 15.9994
53 1 O 8 3.147680 13.231962 8.626412 6.0000 15.9994
54 1 O 8 8.919723 11.843703 11.268555 6.0000 15.9994
55 1 O 8 10.244414 23.272661 3.075867 6.0000 15.9994
56 1 O 8 1.317786 6.153787 4.465202 6.0000 15.9994
57 1 O 8 11.965446 4.041937 7.214908 6.0000 15.9994
58 1 O 8 21.583352 1.561512 2.250079 6.0000 15.9994
59 1 O 8 10.284599 14.255783 5.520400 6.0000 15.9994
60 1 O 8 8.960285 4.489162 6.807402 6.0000 15.9994
61 1 O 8 8.070548 7.861415 10.222765 6.0000 15.9994
62 1 O 8 10.919061 11.570922 9.661449 6.0000 15.9994
63 1 O 8 6.221911 9.530391 4.981063 6.0000 15.9994
64 1 O 8 12.963018 14.959203 4.992540 6.0000 15.9994
65 1 O 8 0.763398 7.129766 20.450741 6.0000 15.9994
66 1 O 8 1.295243 11.863131 16.011471 6.0000 15.9994
67 1 O 8 23.413041 13.109267 12.386488 6.0000 15.9994
68 1 O 8 6.871684 10.272538 21.988317 6.0000 15.9994
69 1 O 8 1.699091 2.705006 19.784644 6.0000 15.9994
70 1 O 8 6.745980 4.853546 12.631733 6.0000 15.9994
71 1 O 8 6.872915 22.727340 22.564089 6.0000 15.9994
72 1 O 8 13.441540 5.451359 18.408118 6.0000 15.9994
73 1 O 8 9.651561 2.500607 -0.623980 6.0000 15.9994
74 1 O 8 8.705394 8.083299 21.341746 6.0000 15.9994
75 1 O 8 0.787260 3.958941 14.272539 6.0000 15.9994
76 1 O 8 22.110919 9.607456 19.102252 6.0000 15.9994
77 1 O 8 7.836766 14.144880 11.787019 6.0000 15.9994
78 1 O 8 8.308743 4.694284 14.775572 6.0000 15.9994
79 1 O 8 1.846817 24.032884 17.727616 6.0000 15.9994
80 1 O 8 6.130267 7.371608 18.553399 6.0000 15.9994
81 1 O 8 21.614028 23.464882 18.949551 6.0000 15.9994
82 1 O 8 8.733348 24.622186 18.459543 6.0000 15.9994
83 1 O 8 2.400196 17.819887 20.363863 6.0000 15.9994
84 1 O 8 5.391151 0.330673 0.007190 6.0000 15.9994
85 1 O 8 6.879758 10.590286 10.180198 6.0000 15.9994
86 1 O 8 2.555420 9.758826 13.838607 6.0000 15.9994
87 1 O 8 12.973283 10.804146 18.119275 6.0000 15.9994
88 1 O 8 3.607923 9.528610 18.831483 6.0000 15.9994
89 1 O 8 2.207114 23.608820 22.314828 6.0000 15.9994
90 1 O 8 8.763813 17.656716 17.057107 6.0000 15.9994
91 1 O 8 6.783314 10.651270 17.003114 6.0000 15.9994
92 1 O 8 11.480688 5.610332 16.660179 6.0000 15.9994
93 1 O 8 9.959522 7.777417 17.681829 6.0000 15.9994
94 1 O 8 5.023049 8.062236 22.308745 6.0000 15.9994
95 1 O 8 22.117065 8.640241 1.215433 6.0000 15.9994
96 1 O 8 5.977178 10.024802 19.401261 6.0000 15.9994
97 1 O 8 2.456564 14.258214 15.276769 6.0000 15.9994
98 1 O 8 5.990688 20.914262 19.567580 6.0000 15.9994
99 1 O 8 4.961575 23.597824 14.508935 6.0000 15.9994
100 1 O 8 13.069915 3.433638 15.529875 6.0000 15.9994
101 1 O 8 23.195373 14.065053 14.951755 6.0000 15.9994
102 1 O 8 5.878014 1.857398 20.447553 6.0000 15.9994
103 1 O 8 12.526280 12.125287 20.476347 6.0000 15.9994
104 1 O 8 11.296690 8.899248 24.235964 6.0000 15.9994
105 1 O 8 7.835375 5.811136 17.186481 6.0000 15.9994
106 1 O 8 4.385148 23.120477 23.541753 6.0000 15.9994
107 1 O 8 9.494711 13.946854 16.946963 6.0000 15.9994
108 1 O 8 4.393781 6.082063 20.415896 6.0000 15.9994
109 1 O 8 24.000758 3.032222 19.493658 6.0000 15.9994
110 1 O 8 24.687721 9.171139 23.399412 6.0000 15.9994
111 1 O 8 8.962751 1.100689 21.895916 6.0000 15.9994
112 1 O 8 0.845025 4.789709 11.605636 6.0000 15.9994
113 1 O 8 23.402535 6.847871 16.085369 6.0000 15.9994
114 1 O 8 10.944849 1.506928 18.522221 6.0000 15.9994
115 1 O 8 11.265937 4.594992 1.878610 6.0000 15.9994
116 1 O 8 5.597589 6.721950 11.187262 6.0000 15.9994
117 1 O 8 0.274124 5.280873 22.421578 6.0000 15.9994
118 1 O 8 4.542985 8.499858 2.191878 6.0000 15.9994
119 1 O 8 16.785459 1.425226 1.570354 6.0000 15.9994
120 1 O 8 4.120028 16.482729 10.177823 6.0000 15.9994
121 1 O 8 7.789910 5.678769 22.268569 6.0000 15.9994
122 1 O 8 5.298363 22.890643 17.868653 6.0000 15.9994
123 1 O 8 10.873330 11.685325 16.204016 6.0000 15.9994
124 1 O 8 2.293563 9.410472 16.562034 6.0000 15.9994
125 1 O 8 4.282847 5.725718 24.289004 6.0000 15.9994
126 1 O 8 10.468989 13.819753 21.817814 6.0000 15.9994
127 1 O 8 9.085858 3.591340 18.333073 6.0000 15.9994
128 1 O 8 16.342652 6.825427 23.751630 6.0000 15.9994
129 1 O 8 23.120239 19.209698 14.921625 6.0000 15.9994
130 1 O 8 24.076185 22.191996 22.694931 6.0000 15.9994
131 1 O 8 4.149580 4.762048 4.897066 6.0000 15.9994
132 1 O 8 11.841911 25.246413 6.982409 6.0000 15.9994
133 1 O 8 3.169839 20.644000 23.592719 6.0000 15.9994
134 1 O 8 4.991079 16.232175 0.142303 6.0000 15.9994
135 1 O 8 22.331245 8.134091 13.711397 6.0000 15.9994
136 1 O 8 12.750555 24.098608 3.433616 6.0000 15.9994
137 1 O 8 8.669332 12.177739 14.193498 6.0000 15.9994
138 1 O 8 12.244378 16.844344 7.785824 6.0000 15.9994
139 1 O 8 4.406430 1.889897 6.931315 6.0000 15.9994
140 1 O 8 24.357173 19.804520 4.157946 6.0000 15.9994
141 1 O 8 12.129989 2.306454 5.096812 6.0000 15.9994
142 1 O 8 8.427231 8.600298 0.966284 6.0000 15.9994
143 1 O 8 19.971220 9.980117 6.673195 6.0000 15.9994
144 1 O 8 1.995831 3.595858 5.577672 6.0000 15.9994
145 1 O 8 25.224880 17.808349 10.535864 6.0000 15.9994
146 1 O 8 7.386195 22.217449 13.762828 6.0000 15.9994
147 1 O 8 4.270090 11.531468 4.376207 6.0000 15.9994
148 1 O 8 23.485393 15.013825 3.936103 6.0000 15.9994
149 1 O 8 9.493046 20.011959 1.197039 6.0000 15.9994
150 1 O 8 5.214374 14.232784 19.552965 6.0000 15.9994
151 1 O 8 2.498256 24.315467 0.787505 6.0000 15.9994
152 1 O 8 10.094022 18.961416 9.676438 6.0000 15.9994
153 1 O 8 19.680318 10.242548 2.007862 6.0000 15.9994
154 1 O 8 6.703562 22.827646 6.940202 6.0000 15.9994
155 1 O 8 13.336866 22.849937 1.121737 6.0000 15.9994
156 1 O 8 8.166035 16.848578 14.200038 6.0000 15.9994
157 1 O 8 9.544705 15.842330 3.161374 6.0000 15.9994
158 1 O 8 9.757964 21.308389 10.639627 6.0000 15.9994
159 1 O 8 3.576446 0.527320 12.692743 6.0000 15.9994
160 1 O 8 16.706851 15.132694 11.576222 6.0000 15.9994
161 1 O 8 4.692968 21.881970 4.249918 6.0000 15.9994
162 1 O 8 14.610040 14.869727 2.786608 6.0000 15.9994
163 1 O 8 6.045341 13.426144 4.568981 6.0000 15.9994
164 1 O 8 7.425686 14.380029 8.846767 6.0000 15.9994
165 1 O 8 23.648782 21.841637 2.178829 6.0000 15.9994
166 1 O 8 0.314455 10.174588 12.600486 6.0000 15.9994
167 1 O 8 14.598598 0.453475 7.547235 6.0000 15.9994
168 1 O 8 10.612117 18.025203 12.242460 6.0000 15.9994
169 1 O 8 2.041090 18.648946 8.225614 6.0000 15.9994
170 1 O 8 2.383588 12.264296 11.133533 6.0000 15.9994
171 1 O 8 11.314074 18.678941 2.993889 6.0000 15.9994
172 1 O 8 2.306426 19.837137 4.483043 6.0000 15.9994
173 1 O 8 23.573039 20.236461 6.934349 6.0000 15.9994
174 1 O 8 4.166940 24.088574 7.631729 6.0000 15.9994
175 1 O 8 6.031716 21.882309 11.203299 6.0000 15.9994
176 1 O 8 23.999619 12.675991 4.823335 6.0000 15.9994
177 1 O 8 24.627646 20.054483 18.230892 6.0000 15.9994
178 1 O 8 5.297782 16.319245 7.814167 6.0000 15.9994
179 1 O 8 14.096440 1.840153 11.805565 6.0000 15.9994
180 1 O 8 3.178186 15.694675 18.458026 6.0000 15.9994
181 1 O 8 7.430968 0.919764 8.679389 6.0000 15.9994
182 1 O 8 10.815737 0.172486 12.686546 6.0000 15.9994
183 1 O 8 15.984025 12.029584 3.714594 6.0000 15.9994
184 1 O 8 19.053315 17.986621 24.387131 6.0000 15.9994
185 1 O 8 6.581294 16.681239 11.229583 6.0000 15.9994
186 1 O 8 1.856013 13.259525 19.051432 6.0000 15.9994
187 1 O 8 13.398362 17.814243 3.974532 6.0000 15.9994
188 1 O 8 2.734901 1.254170 10.165330 6.0000 15.9994
189 1 O 8 3.057799 22.137622 15.730965 6.0000 15.9994
190 1 O 8 10.208724 5.033534 12.646436 6.0000 15.9994
191 1 O 8 7.245858 19.326056 10.408595 6.0000 15.9994
192 1 O 8 13.484691 22.300133 7.757366 6.0000 15.9994
193 1 O 8 6.936143 13.503201 17.371577 6.0000 15.9994
194 1 O 8 4.775146 15.534028 21.802322 6.0000 15.9994
195 1 O 8 7.448273 20.843835 3.098319 6.0000 15.9994
196 1 O 8 14.500898 1.499305 24.955624 6.0000 15.9994
197 1 O 8 25.020019 15.570469 16.987856 6.0000 15.9994
198 1 O 8 23.955549 14.905973 22.473173 6.0000 15.9994
199 1 O 8 5.351879 14.437966 15.359489 6.0000 15.9994
200 1 O 8 13.838340 15.979346 20.877014 6.0000 15.9994
201 1 O 8 9.467251 10.951962 1.645442 6.0000 15.9994
202 1 O 8 11.338544 17.064602 18.253373 6.0000 15.9994
203 1 O 8 3.454020 17.343037 12.758045 6.0000 15.9994
204 1 O 8 22.289913 18.790150 18.356138 6.0000 15.9994
205 1 O 8 4.434021 6.906793 16.254904 6.0000 15.9994
206 1 O 8 7.242952 2.365239 14.720672 6.0000 15.9994
207 1 O 8 19.266076 17.072339 21.876570 6.0000 15.9994
208 1 O 8 1.205058 18.396847 16.851497 6.0000 15.9994
209 1 O 8 21.592936 9.642740 22.003155 6.0000 15.9994
210 1 O 8 9.299286 11.497709 20.415557 6.0000 15.9994
211 1 O 8 1.835061 14.028509 22.265646 6.0000 15.9994
212 1 O 8 5.798130 9.138929 0.056499 6.0000 15.9994
213 1 O 8 8.732576 0.701852 5.672774 6.0000 15.9994
214 1 O 8 3.200408 20.104890 12.228712 6.0000 15.9994
215 1 O 8 8.421283 20.692707 18.481486 6.0000 15.9994
216 1 O 8 10.691734 22.350955 0.712005 6.0000 15.9994
217 1 O 8 1.290137 5.866835 16.003480 6.0000 15.9994
218 1 O 8 4.946288 20.271286 16.735622 6.0000 15.9994
219 1 O 8 13.523563 24.414307 10.408717 6.0000 15.9994
220 1 O 8 10.187640 22.436356 13.110148 6.0000 15.9994
221 1 O 8 10.403422 21.132122 15.493939 6.0000 15.9994
222 1 O 8 3.294128 2.044133 24.509687 6.0000 15.9994
223 1 O 8 22.381471 20.023069 25.083983 6.0000 15.9994
224 1 O 8 12.168451 15.646243 23.061414 6.0000 15.9994
225 1 O 8 9.234955 22.977057 8.171940 6.0000 15.9994
226 1 O 8 9.389876 10.426554 17.953681 6.0000 15.9994
227 1 O 8 17.249375 14.495968 14.520994 6.0000 15.9994
228 1 O 8 12.011376 7.189239 21.557954 6.0000 15.9994
229 1 O 8 0.607160 21.572577 14.617577 6.0000 15.9994
230 1 O 8 8.899383 14.485553 19.881337 6.0000 15.9994
231 1 O 8 14.107071 18.214324 17.277434 6.0000 15.9994
232 1 O 8 11.546324 20.452043 23.830087 6.0000 15.9994
233 1 O 8 3.272179 11.918550 21.384066 6.0000 15.9994
234 1 O 8 4.032312 11.592065 24.213244 6.0000 15.9994
235 1 O 8 5.389813 18.896125 24.617784 6.0000 15.9994
236 1 O 8 7.598140 20.249283 15.537924 6.0000 15.9994
237 1 O 8 22.623631 17.485615 24.059212 6.0000 15.9994
238 1 O 8 7.441074 23.466212 4.112876 6.0000 15.9994
239 1 O 8 6.944548 14.844940 23.103439 6.0000 15.9994
240 1 O 8 20.714296 14.889037 5.990077 6.0000 15.9994
241 1 O 8 4.737826 0.554538 16.496543 6.0000 15.9994
242 1 O 8 10.303691 22.716097 18.951038 6.0000 15.9994
243 1 O 8 14.052557 18.718403 21.832840 6.0000 15.9994
244 1 O 8 8.201505 24.900690 15.776782 6.0000 15.9994
245 1 O 8 0.956258 17.034871 22.476477 6.0000 15.9994
246 1 O 8 9.272447 23.862671 23.761529 6.0000 15.9994
247 1 O 8 7.873390 17.157026 19.642154 6.0000 15.9994
248 1 O 8 1.519653 20.771560 10.273713 6.0000 15.9994
249 1 O 8 8.027564 18.971727 23.917330 6.0000 15.9994
250 1 O 8 1.204419 15.469221 13.315702 6.0000 15.9994
251 1 O 8 8.274973 20.471928 21.883352 6.0000 15.9994
252 1 O 8 10.126140 19.921669 4.898256 6.0000 15.9994
253 1 O 8 5.061135 18.446125 20.977059 6.0000 15.9994
254 1 O 8 12.908846 19.939434 19.065010 6.0000 15.9994
255 1 O 8 12.080079 22.545775 16.970226 6.0000 15.9994
256 1 O 8 6.760739 24.070951 20.092708 6.0000 15.9994
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911 2 H 1 13.443518 15.367330 20.187058 1.0000 1.0079
912 2 H 1 13.249798 15.935335 21.649091 1.0000 1.0079
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925 2 H 1 19.752855 16.434564 21.382517 1.0000 1.0079
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951 2 H 1 10.660000 23.216480 12.781954 1.0000 1.0079
952 2 H 1 10.074467 21.847776 12.372586 1.0000 1.0079
953 2 H 1 10.320053 21.618405 14.677952 1.0000 1.0079
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955 2 H 1 2.684583 1.484914 25.048898 1.0000 1.0079
956 2 H 1 3.237411 2.882283 24.945862 1.0000 1.0079
957 2 H 1 21.612619 19.505620 24.894492 1.0000 1.0079
958 2 H 1 23.053768 19.398838 24.909554 1.0000 1.0079
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960 2 H 1 12.665229 15.276869 23.785811 1.0000 1.0079
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967 2 H 1 11.602776 7.642697 22.278403 1.0000 1.0079
968 2 H 1 12.893019 7.483007 21.475879 1.0000 1.0079
969 2 H 1 0.678122 20.887991 13.941479 1.0000 1.0079
970 2 H 1 0.723893 22.387342 14.202572 1.0000 1.0079
971 2 H 1 8.558353 15.383399 20.031760 1.0000 1.0079
972 2 H 1 9.463359 14.495101 19.124675 1.0000 1.0079
973 2 H 1 13.630755 17.429196 16.981395 1.0000 1.0079
974 2 H 1 13.491167 18.753388 17.798501 1.0000 1.0079
975 2 H 1 11.656299 21.097136 23.139820 1.0000 1.0079
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977 2 H 1 3.384393 12.237547 20.513311 1.0000 1.0079
978 2 H 1 2.953161 11.008207 21.357453 1.0000 1.0079
979 2 H 1 4.920922 11.937472 24.221912 1.0000 1.0079
980 2 H 1 3.845201 11.629773 23.290972 1.0000 1.0079
981 2 H 1 6.275299 18.774982 24.272542 1.0000 1.0079
982 2 H 1 5.467116 19.318544 25.496903 1.0000 1.0079
983 2 H 1 6.743840 20.065841 15.948958 1.0000 1.0079
984 2 H 1 7.710813 19.484369 15.016763 1.0000 1.0079
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986 2 H 1 23.529659 17.377054 23.840113 1.0000 1.0079
987 2 H 1 6.707984 23.929126 3.789873 1.0000 1.0079
988 2 H 1 7.444828 22.540374 3.755603 1.0000 1.0079
989 2 H 1 6.947183 13.904888 23.206334 1.0000 1.0079
990 2 H 1 6.298548 15.038448 22.419475 1.0000 1.0079
991 2 H 1 20.622476 15.808956 5.755411 1.0000 1.0079
992 2 H 1 20.229877 14.469589 5.306265 1.0000 1.0079
993 2 H 1 5.012868 -0.022372 15.728208 1.0000 1.0079
994 2 H 1 5.484879 1.015907 16.847075 1.0000 1.0079
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996 2 H 1 9.843344 23.523464 18.751583 1.0000 1.0079
997 2 H 1 13.869334 19.341763 21.166518 1.0000 1.0079
998 2 H 1 13.994096 17.863605 21.464182 1.0000 1.0079
999 2 H 1 7.754764 24.390260 15.186604 1.0000 1.0079
1000 2 H 1 7.802154 25.793031 15.729640 1.0000 1.0079
1001 2 H 1 1.327998 16.987501 23.346348 1.0000 1.0079
1002 2 H 1 0.330882 16.341911 22.453524 1.0000 1.0079
1003 2 H 1 9.901381 23.414940 24.289599 1.0000 1.0079
1004 2 H 1 8.777722 24.318206 24.455843 1.0000 1.0079
1005 2 H 1 7.119254 17.450404 20.061145 1.0000 1.0079
1006 2 H 1 8.559916 17.785405 19.616903 1.0000 1.0079
1007 2 H 1 1.984842 20.659132 11.099617 1.0000 1.0079
1008 2 H 1 1.645880 19.967506 9.726950 1.0000 1.0079
1009 2 H 1 8.189281 19.602802 23.171315 1.0000 1.0079
1010 2 H 1 8.443490 18.107302 23.899589 1.0000 1.0079
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1016 2 H 1 10.665355 19.808248 4.128024 1.0000 1.0079
1017 2 H 1 4.113639 18.231762 20.985208 1.0000 1.0079
1018 2 H 1 5.223480 19.057308 21.721375 1.0000 1.0079
1019 2 H 1 12.052074 19.913407 19.430574 1.0000 1.0079
1020 2 H 1 13.069429 20.838249 18.819561 1.0000 1.0079
1021 2 H 1 11.712549 21.931007 16.328878 1.0000 1.0079
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1103 2 H 1 1.006356 14.643049 11.892185 1.0000 1.0079
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1444 2 H 1 22.857262 15.463608 9.163693 1.0000 1.0079
1445 2 H 1 13.099945 15.288268 16.102735 1.0000 1.0079
1446 2 H 1 13.582547 16.336770 15.102220 1.0000 1.0079
1447 2 H 1 12.016811 15.236296 18.569738 1.0000 1.0079
1448 2 H 1 13.200808 14.235326 18.179403 1.0000 1.0079
1449 2 H 1 19.910566 22.609293 11.697335 1.0000 1.0079
1450 2 H 1 19.091263 21.354182 11.082415 1.0000 1.0079
1451 2 H 1 17.571132 17.756001 10.214916 1.0000 1.0079
1452 2 H 1 17.698095 16.431771 11.022205 1.0000 1.0079
1453 2 H 1 21.028956 15.382753 12.788351 1.0000 1.0079
1454 2 H 1 21.928389 15.747589 11.465305 1.0000 1.0079
1455 2 H 1 18.775508 17.593967 16.672333 1.0000 1.0079
1456 2 H 1 17.703164 18.495510 17.250756 1.0000 1.0079
1457 2 H 1 15.882755 16.154026 14.799675 1.0000 1.0079
1458 2 H 1 15.535713 17.478641 14.307395 1.0000 1.0079
1459 2 H 1 20.967318 20.527856 16.490413 1.0000 1.0079
1460 2 H 1 21.222889 21.844503 15.613996 1.0000 1.0079
1461 2 H 1 25.388619 17.750207 7.545919 1.0000 1.0079
1462 2 H 1 23.994773 16.958525 7.478688 1.0000 1.0079
1463 2 H 1 21.161126 16.473153 15.881731 1.0000 1.0079
1464 2 H 1 22.412782 17.431239 15.796427 1.0000 1.0079
1465 2 H 1 19.820060 19.183991 12.776905 1.0000 1.0079
1466 2 H 1 18.825705 18.119190 12.004037 1.0000 1.0079
1467 2 H 1 21.383827 23.377889 6.351161 1.0000 1.0079
1468 2 H 1 20.451535 23.093251 5.192593 1.0000 1.0079
1469 2 H 1 14.123000 23.316044 24.389798 1.0000 1.0079
1470 2 H 1 15.221546 23.667173 23.343381 1.0000 1.0079
1471 2 H 1 24.438068 14.925425 19.127682 1.0000 1.0079
1472 2 H 1 23.996046 15.045113 20.639134 1.0000 1.0079
1473 2 H 1 16.567131 20.715612 17.956526 1.0000 1.0079
1474 2 H 1 15.902578 22.045909 17.727437 1.0000 1.0079
1475 2 H 1 20.244123 15.022423 8.665357 1.0000 1.0079
1476 2 H 1 20.244694 13.963230 7.646761 1.0000 1.0079
1477 2 H 1 17.396563 18.816458 13.484780 1.0000 1.0079
1478 2 H 1 16.405909 20.014023 13.178414 1.0000 1.0079
1479 2 H 1 1.621268 16.337526 25.583074 1.0000 1.0079
1480 2 H 1 2.973604 16.625020 24.930182 1.0000 1.0079
1481 2 H 1 11.875317 2.155641 19.791567 1.0000 1.0079
1482 2 H 1 12.969861 1.739826 20.949174 1.0000 1.0079
1483 2 H 1 18.038939 10.152821 16.532444 1.0000 1.0079
1484 2 H 1 18.587250 10.042524 17.977935 1.0000 1.0079
1485 2 H 1 3.432792 22.643746 21.162169 1.0000 1.0079
1486 2 H 1 2.933051 22.049582 19.922882 1.0000 1.0079
1487 2 H 1 24.989447 12.711438 19.794970 1.0000 1.0079
1488 2 H 1 24.571352 11.992941 21.079448 1.0000 1.0079
1489 2 H 1 19.228293 18.687065 19.155650 1.0000 1.0079
1490 2 H 1 19.196876 20.122649 19.591336 1.0000 1.0079
1491 2 H 1 4.819447 20.174203 3.426854 1.0000 1.0079
1492 2 H 1 4.821357 18.570552 2.963555 1.0000 1.0079
1493 2 H 1 24.942914 19.234960 11.871304 1.0000 1.0079
1494 2 H 1 24.821938 20.690704 11.941896 1.0000 1.0079
1495 2 H 1 23.319524 18.925738 10.209292 1.0000 1.0079
1496 2 H 1 22.047883 19.227314 11.068259 1.0000 1.0079
1497 2 H 1 14.637149 1.168561 16.911771 1.0000 1.0079
1498 2 H 1 13.480180 0.509254 16.321166 1.0000 1.0079
1499 2 H 1 21.182631 22.885009 25.010056 1.0000 1.0079
1500 2 H 1 20.645440 22.986632 23.612500 1.0000 1.0079
1501 2 H 1 20.366120 13.250815 13.945458 1.0000 1.0079
1502 2 H 1 19.168280 14.345603 13.822769 1.0000 1.0079
1503 2 H 1 12.245228 12.833331 13.195211 1.0000 1.0079
1504 2 H 1 13.350279 12.344908 12.378932 1.0000 1.0079
1505 2 H 1 10.123122 22.855692 22.125635 1.0000 1.0079
1506 2 H 1 10.622624 22.465778 20.768601 1.0000 1.0079
1507 2 H 1 18.780506 15.874759 14.947060 1.0000 1.0079
1508 2 H 1 19.228144 17.293330 14.332102 1.0000 1.0079
1509 2 H 1 21.361690 24.711530 21.736219 1.0000 1.0079
1510 2 H 1 22.069827 23.778579 20.639935 1.0000 1.0079
1511 2 H 1 18.213254 20.072391 9.011452 1.0000 1.0079
1512 2 H 1 18.255093 21.558180 8.783983 1.0000 1.0079
1513 2 H 1 14.279346 19.347593 23.702770 1.0000 1.0079
1514 2 H 1 13.087277 20.091801 24.306040 1.0000 1.0079
1515 2 H 1 24.534746 22.878772 -0.582452 1.0000 1.0079
1516 2 H 1 24.226882 23.015889 0.837588 1.0000 1.0079
1517 2 H 1 21.905479 13.835898 16.080076 1.0000 1.0079
1518 2 H 1 21.797703 14.325836 17.600968 1.0000 1.0079
1519 2 H 1 21.955146 23.711987 14.747406 1.0000 1.0079
1520 2 H 1 22.692559 22.759155 13.788996 1.0000 1.0079
1521 2 H 1 22.048402 14.311829 2.192799 1.0000 1.0079
1522 2 H 1 21.752555 14.221548 0.656629 1.0000 1.0079
1523 2 H 1 23.805203 17.740771 14.079125 1.0000 1.0079
1524 2 H 1 23.155950 16.560571 13.211267 1.0000 1.0079
1525 2 H 1 1.346862 1.613083 16.199114 1.0000 1.0079
1526 2 H 1 2.765295 1.379443 15.795811 1.0000 1.0079
1527 2 H 1 16.456347 19.458602 15.691299 1.0000 1.0079
1528 2 H 1 15.445121 18.983768 16.705749 1.0000 1.0079
1529 2 H 1 24.509594 18.662065 21.863512 1.0000 1.0079
1530 2 H 1 23.437982 19.534725 21.222148 1.0000 1.0079
1531 2 H 1 0.399844 21.213044 19.544041 1.0000 1.0079
1532 2 H 1 0.375731 22.292733 20.697039 1.0000 1.0079
1533 2 H 1 14.667559 18.569971 10.377070 1.0000 1.0079
1534 2 H 1 15.025698 20.080948 10.888967 1.0000 1.0079
1535 2 H 1 24.007273 22.747516 16.475451 1.0000 1.0079
1536 2 H 1 24.280614 21.818570 17.624669 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-06
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 50
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: YES
PW_GRID| Cutoff [a.u.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -187 187 Points: 375
PW_GRID| Bounds 2 -187 187 Points: 375
PW_GRID| Bounds 3 -187 187 Points: 375
PW_GRID| Volume element (a.u.^3) 0.1967E-02 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 117710.7 126000 112125
PW_GRID| G-Rays 313.9 336 299
PW_GRID| Real Space Points 117710.7 126000 112125
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.1029E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 22494.9 72576 0
PW_GRID| G-Rays 104.1 336 0
PW_GRID| Real Space Points 22494.9 24192 19656
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 33.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -62 62 Points: 125
PW_GRID| Bounds 2 -62 62 Points: 125
PW_GRID| Bounds 3 -62 62 Points: 125
PW_GRID| Volume element (a.u.^3) 0.5310E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4359.7 42000 0
PW_GRID| G-Rays 34.9 336 0
PW_GRID| Real Space Points 4359.7 5000 3500
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 11.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.2779 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 833.1 23184 0
PW_GRID| G-Rays 11.6 322 0
PW_GRID| Real Space Points 833.1 1080 576
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -187 187 Points: 375
RS_GRID| Bounds 2 -187 187 Points: 375
RS_GRID| Bounds 3 -187 187 Points: 375
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 33
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 33
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 119.6 120 119
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 112.9 113 112
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 100.9 101 100
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.0 97 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.0 97 97
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -62 62 Points: 125
RS_GRID| Bounds 2 -62 62 Points: 125
RS_GRID| Bounds 3 -62 62 Points: 125
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.3400000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 4.5000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 12
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 7
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 1200
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 H2O-512-pos-1.xyz
MD_PAR| Velocities 1 H2O-512-vel-1.xyz
MD_PAR| Energies 1 H2O-512-1.ener
MD_PAR| Dump 1 H2O-512-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.11082853428E+09 6.18870107374E+09 6.32043219736E+09
ROT| x 0.188215662435 0.901843423320 0.388912977707
ROT| y 0.692655258893 0.158846825206 -0.703559790245
ROT| z 0.696278361535 -0.401803591244 0.594769129429
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 1536
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 0
DOF| Degrees of freedom 4608
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 305.237353
MD_VEL| COM velocity 0.0000000961 0.0000038564 -0.0000130105
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 20480
Number of independent orbital functions: 20480
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.714098 -15.577417602312
2 0.617402 -15.588004485782
3 0.168684E-01 -15.660920395497
4 0.103349E-02 -15.660976149357
5 0.112538E-04 -15.660976342212
6 0.538405E-05 -15.660976342229
7 0.529023E-09 -15.660976342234
Energy components [Hartree] Total Energy :: -15.660976342234
Band Energy :: -3.005312179261
Kinetic Energy :: 11.782554603410
Potential Energy :: -27.443530945644
Virial (-V/T) :: 2.329166455779
Core Energy :: -26.143845656268
XC Energy :: -3.154036739224
Coulomb Energy :: 13.636906053258
Total Pseudopotential Energy :: -37.961566666561
Local Pseudopotential Energy :: -39.235818631229
Nonlocal Pseudopotential Energy :: 1.274251964668
Confinement :: 0.351664068829
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.864536 -23.525227
1 1 4.000 -0.319060 -8.682062
Total Electron Density at R=0: 0.000004
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.361614E-02 -0.424474259326
2 0.454867E-03 -0.424488797133
3 0.158906E-04 -0.424489029456
4 0.539455E-08 -0.424489029737
Energy components [Hartree] Total Energy :: -0.424489029737
Band Energy :: -0.197884389322
Kinetic Energy :: 0.463980270695
Potential Energy :: -0.888469300432
Virial (-V/T) :: 1.914885947845
Core Energy :: -0.480083084940
XC Energy :: -0.245552111906
Coulomb Energy :: 0.301146167109
Total Pseudopotential Energy :: -0.962934369406
Local Pseudopotential Energy :: -0.962934369406
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188710137705
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197884 -5.384708
Total Electron Density at R=0: 0.235264
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
4096 4096.000 1.000
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ cp_fm_cholesky.F:104 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: H2O-512-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 448
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-09-07 17:08:18.314
***** ** *** *** ** PROGRAM STARTED ON cm4r13c02s01
** **** ****** PROGRAM STARTED BY di35heh
***** ** ** ** ** PROGRAM PROCESS ID 80963
**** ** ******* ** PROGRAM STARTED IN /dss/dsshome1/03/di35heh/H2O-512/pw6b
95d3/HF_34/H2O/md1
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number:
CP2K| cp2kflags: omp libint fftw3 fftw3_mkl libxc parallel scalapack xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2025-08-01 16:39:38
CP2K| Program compiled on cm4devel
CP2K| Program compiled for x86_64
CP2K| Data directory path /dss/lrzsys/sys/spack/release/24.4.0/opt/icelake/c
CP2K| Input file name H2O_512.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-512
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 448
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8480+
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527995972 527995924 527996000 527995963
MEMORY| MemFree 474946344 468545528 476881424 473359550
MEMORY| Buffers 1132 1112 1180 1135
MEMORY| Cached 10325428 8240300 17970824 12727114
MEMORY| Slab 1570632 1509656 1867184 1701947
MEMORY| SReclaimable 286240 256480 364552 311753
MEMORY| MemLikelyFree 485559144 483258296 491401896 486399552
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 15369.530104
CELL_TOP| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_TOP| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_TOP| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 15369.530104
CELL| Vector a [angstrom]: 24.863 0.000 0.000 |a| = 24.863000
CELL| Vector b [angstrom]: 0.000 24.863 0.000 |b| = 24.863000
CELL| Vector c [angstrom]: 0.000 0.000 24.863 |c| = 24.863000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 15369.530104
CELL_REF| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_REF| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_REF| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
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** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
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DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_MGGA_XC_PW6B95:
FUNCTIONAL| [1] Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005),
FUNCTIONAL| doi: 10.1021/jp050536c
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| a1 Damping Factor: 0.4145
vdW POTENTIAL| s8 Scaling Factor: 1.2177
vdW POTENTIAL| a2 Damping Factor: 4.8593
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 300.0
QS| Multi grid cutoff [a.u.]: 1) grid level 300.0
QS| 2) grid level 100.0
QS| 3) grid level 33.3
QS| 4) grid level 11.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 40.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-06
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-14
QS| eps_rho_gspace: 1.0E-12
QS| eps_rho_rspace: 1.0E-12
QS| eps_gvg_rspace: 1.0E-06
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-08
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 512
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 12.015955 1.228006
5.108150 1.271453
2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 8
Number of spherical basis functions: 8
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.270610 0.267404
2 1 1s 0.884930 0.707256
8.504090 -0.906597
3 1 1px 0.310400 0.330250
3 1 1py 0.310400 0.330250
3 1 1pz 0.310400 0.330250
4 1 1px 1.382560 1.756990
6.082640 3.818529
4 1 1py 1.382560 1.756990
6.082640 3.818529
4 1 1pz 1.382560 1.756990
6.082640 3.818529
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE0-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.214783
Electronic configuration (s p d ...): 2 4 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.246710 -16.655333 2.508548
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.221002 18.343705
2. Atomic kind: H Number of atoms: 1024
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 9
Number of spherical basis functions: 9
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 11.478000 -0.079256
3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 4s 11.478000 -0.246880
3.700759 0.023016
1.446884 -1.109374
0.716815 1.524652
0.247919 -0.227968
0.066918 -0.037343
0.021708 0.005696
1 4 3px 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3py 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3pz 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 5 4px 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4py 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4pz 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 2
Number of spherical basis functions: 2
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.404894
3.585030 0.334062
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 1536
- Shell sets: 1536
- Shells: 9216
- Primitive Cartesian functions: 10752
- Cartesian basis functions: 21504
- Spherical basis functions: 20480
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 4096
- Shells: 4096
- Primitive Cartesian functions: 6144
- Cartesian basis functions: 6144
- Spherical basis functions: 6144
Maximum angular momentum 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 5.286865 6.529745 6.978869 6.0000 15.9994
2 1 O 8 4.706213 4.912410 8.980763 6.0000 15.9994
3 1 O 8 3.878767 17.726590 16.685857 6.0000 15.9994
4 1 O 8 10.861090 14.127842 12.725370 6.0000 15.9994
5 1 O 8 22.448412 5.856242 5.882850 6.0000 15.9994
6 1 O 8 24.325191 1.176189 9.847841 6.0000 15.9994
7 1 O 8 2.300744 23.283060 5.971121 6.0000 15.9994
8 1 O 8 14.291984 5.760217 5.362569 6.0000 15.9994
9 1 O 8 11.811800 2.739450 13.116535 6.0000 15.9994
10 1 O 8 9.707315 11.524470 5.360725 6.0000 15.9994
11 1 O 8 2.436340 9.326104 22.041827 6.0000 15.9994
12 1 O 8 2.437958 11.382476 6.558257 6.0000 15.9994
13 1 O 8 2.989175 11.390133 1.923144 6.0000 15.9994
14 1 O 8 8.834255 3.567118 20.986454 6.0000 15.9994
15 1 O 8 16.263637 1.245004 4.771604 6.0000 15.9994
16 1 O 8 1.905384 9.361713 9.595068 6.0000 15.9994
17 1 O 8 7.132080 1.168611 12.362869 6.0000 15.9994
18 1 O 8 7.542192 4.771301 4.423329 6.0000 15.9994
19 1 O 8 4.373160 1.633539 4.403518 6.0000 15.9994
20 1 O 8 6.639182 3.276062 8.274943 6.0000 15.9994
21 1 O 8 24.822276 10.829935 1.696638 6.0000 15.9994
22 1 O 8 5.529372 4.096514 21.872918 6.0000 15.9994
23 1 O 8 6.170836 6.350069 2.110243 6.0000 15.9994
24 1 O 8 7.959517 6.968684 7.875507 6.0000 15.9994
25 1 O 8 2.196398 3.879689 9.524090 6.0000 15.9994
26 1 O 8 6.843797 15.969988 4.198898 6.0000 15.9994
27 1 O 8 8.068704 9.956944 6.887764 6.0000 15.9994
28 1 O 8 11.576994 10.813962 3.234543 6.0000 15.9994
29 1 O 8 6.957405 11.489665 2.881642 6.0000 15.9994
30 1 O 8 6.056516 12.650344 13.408002 6.0000 15.9994
31 1 O 8 5.297707 17.012147 14.546188 6.0000 15.9994
32 1 O 8 7.990013 7.596992 3.823412 6.0000 15.9994
33 1 O 8 1.976978 6.692090 7.678486 6.0000 15.9994
34 1 O 8 11.900637 1.889049 0.645005 6.0000 15.9994
35 1 O 8 23.522076 3.918022 10.308400 6.0000 15.9994
36 1 O 8 17.477264 24.771349 8.659722 6.0000 15.9994
37 1 O 8 5.733434 12.183500 8.347300 6.0000 15.9994
38 1 O 8 4.658882 24.389513 2.719439 6.0000 15.9994
39 1 O 8 11.466617 6.533918 7.970244 6.0000 15.9994
40 1 O 8 16.921077 2.884957 9.046384 6.0000 15.9994
41 1 O 8 7.343357 2.214133 3.708930 6.0000 15.9994
42 1 O 8 11.820922 2.810538 9.547677 6.0000 15.9994
43 1 O 8 10.155994 14.081250 8.901946 6.0000 15.9994
44 1 O 8 6.456907 3.618585 1.086783 6.0000 15.9994
45 1 O 8 1.171298 0.843898 5.187216 6.0000 15.9994
46 1 O 8 4.646277 10.652489 11.701139 6.0000 15.9994
47 1 O 8 8.108131 25.236133 0.826655 6.0000 15.9994
48 1 O 8 1.678556 2.527684 22.285017 6.0000 15.9994
49 1 O 8 0.622979 8.773470 4.066538 6.0000 15.9994
50 1 O 8 10.180341 2.137575 3.176699 6.0000 15.9994
51 1 O 8 8.332523 4.804296 10.251293 6.0000 15.9994
52 1 O 8 23.614242 4.009721 0.159968 6.0000 15.9994
53 1 O 8 3.147680 13.231962 8.626412 6.0000 15.9994
54 1 O 8 8.919723 11.843703 11.268555 6.0000 15.9994
55 1 O 8 10.244414 23.272661 3.075867 6.0000 15.9994
56 1 O 8 1.317786 6.153787 4.465202 6.0000 15.9994
57 1 O 8 11.965446 4.041937 7.214908 6.0000 15.9994
58 1 O 8 21.583352 1.561512 2.250079 6.0000 15.9994
59 1 O 8 10.284599 14.255783 5.520400 6.0000 15.9994
60 1 O 8 8.960285 4.489162 6.807402 6.0000 15.9994
61 1 O 8 8.070548 7.861415 10.222765 6.0000 15.9994
62 1 O 8 10.919061 11.570922 9.661449 6.0000 15.9994
63 1 O 8 6.221911 9.530391 4.981063 6.0000 15.9994
64 1 O 8 12.963018 14.959203 4.992540 6.0000 15.9994
65 1 O 8 0.763398 7.129766 20.450741 6.0000 15.9994
66 1 O 8 1.295243 11.863131 16.011471 6.0000 15.9994
67 1 O 8 23.413041 13.109267 12.386488 6.0000 15.9994
68 1 O 8 6.871684 10.272538 21.988317 6.0000 15.9994
69 1 O 8 1.699091 2.705006 19.784644 6.0000 15.9994
70 1 O 8 6.745980 4.853546 12.631733 6.0000 15.9994
71 1 O 8 6.872915 22.727340 22.564089 6.0000 15.9994
72 1 O 8 13.441540 5.451359 18.408118 6.0000 15.9994
73 1 O 8 9.651561 2.500607 -0.623980 6.0000 15.9994
74 1 O 8 8.705394 8.083299 21.341746 6.0000 15.9994
75 1 O 8 0.787260 3.958941 14.272539 6.0000 15.9994
76 1 O 8 22.110919 9.607456 19.102252 6.0000 15.9994
77 1 O 8 7.836766 14.144880 11.787019 6.0000 15.9994
78 1 O 8 8.308743 4.694284 14.775572 6.0000 15.9994
79 1 O 8 1.846817 24.032884 17.727616 6.0000 15.9994
80 1 O 8 6.130267 7.371608 18.553399 6.0000 15.9994
81 1 O 8 21.614028 23.464882 18.949551 6.0000 15.9994
82 1 O 8 8.733348 24.622186 18.459543 6.0000 15.9994
83 1 O 8 2.400196 17.819887 20.363863 6.0000 15.9994
84 1 O 8 5.391151 0.330673 0.007190 6.0000 15.9994
85 1 O 8 6.879758 10.590286 10.180198 6.0000 15.9994
86 1 O 8 2.555420 9.758826 13.838607 6.0000 15.9994
87 1 O 8 12.973283 10.804146 18.119275 6.0000 15.9994
88 1 O 8 3.607923 9.528610 18.831483 6.0000 15.9994
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783 2 H 1 12.854484 25.074787 3.288760 1.0000 1.0079
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800 2 H 1 2.217280 3.207216 6.427391 1.0000 1.0079
801 2 H 1 25.321622 17.766337 9.561760 1.0000 1.0079
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810 2 H 1 10.086084 19.386037 1.651833 1.0000 1.0079
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818 2 H 1 19.697518 10.668571 1.160555 1.0000 1.0079
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832 2 H 1 16.926973 14.756104 12.387605 1.0000 1.0079
833 2 H 1 4.530224 22.685807 3.789374 1.0000 1.0079
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840 2 H 1 7.166431 15.162768 8.434926 1.0000 1.0079
841 2 H 1 23.125002 21.232038 1.689677 1.0000 1.0079
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843 2 H 1 0.561568 10.938085 12.127270 1.0000 1.0079
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880 2 H 1 19.645574 17.532023 25.024445 1.0000 1.0079
881 2 H 1 6.741904 17.597125 10.928791 1.0000 1.0079
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891 2 H 1 10.621090 5.848571 12.623938 1.0000 1.0079
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967 2 H 1 11.602776 7.642697 22.278403 1.0000 1.0079
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989 2 H 1 6.947183 13.904888 23.206334 1.0000 1.0079
990 2 H 1 6.298548 15.038448 22.419475 1.0000 1.0079
991 2 H 1 20.622476 15.808956 5.755411 1.0000 1.0079
992 2 H 1 20.229877 14.469589 5.306265 1.0000 1.0079
993 2 H 1 5.012868 -0.022372 15.728208 1.0000 1.0079
994 2 H 1 5.484879 1.015907 16.847075 1.0000 1.0079
995 2 H 1 9.633263 22.065816 18.727676 1.0000 1.0079
996 2 H 1 9.843344 23.523464 18.751583 1.0000 1.0079
997 2 H 1 13.869334 19.341763 21.166518 1.0000 1.0079
998 2 H 1 13.994096 17.863605 21.464182 1.0000 1.0079
999 2 H 1 7.754764 24.390260 15.186604 1.0000 1.0079
1000 2 H 1 7.802154 25.793031 15.729640 1.0000 1.0079
1001 2 H 1 1.327998 16.987501 23.346348 1.0000 1.0079
1002 2 H 1 0.330882 16.341911 22.453524 1.0000 1.0079
1003 2 H 1 9.901381 23.414940 24.289599 1.0000 1.0079
1004 2 H 1 8.777722 24.318206 24.455843 1.0000 1.0079
1005 2 H 1 7.119254 17.450404 20.061145 1.0000 1.0079
1006 2 H 1 8.559916 17.785405 19.616903 1.0000 1.0079
1007 2 H 1 1.984842 20.659132 11.099617 1.0000 1.0079
1008 2 H 1 1.645880 19.967506 9.726950 1.0000 1.0079
1009 2 H 1 8.189281 19.602802 23.171315 1.0000 1.0079
1010 2 H 1 8.443490 18.107302 23.899589 1.0000 1.0079
1011 2 H 1 1.660628 15.029545 14.074152 1.0000 1.0079
1012 2 H 1 0.347105 15.784406 13.491568 1.0000 1.0079
1013 2 H 1 7.660887 21.227126 21.824107 1.0000 1.0079
1014 2 H 1 9.139530 20.910129 21.797265 1.0000 1.0079
1015 2 H 1 9.290786 20.026968 4.526829 1.0000 1.0079
1016 2 H 1 10.665355 19.808248 4.128024 1.0000 1.0079
1017 2 H 1 4.113639 18.231762 20.985208 1.0000 1.0079
1018 2 H 1 5.223480 19.057308 21.721375 1.0000 1.0079
1019 2 H 1 12.052074 19.913407 19.430574 1.0000 1.0079
1020 2 H 1 13.069429 20.838249 18.819561 1.0000 1.0079
1021 2 H 1 11.712549 21.931007 16.328878 1.0000 1.0079
1022 2 H 1 11.436423 22.539305 17.703143 1.0000 1.0079
1023 2 H 1 6.327142 24.903953 20.393192 1.0000 1.0079
1024 2 H 1 6.887960 23.600063 20.897739 1.0000 1.0079
1025 2 H 1 14.736176 6.940879 9.960440 1.0000 1.0079
1026 2 H 1 15.866333 6.624189 9.027148 1.0000 1.0079
1027 2 H 1 19.515644 6.715977 6.754261 1.0000 1.0079
1028 2 H 1 21.102262 6.841058 6.463920 1.0000 1.0079
1029 2 H 1 13.379381 13.553703 10.124114 1.0000 1.0079
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1031 2 H 1 24.564173 12.281815 9.308074 1.0000 1.0079
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1033 2 H 1 11.227811 9.623702 6.246224 1.0000 1.0079
1034 2 H 1 11.583196 10.119702 7.637172 1.0000 1.0079
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1036 2 H 1 14.267173 23.645855 4.546439 1.0000 1.0079
1037 2 H 1 19.494446 1.764214 10.649515 1.0000 1.0079
1038 2 H 1 18.566507 2.500896 9.678115 1.0000 1.0079
1039 2 H 1 23.907732 4.758500 8.797420 1.0000 1.0079
1040 2 H 1 24.594996 4.406856 7.550246 1.0000 1.0079
1041 2 H 1 19.811797 8.681029 12.141534 1.0000 1.0079
1042 2 H 1 21.193509 8.155328 12.346166 1.0000 1.0079
1043 2 H 1 13.926373 4.755842 0.395485 1.0000 1.0079
1044 2 H 1 13.309324 4.887757 -0.979572 1.0000 1.0079
1045 2 H 1 19.057960 2.696281 4.021782 1.0000 1.0079
1046 2 H 1 19.538177 1.566063 5.039178 1.0000 1.0079
1047 2 H 1 10.718411 10.408131 23.125152 1.0000 1.0079
1048 2 H 1 10.138445 11.749728 23.552275 1.0000 1.0079
1049 2 H 1 16.821425 9.045442 3.741321 1.0000 1.0079
1050 2 H 1 16.645947 10.141449 2.792782 1.0000 1.0079
1051 2 H 1 -0.173615 1.330367 1.231042 1.0000 1.0079
1052 2 H 1 0.567361 0.716218 0.073176 1.0000 1.0079
1053 2 H 1 16.963430 22.703979 3.004570 1.0000 1.0079
1054 2 H 1 16.250199 21.405282 2.889222 1.0000 1.0079
1055 2 H 1 20.215115 7.184820 8.911451 1.0000 1.0079
1056 2 H 1 20.064410 7.289322 10.473302 1.0000 1.0079
1057 2 H 1 11.625814 7.482593 13.834524 1.0000 1.0079
1058 2 H 1 10.622424 7.995008 14.988101 1.0000 1.0079
1059 2 H 1 22.454454 3.022489 3.727972 1.0000 1.0079
1060 2 H 1 21.282044 3.107522 4.649976 1.0000 1.0079
1061 2 H 1 15.436346 4.253930 6.102616 1.0000 1.0079
1062 2 H 1 16.087514 3.108705 5.511508 1.0000 1.0079
1063 2 H 1 18.386908 24.277117 13.913876 1.0000 1.0079
1064 2 H 1 17.090482 24.888904 13.637212 1.0000 1.0079
1065 2 H 1 18.491312 7.311892 1.257139 1.0000 1.0079
1066 2 H 1 17.486517 8.433455 1.392346 1.0000 1.0079
1067 2 H 1 15.638377 5.316021 2.170059 1.0000 1.0079
1068 2 H 1 14.987010 3.935298 2.060152 1.0000 1.0079
1069 2 H 1 21.889772 3.765930 0.160851 1.0000 1.0079
1070 2 H 1 20.895286 2.629247 0.641516 1.0000 1.0079
1071 2 H 1 23.592956 9.947765 9.689074 1.0000 1.0079
1072 2 H 1 23.906331 8.792913 8.818817 1.0000 1.0079
1073 2 H 1 12.489721 6.818023 2.987231 1.0000 1.0079
1074 2 H 1 11.701449 5.553414 3.464660 1.0000 1.0079
1075 2 H 1 13.657401 8.896348 6.782404 1.0000 1.0079
1076 2 H 1 14.385772 7.881223 7.680029 1.0000 1.0079
1077 2 H 1 23.484173 0.797058 3.274169 1.0000 1.0079
1078 2 H 1 24.906701 0.884505 3.652303 1.0000 1.0079
1079 2 H 1 0.681889 4.754490 3.288651 1.0000 1.0079
1080 2 H 1 0.458634 3.262884 3.033153 1.0000 1.0079
1081 2 H 1 22.629721 8.343079 3.005805 1.0000 1.0079
1082 2 H 1 22.527175 7.792516 4.510054 1.0000 1.0079
1083 2 H 1 18.634106 8.154516 15.362169 1.0000 1.0079
1084 2 H 1 18.141000 9.157369 14.393415 1.0000 1.0079
1085 2 H 1 12.721234 6.685051 11.733487 1.0000 1.0079
1086 2 H 1 12.132041 8.062867 11.606724 1.0000 1.0079
1087 2 H 1 25.001287 6.713210 11.856332 1.0000 1.0079
1088 2 H 1 24.790095 8.196136 12.096675 1.0000 1.0079
1089 2 H 1 15.503358 8.299957 5.663196 1.0000 1.0079
1090 2 H 1 16.852326 7.640299 5.617573 1.0000 1.0079
1091 2 H 1 19.989243 22.733937 2.844365 1.0000 1.0079
1092 2 H 1 19.204563 24.018422 2.900417 1.0000 1.0079
1093 2 H 1 14.680961 1.983088 3.920823 1.0000 1.0079
1094 2 H 1 13.459678 2.766729 3.403775 1.0000 1.0079
1095 2 H 1 23.367592 6.380528 9.036903 1.0000 1.0079
1096 2 H 1 22.826403 7.043440 10.275778 1.0000 1.0079
1097 2 H 1 11.103516 7.750549 4.598808 1.0000 1.0079
1098 2 H 1 10.885540 9.121650 3.971132 1.0000 1.0079
1099 2 H 1 18.894802 24.654213 10.336567 1.0000 1.0079
1100 2 H 1 18.693240 24.555075 11.890485 1.0000 1.0079
1101 2 H 1 2.319472 15.576709 6.679039 1.0000 1.0079
1102 2 H 1 2.678949 14.319928 5.793229 1.0000 1.0079
1103 2 H 1 1.006356 14.643049 11.892185 1.0000 1.0079
1104 2 H 1 1.255749 13.462924 11.046347 1.0000 1.0079
1105 2 H 1 23.281419 10.839540 11.604106 1.0000 1.0079
1106 2 H 1 22.202257 11.612174 10.868078 1.0000 1.0079
1107 2 H 1 15.908167 2.370874 14.312375 1.0000 1.0079
1108 2 H 1 15.214789 1.135467 14.710532 1.0000 1.0079
1109 2 H 1 19.743657 10.635391 10.039144 1.0000 1.0079
1110 2 H 1 20.392019 9.374268 9.566790 1.0000 1.0079
1111 2 H 1 17.004377 6.455260 3.866285 1.0000 1.0079
1112 2 H 1 15.658038 5.734922 4.215342 1.0000 1.0079
1113 2 H 1 14.828162 5.925800 11.966151 1.0000 1.0079
1114 2 H 1 14.177979 4.906276 11.114867 1.0000 1.0079
1115 2 H 1 15.232791 9.564439 11.887368 1.0000 1.0079
1116 2 H 1 14.563168 9.011951 13.106395 1.0000 1.0079
1117 2 H 1 18.009030 10.632615 12.623004 1.0000 1.0079
1118 2 H 1 19.465121 10.866976 13.102994 1.0000 1.0079
1119 2 H 1 14.619325 2.614707 23.676484 1.0000 1.0079
1120 2 H 1 14.408028 3.480706 22.470311 1.0000 1.0079
1121 2 H 1 12.329885 11.531136 23.888126 1.0000 1.0079
1122 2 H 1 13.749424 11.353152 23.638994 1.0000 1.0079
1123 2 H 1 20.112786 20.608857 2.907758 1.0000 1.0079
1124 2 H 1 19.464737 20.856047 1.477477 1.0000 1.0079
1125 2 H 1 3.765005 7.669624 11.586060 1.0000 1.0079
1126 2 H 1 2.775842 8.664121 10.901646 1.0000 1.0079
1127 2 H 1 17.348673 3.986231 3.479772 1.0000 1.0079
1128 2 H 1 18.516272 4.370789 2.655982 1.0000 1.0079
1129 2 H 1 13.379830 9.212587 10.185706 1.0000 1.0079
1130 2 H 1 12.057247 10.046937 10.047350 1.0000 1.0079
1131 2 H 1 22.376448 5.671402 22.057175 1.0000 1.0079
1132 2 H 1 22.799135 6.679190 21.115788 1.0000 1.0079
1133 2 H 1 21.023103 2.069061 8.247313 1.0000 1.0079
1134 2 H 1 20.530250 1.759707 6.814783 1.0000 1.0079
1135 2 H 1 13.825088 10.881161 0.979975 1.0000 1.0079
1136 2 H 1 13.576118 9.563445 1.701821 1.0000 1.0079
1137 2 H 1 20.132436 4.083859 13.682660 1.0000 1.0079
1138 2 H 1 20.574032 5.255075 12.854627 1.0000 1.0079
1139 2 H 1 17.240789 5.154950 6.345126 1.0000 1.0079
1140 2 H 1 17.397716 6.041736 7.552018 1.0000 1.0079
1141 2 H 1 2.819452 8.024383 6.852234 1.0000 1.0079
1142 2 H 1 2.733908 8.495305 5.401507 1.0000 1.0079
1143 2 H 1 17.649052 4.953909 9.744494 1.0000 1.0079
1144 2 H 1 18.366641 6.268657 9.495087 1.0000 1.0079
1145 2 H 1 22.224656 4.103670 14.568471 1.0000 1.0079
1146 2 H 1 22.316553 2.613967 15.092033 1.0000 1.0079
1147 2 H 1 1.394217 15.310982 9.510229 1.0000 1.0079
1148 2 H 1 2.366083 14.854329 8.503572 1.0000 1.0079
1149 2 H 1 17.435353 24.652039 1.276203 1.0000 1.0079
1150 2 H 1 18.005658 23.513431 0.421355 1.0000 1.0079
1151 2 H 1 23.581617 11.021732 7.502240 1.0000 1.0079
1152 2 H 1 23.281448 10.142406 6.170080 1.0000 1.0079
1153 2 H 1 12.459861 3.814595 21.419024 1.0000 1.0079
1154 2 H 1 12.219713 5.350875 21.916830 1.0000 1.0079
1155 2 H 1 19.230911 2.967248 20.729084 1.0000 1.0079
1156 2 H 1 19.092906 4.177022 21.713401 1.0000 1.0079
1157 2 H 1 20.161104 12.184194 21.549978 1.0000 1.0079
1158 2 H 1 18.714522 11.853217 21.953035 1.0000 1.0079
1159 2 H 1 21.827117 15.653524 20.415065 1.0000 1.0079
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1161 2 H 1 15.822469 4.483482 15.598557 1.0000 1.0079
1162 2 H 1 16.607827 3.415743 16.344080 1.0000 1.0079
1163 2 H 1 14.210880 2.315431 18.941226 1.0000 1.0079
1164 2 H 1 14.748521 3.621679 18.366935 1.0000 1.0079
1165 2 H 1 17.404952 22.770070 20.861651 1.0000 1.0079
1166 2 H 1 17.439778 22.138146 19.440388 1.0000 1.0079
1167 2 H 1 24.723446 7.810151 18.905991 1.0000 1.0079
1168 2 H 1 24.170998 7.897228 17.387693 1.0000 1.0079
1169 2 H 1 22.361488 0.281187 23.698321 1.0000 1.0079
1170 2 H 1 22.937751 1.507352 24.312231 1.0000 1.0079
1171 2 H 1 3.674503 4.344913 17.322420 1.0000 1.0079
1172 2 H 1 5.073293 3.703243 17.084998 1.0000 1.0079
1173 2 H 1 14.209937 6.798822 15.901342 1.0000 1.0079
1174 2 H 1 14.801497 6.245714 14.721864 1.0000 1.0079
1175 2 H 1 14.831824 11.072313 17.734101 1.0000 1.0079
1176 2 H 1 16.356686 11.051804 17.482360 1.0000 1.0079
1177 2 H 1 15.442355 8.948731 9.538713 1.0000 1.0079
1178 2 H 1 15.215606 10.443828 9.389374 1.0000 1.0079
1179 2 H 1 0.905942 24.815647 13.967728 1.0000 1.0079
1180 2 H 1 1.788255 24.365290 12.879814 1.0000 1.0079
1181 2 H 1 17.399300 2.241139 21.117086 1.0000 1.0079
1182 2 H 1 15.979853 1.967207 21.674976 1.0000 1.0079
1183 2 H 1 14.618823 6.929506 18.585320 1.0000 1.0079
1184 2 H 1 15.557231 8.106066 18.318840 1.0000 1.0079
1185 2 H 1 9.515279 5.174079 0.672311 1.0000 1.0079
1186 2 H 1 7.999760 4.768979 0.561857 1.0000 1.0079
1187 2 H 1 21.491974 3.725448 21.712777 1.0000 1.0079
1188 2 H 1 22.253005 2.448635 22.179581 1.0000 1.0079
1189 2 H 1 19.642272 22.724204 16.849299 1.0000 1.0079
1190 2 H 1 18.162792 22.689929 16.908060 1.0000 1.0079
1191 2 H 1 17.487361 24.321357 22.879016 1.0000 1.0079
1192 2 H 1 16.695204 24.955841 21.830691 1.0000 1.0079
1193 2 H 1 20.627156 7.267619 14.980839 1.0000 1.0079
1194 2 H 1 20.143035 6.061545 15.426939 1.0000 1.0079
1195 2 H 1 18.781594 2.083423 14.406046 1.0000 1.0079
1196 2 H 1 18.542480 2.736616 12.976186 1.0000 1.0079
1197 2 H 1 24.010583 11.555621 23.479814 1.0000 1.0079
1198 2 H 1 22.893732 10.821206 22.736726 1.0000 1.0079
1199 2 H 1 23.980760 0.271710 21.171434 1.0000 1.0079
1200 2 H 1 24.470879 0.366892 22.573871 1.0000 1.0079
1201 2 H 1 19.510262 8.128620 24.038995 1.0000 1.0079
1202 2 H 1 18.872586 8.207202 22.679871 1.0000 1.0079
1203 2 H 1 22.922111 12.204414 3.504908 1.0000 1.0079
1204 2 H 1 21.631758 11.960468 2.796570 1.0000 1.0079
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1212 2 H 1 14.841925 9.797355 22.143579 1.0000 1.0079
1213 2 H 1 17.570086 9.912922 21.468896 1.0000 1.0079
1214 2 H 1 18.661452 9.166964 20.762494 1.0000 1.0079
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1217 2 H 1 14.605000 13.145600 16.818261 1.0000 1.0079
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1221 2 H 1 13.658284 24.390447 22.113416 1.0000 1.0079
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1224 2 H 1 20.116670 5.971717 23.004778 1.0000 1.0079
1225 2 H 1 20.477043 5.409932 18.771054 1.0000 1.0079
1226 2 H 1 19.946558 5.781770 20.193591 1.0000 1.0079
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1228 2 H 1 19.149761 3.990893 17.462576 1.0000 1.0079
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1233 2 H 1 16.730956 4.476069 24.826166 1.0000 1.0079
1234 2 H 1 17.593530 3.589787 24.062222 1.0000 1.0079
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1236 2 H 1 18.532697 24.868085 19.830713 1.0000 1.0079
1237 2 H 1 21.961933 11.253275 14.407191 1.0000 1.0079
1238 2 H 1 20.913988 11.558730 15.526950 1.0000 1.0079
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1241 2 H 1 15.280350 7.470009 22.283041 1.0000 1.0079
1242 2 H 1 14.837376 8.027669 20.930655 1.0000 1.0079
1243 2 H 1 13.089784 6.725245 0.362024 1.0000 1.0079
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1246 2 H 1 16.665384 2.569374 18.289024 1.0000 1.0079
1247 2 H 1 11.232865 0.585534 15.222539 1.0000 1.0079
1248 2 H 1 11.741655 -0.558923 16.150671 1.0000 1.0079
1249 2 H 1 7.743292 8.561174 14.500457 1.0000 1.0079
1250 2 H 1 8.168594 7.699542 15.682740 1.0000 1.0079
1251 2 H 1 20.850811 1.121377 15.844216 1.0000 1.0079
1252 2 H 1 22.065941 0.897240 16.589460 1.0000 1.0079
1253 2 H 1 2.157982 5.799191 24.333676 1.0000 1.0079
1254 2 H 1 0.690758 5.666285 24.248579 1.0000 1.0079
1255 2 H 1 15.915550 8.558194 15.779517 1.0000 1.0079
1256 2 H 1 14.510586 8.976338 16.083512 1.0000 1.0079
1257 2 H 1 20.313509 11.246542 23.859382 1.0000 1.0079
1258 2 H 1 21.611319 11.380729 24.518804 1.0000 1.0079
1259 2 H 1 20.220379 5.635986 1.473081 1.0000 1.0079
1260 2 H 1 18.845512 5.175628 0.787132 1.0000 1.0079
1261 2 H 1 23.155446 23.416703 11.512790 1.0000 1.0079
1262 2 H 1 24.342533 23.452500 12.550617 1.0000 1.0079
1263 2 H 1 4.714982 9.522167 14.673370 1.0000 1.0079
1264 2 H 1 4.983433 8.398137 15.527313 1.0000 1.0079
1265 2 H 1 3.735094 0.943869 18.315706 1.0000 1.0079
1266 2 H 1 2.704639 1.308589 19.345272 1.0000 1.0079
1267 2 H 1 18.352584 1.436453 16.481048 1.0000 1.0079
1268 2 H 1 18.827888 0.063341 16.215641 1.0000 1.0079
1269 2 H 1 17.781760 7.265277 20.738170 1.0000 1.0079
1270 2 H 1 16.921134 6.388526 19.911551 1.0000 1.0079
1271 2 H 1 19.224298 7.927858 18.671242 1.0000 1.0079
1272 2 H 1 20.495857 8.901594 18.919664 1.0000 1.0079
1273 2 H 1 21.906251 5.329906 3.129668 1.0000 1.0079
1274 2 H 1 22.845267 5.666263 2.028611 1.0000 1.0079
1275 2 H 1 0.857188 11.869742 24.801274 1.0000 1.0079
1276 2 H 1 1.281991 12.893359 23.643287 1.0000 1.0079
1277 2 H 1 24.247233 -0.090077 17.935865 1.0000 1.0079
1278 2 H 1 24.222468 1.164936 18.640321 1.0000 1.0079
1279 2 H 1 23.522611 11.447203 17.907798 1.0000 1.0079
1280 2 H 1 23.020053 12.675670 17.107786 1.0000 1.0079
1281 2 H 1 16.668329 12.978744 9.207872 1.0000 1.0079
1282 2 H 1 17.973045 13.744949 9.174252 1.0000 1.0079
1283 2 H 1 14.848428 11.981856 7.651058 1.0000 1.0079
1284 2 H 1 16.291702 11.417571 7.465938 1.0000 1.0079
1285 2 H 1 20.541162 20.943295 8.692255 1.0000 1.0079
1286 2 H 1 21.655554 20.538530 9.409405 1.0000 1.0079
1287 2 H 1 23.622471 23.199487 6.740018 1.0000 1.0079
1288 2 H 1 22.951116 23.638697 5.430807 1.0000 1.0079
1289 2 H 1 10.275343 15.004514 1.467952 1.0000 1.0079
1290 2 H 1 11.426011 14.549824 0.680369 1.0000 1.0079
1291 2 H 1 11.707287 16.643170 11.027959 1.0000 1.0079
1292 2 H 1 11.825082 16.393325 9.497475 1.0000 1.0079
1293 2 H 1 9.278044 12.034111 25.415270 1.0000 1.0079
1294 2 H 1 9.677793 13.346972 24.762601 1.0000 1.0079
1295 2 H 1 5.447606 19.760391 7.534104 1.0000 1.0079
1296 2 H 1 6.370304 21.000202 7.534433 1.0000 1.0079
1297 2 H 1 19.249507 14.191429 2.880538 1.0000 1.0079
1298 2 H 1 19.651620 13.006582 3.802708 1.0000 1.0079
1299 2 H 1 4.562656 16.347904 1.952728 1.0000 1.0079
1300 2 H 1 3.551779 16.103115 3.067523 1.0000 1.0079
1301 2 H 1 15.486962 20.500935 0.575241 1.0000 1.0079
1302 2 H 1 16.916051 20.981231 0.530559 1.0000 1.0079
1303 2 H 1 13.109037 17.995555 13.558566 1.0000 1.0079
1304 2 H 1 13.821369 18.099006 12.343861 1.0000 1.0079
1305 2 H 1 15.520709 22.146678 7.523112 1.0000 1.0079
1306 2 H 1 16.882530 21.748903 6.865182 1.0000 1.0079
1307 2 H 1 16.261081 11.864992 21.771350 1.0000 1.0079
1308 2 H 1 16.871319 12.818388 20.847552 1.0000 1.0079
1309 2 H 1 10.336823 18.911348 6.376916 1.0000 1.0079
1310 2 H 1 9.107885 18.036300 6.583953 1.0000 1.0079
1311 2 H 1 19.370242 18.074078 6.498274 1.0000 1.0079
1312 2 H 1 20.613228 17.900671 7.382888 1.0000 1.0079
1313 2 H 1 15.408093 11.742411 15.093748 1.0000 1.0079
1314 2 H 1 14.598594 12.603434 14.203615 1.0000 1.0079
1315 2 H 1 18.427992 11.028940 6.575484 1.0000 1.0079
1316 2 H 1 17.473972 11.174420 5.364426 1.0000 1.0079
1317 2 H 1 13.802035 13.659924 6.063026 1.0000 1.0079
1318 2 H 1 14.479472 12.419329 5.424047 1.0000 1.0079
1319 2 H 1 16.834948 13.197572 6.582490 1.0000 1.0079
1320 2 H 1 17.951154 13.918923 5.923867 1.0000 1.0079
1321 2 H 1 16.028201 15.258455 20.717131 1.0000 1.0079
1322 2 H 1 16.705551 14.845095 19.441304 1.0000 1.0079
1323 2 H 1 13.960792 14.649923 0.919043 1.0000 1.0079
1324 2 H 1 13.562589 13.335100 0.237234 1.0000 1.0079
1325 2 H 1 21.841249 17.616353 5.258693 1.0000 1.0079
1326 2 H 1 22.663459 16.500282 4.454217 1.0000 1.0079
1327 2 H 1 20.595858 5.352418 9.968827 1.0000 1.0079
1328 2 H 1 20.399584 3.869261 10.148968 1.0000 1.0079
1329 2 H 1 14.098849 15.297207 8.059675 1.0000 1.0079
1330 2 H 1 15.407588 14.921029 8.872909 1.0000 1.0079
1331 2 H 1 17.896525 19.513050 6.110425 1.0000 1.0079
1332 2 H 1 17.396295 18.373413 5.292757 1.0000 1.0079
1333 2 H 1 18.519191 19.973987 24.323011 1.0000 1.0079
1334 2 H 1 19.052310 21.172242 23.579693 1.0000 1.0079
1335 2 H 1 6.833213 17.405210 6.869286 1.0000 1.0079
1336 2 H 1 6.885939 18.585592 6.027015 1.0000 1.0079
1337 2 H 1 1.008265 19.852450 -0.647520 1.0000 1.0079
1338 2 H 1 1.010002 18.730536 0.334131 1.0000 1.0079
1339 2 H 1 16.841191 6.353986 13.020453 1.0000 1.0079
1340 2 H 1 15.952425 7.540639 12.840972 1.0000 1.0079
1341 2 H 1 13.814482 23.611496 13.584063 1.0000 1.0079
1342 2 H 1 14.652224 22.821875 14.569828 1.0000 1.0079
1343 2 H 1 14.398787 16.398928 10.146077 1.0000 1.0079
1344 2 H 1 15.008662 16.732776 11.573169 1.0000 1.0079
1345 2 H 1 10.805182 22.198145 5.283793 1.0000 1.0079
1346 2 H 1 11.359503 23.502149 5.991056 1.0000 1.0079
1347 2 H 1 20.995865 12.135939 19.257174 1.0000 1.0079
1348 2 H 1 22.390526 12.304035 20.184071 1.0000 1.0079
1349 2 H 1 16.093825 17.410214 23.402669 1.0000 1.0079
1350 2 H 1 17.291087 17.557775 24.346140 1.0000 1.0079
1351 2 H 1 1.343609 14.745930 2.336068 1.0000 1.0079
1352 2 H 1 2.251709 13.742483 3.054739 1.0000 1.0079
1353 2 H 1 16.239140 19.259394 9.221424 1.0000 1.0079
1354 2 H 1 16.964846 18.398298 8.091101 1.0000 1.0079
1355 2 H 1 17.433636 17.543200 2.870710 1.0000 1.0079
1356 2 H 1 16.646130 18.834971 3.062450 1.0000 1.0079
1357 2 H 1 20.537585 19.398166 5.205036 1.0000 1.0079
1358 2 H 1 21.631979 20.338788 4.928507 1.0000 1.0079
1359 2 H 1 4.345501 17.741305 5.970966 1.0000 1.0079
1360 2 H 1 3.580507 18.877990 5.433911 1.0000 1.0079
1361 2 H 1 17.402709 12.234724 0.983964 1.0000 1.0079
1362 2 H 1 16.934667 12.303625 -0.421133 1.0000 1.0079
1363 2 H 1 16.321010 12.082952 13.095299 1.0000 1.0079
1364 2 H 1 16.525062 11.718908 11.542569 1.0000 1.0079
1365 2 H 1 21.633414 23.904024 3.520876 1.0000 1.0079
1366 2 H 1 22.910812 23.073715 3.379533 1.0000 1.0079
1367 2 H 1 15.715410 16.427609 5.090626 1.0000 1.0079
1368 2 H 1 16.214211 15.352595 6.055343 1.0000 1.0079
1369 2 H 1 9.146273 0.437581 9.240594 1.0000 1.0079
1370 2 H 1 10.282408 -0.584102 9.389957 1.0000 1.0079
1371 2 H 1 13.856137 4.113319 9.171618 1.0000 1.0079
1372 2 H 1 14.000829 3.041525 10.307704 1.0000 1.0079
1373 2 H 1 10.063270 17.566420 22.459754 1.0000 1.0079
1374 2 H 1 11.597683 17.632619 22.490701 1.0000 1.0079
1375 2 H 1 9.675874 16.097494 24.014615 1.0000 1.0079
1376 2 H 1 8.234100 15.989108 23.579431 1.0000 1.0079
1377 2 H 1 17.850400 21.762483 4.869807 1.0000 1.0079
1378 2 H 1 18.983192 22.070846 5.854998 1.0000 1.0079
1379 2 H 1 17.428820 14.386930 22.870522 1.0000 1.0079
1380 2 H 1 16.911929 15.431720 23.992314 1.0000 1.0079
1381 2 H 1 2.590823 22.181781 10.050845 1.0000 1.0079
1382 2 H 1 4.031342 22.424737 10.530915 1.0000 1.0079
1383 2 H 1 16.617183 17.626259 20.008547 1.0000 1.0079
1384 2 H 1 16.579764 18.872517 20.831231 1.0000 1.0079
1385 2 H 1 10.661853 19.153609 15.045223 1.0000 1.0079
1386 2 H 1 11.701670 18.283842 15.715694 1.0000 1.0079
1387 2 H 1 0.091020 21.265746 7.516250 1.0000 1.0079
1388 2 H 1 0.916270 22.237771 8.314274 1.0000 1.0079
1389 2 H 1 18.500898 13.929353 0.178690 1.0000 1.0079
1390 2 H 1 19.620711 13.008285 0.593767 1.0000 1.0079
1391 2 H 1 19.045691 1.320093 23.350235 1.0000 1.0079
1392 2 H 1 19.680683 0.160818 24.119828 1.0000 1.0079
1393 2 H 1 19.791591 17.254290 9.567562 1.0000 1.0079
1394 2 H 1 21.299144 17.450211 9.683557 1.0000 1.0079
1395 2 H 1 15.193312 17.789207 1.009065 1.0000 1.0079
1396 2 H 1 13.990176 18.676137 0.893227 1.0000 1.0079
1397 2 H 1 21.633576 17.633873 2.781772 1.0000 1.0079
1398 2 H 1 21.635989 16.478768 1.769163 1.0000 1.0079
1399 2 H 1 15.072575 17.823569 6.954307 1.0000 1.0079
1400 2 H 1 14.422414 19.011693 7.606781 1.0000 1.0079
1401 2 H 1 22.147689 15.345127 7.009634 1.0000 1.0079
1402 2 H 1 23.504369 14.617318 7.300632 1.0000 1.0079
1403 2 H 1 24.377693 1.825628 8.108747 1.0000 1.0079
1404 2 H 1 23.189368 1.953332 7.185236 1.0000 1.0079
1405 2 H 1 19.550935 16.780319 2.122767 1.0000 1.0079
1406 2 H 1 18.676051 15.586406 1.532529 1.0000 1.0079
1407 2 H 1 19.455256 -0.154581 6.256524 1.0000 1.0079
1408 2 H 1 18.584835 0.685766 7.174164 1.0000 1.0079
1409 2 H 1 6.834356 11.617102 23.099169 1.0000 1.0079
1410 2 H 1 7.539689 12.383037 24.226884 1.0000 1.0079
1411 2 H 1 17.170645 16.151557 17.730781 1.0000 1.0079
1412 2 H 1 17.787041 14.735626 17.639315 1.0000 1.0079
1413 2 H 1 20.626950 21.044163 21.883481 1.0000 1.0079
1414 2 H 1 19.312167 21.827963 21.448407 1.0000 1.0079
1415 2 H 1 20.729086 18.643661 21.619135 1.0000 1.0079
1416 2 H 1 21.767487 18.835600 22.740096 1.0000 1.0079
1417 2 H 1 10.616057 14.918304 14.171530 1.0000 1.0079
1418 2 H 1 11.092587 16.085229 15.047220 1.0000 1.0079
1419 2 H 1 17.127279 21.515132 11.641950 1.0000 1.0079
1420 2 H 1 15.942447 22.178529 12.193105 1.0000 1.0079
1421 2 H 1 22.186216 4.713650 18.196193 1.0000 1.0079
1422 2 H 1 22.895332 4.122381 16.885918 1.0000 1.0079
1423 2 H 1 2.003921 8.663824 0.670290 1.0000 1.0079
1424 2 H 1 1.563168 7.228065 0.996308 1.0000 1.0079
1425 2 H 1 18.831839 12.547116 16.487317 1.0000 1.0079
1426 2 H 1 19.834790 13.623264 16.658536 1.0000 1.0079
1427 2 H 1 5.950107 23.219809 10.617637 1.0000 1.0079
1428 2 H 1 5.042584 24.509140 10.487450 1.0000 1.0079
1429 2 H 1 11.721919 21.135663 10.314899 1.0000 1.0079
1430 2 H 1 13.149167 21.256008 10.816732 1.0000 1.0079
1431 2 H 1 13.814458 22.590758 16.877164 1.0000 1.0079
1432 2 H 1 14.773845 23.680494 16.632078 1.0000 1.0079
1433 2 H 1 20.312776 1.198684 18.684960 1.0000 1.0079
1434 2 H 1 21.744080 1.676521 19.072542 1.0000 1.0079
1435 2 H 1 20.119156 10.811585 3.688679 1.0000 1.0079
1436 2 H 1 20.235923 10.829506 5.267261 1.0000 1.0079
1437 2 H 1 -0.964793 14.771882 1.095379 1.0000 1.0079
1438 2 H 1 0.227334 14.021567 0.411958 1.0000 1.0079
1439 2 H 1 22.670714 20.844563 12.274731 1.0000 1.0079
1440 2 H 1 21.145689 20.977394 12.364136 1.0000 1.0079
1441 2 H 1 9.700286 20.010976 19.563141 1.0000 1.0079
1442 2 H 1 10.481620 19.217866 20.561139 1.0000 1.0079
1443 2 H 1 23.687429 14.873152 10.331344 1.0000 1.0079
1444 2 H 1 22.857262 15.463608 9.163693 1.0000 1.0079
1445 2 H 1 13.099945 15.288268 16.102735 1.0000 1.0079
1446 2 H 1 13.582547 16.336770 15.102220 1.0000 1.0079
1447 2 H 1 12.016811 15.236296 18.569738 1.0000 1.0079
1448 2 H 1 13.200808 14.235326 18.179403 1.0000 1.0079
1449 2 H 1 19.910566 22.609293 11.697335 1.0000 1.0079
1450 2 H 1 19.091263 21.354182 11.082415 1.0000 1.0079
1451 2 H 1 17.571132 17.756001 10.214916 1.0000 1.0079
1452 2 H 1 17.698095 16.431771 11.022205 1.0000 1.0079
1453 2 H 1 21.028956 15.382753 12.788351 1.0000 1.0079
1454 2 H 1 21.928389 15.747589 11.465305 1.0000 1.0079
1455 2 H 1 18.775508 17.593967 16.672333 1.0000 1.0079
1456 2 H 1 17.703164 18.495510 17.250756 1.0000 1.0079
1457 2 H 1 15.882755 16.154026 14.799675 1.0000 1.0079
1458 2 H 1 15.535713 17.478641 14.307395 1.0000 1.0079
1459 2 H 1 20.967318 20.527856 16.490413 1.0000 1.0079
1460 2 H 1 21.222889 21.844503 15.613996 1.0000 1.0079
1461 2 H 1 25.388619 17.750207 7.545919 1.0000 1.0079
1462 2 H 1 23.994773 16.958525 7.478688 1.0000 1.0079
1463 2 H 1 21.161126 16.473153 15.881731 1.0000 1.0079
1464 2 H 1 22.412782 17.431239 15.796427 1.0000 1.0079
1465 2 H 1 19.820060 19.183991 12.776905 1.0000 1.0079
1466 2 H 1 18.825705 18.119190 12.004037 1.0000 1.0079
1467 2 H 1 21.383827 23.377889 6.351161 1.0000 1.0079
1468 2 H 1 20.451535 23.093251 5.192593 1.0000 1.0079
1469 2 H 1 14.123000 23.316044 24.389798 1.0000 1.0079
1470 2 H 1 15.221546 23.667173 23.343381 1.0000 1.0079
1471 2 H 1 24.438068 14.925425 19.127682 1.0000 1.0079
1472 2 H 1 23.996046 15.045113 20.639134 1.0000 1.0079
1473 2 H 1 16.567131 20.715612 17.956526 1.0000 1.0079
1474 2 H 1 15.902578 22.045909 17.727437 1.0000 1.0079
1475 2 H 1 20.244123 15.022423 8.665357 1.0000 1.0079
1476 2 H 1 20.244694 13.963230 7.646761 1.0000 1.0079
1477 2 H 1 17.396563 18.816458 13.484780 1.0000 1.0079
1478 2 H 1 16.405909 20.014023 13.178414 1.0000 1.0079
1479 2 H 1 1.621268 16.337526 25.583074 1.0000 1.0079
1480 2 H 1 2.973604 16.625020 24.930182 1.0000 1.0079
1481 2 H 1 11.875317 2.155641 19.791567 1.0000 1.0079
1482 2 H 1 12.969861 1.739826 20.949174 1.0000 1.0079
1483 2 H 1 18.038939 10.152821 16.532444 1.0000 1.0079
1484 2 H 1 18.587250 10.042524 17.977935 1.0000 1.0079
1485 2 H 1 3.432792 22.643746 21.162169 1.0000 1.0079
1486 2 H 1 2.933051 22.049582 19.922882 1.0000 1.0079
1487 2 H 1 24.989447 12.711438 19.794970 1.0000 1.0079
1488 2 H 1 24.571352 11.992941 21.079448 1.0000 1.0079
1489 2 H 1 19.228293 18.687065 19.155650 1.0000 1.0079
1490 2 H 1 19.196876 20.122649 19.591336 1.0000 1.0079
1491 2 H 1 4.819447 20.174203 3.426854 1.0000 1.0079
1492 2 H 1 4.821357 18.570552 2.963555 1.0000 1.0079
1493 2 H 1 24.942914 19.234960 11.871304 1.0000 1.0079
1494 2 H 1 24.821938 20.690704 11.941896 1.0000 1.0079
1495 2 H 1 23.319524 18.925738 10.209292 1.0000 1.0079
1496 2 H 1 22.047883 19.227314 11.068259 1.0000 1.0079
1497 2 H 1 14.637149 1.168561 16.911771 1.0000 1.0079
1498 2 H 1 13.480180 0.509254 16.321166 1.0000 1.0079
1499 2 H 1 21.182631 22.885009 25.010056 1.0000 1.0079
1500 2 H 1 20.645440 22.986632 23.612500 1.0000 1.0079
1501 2 H 1 20.366120 13.250815 13.945458 1.0000 1.0079
1502 2 H 1 19.168280 14.345603 13.822769 1.0000 1.0079
1503 2 H 1 12.245228 12.833331 13.195211 1.0000 1.0079
1504 2 H 1 13.350279 12.344908 12.378932 1.0000 1.0079
1505 2 H 1 10.123122 22.855692 22.125635 1.0000 1.0079
1506 2 H 1 10.622624 22.465778 20.768601 1.0000 1.0079
1507 2 H 1 18.780506 15.874759 14.947060 1.0000 1.0079
1508 2 H 1 19.228144 17.293330 14.332102 1.0000 1.0079
1509 2 H 1 21.361690 24.711530 21.736219 1.0000 1.0079
1510 2 H 1 22.069827 23.778579 20.639935 1.0000 1.0079
1511 2 H 1 18.213254 20.072391 9.011452 1.0000 1.0079
1512 2 H 1 18.255093 21.558180 8.783983 1.0000 1.0079
1513 2 H 1 14.279346 19.347593 23.702770 1.0000 1.0079
1514 2 H 1 13.087277 20.091801 24.306040 1.0000 1.0079
1515 2 H 1 24.534746 22.878772 -0.582452 1.0000 1.0079
1516 2 H 1 24.226882 23.015889 0.837588 1.0000 1.0079
1517 2 H 1 21.905479 13.835898 16.080076 1.0000 1.0079
1518 2 H 1 21.797703 14.325836 17.600968 1.0000 1.0079
1519 2 H 1 21.955146 23.711987 14.747406 1.0000 1.0079
1520 2 H 1 22.692559 22.759155 13.788996 1.0000 1.0079
1521 2 H 1 22.048402 14.311829 2.192799 1.0000 1.0079
1522 2 H 1 21.752555 14.221548 0.656629 1.0000 1.0079
1523 2 H 1 23.805203 17.740771 14.079125 1.0000 1.0079
1524 2 H 1 23.155950 16.560571 13.211267 1.0000 1.0079
1525 2 H 1 1.346862 1.613083 16.199114 1.0000 1.0079
1526 2 H 1 2.765295 1.379443 15.795811 1.0000 1.0079
1527 2 H 1 16.456347 19.458602 15.691299 1.0000 1.0079
1528 2 H 1 15.445121 18.983768 16.705749 1.0000 1.0079
1529 2 H 1 24.509594 18.662065 21.863512 1.0000 1.0079
1530 2 H 1 23.437982 19.534725 21.222148 1.0000 1.0079
1531 2 H 1 0.399844 21.213044 19.544041 1.0000 1.0079
1532 2 H 1 0.375731 22.292733 20.697039 1.0000 1.0079
1533 2 H 1 14.667559 18.569971 10.377070 1.0000 1.0079
1534 2 H 1 15.025698 20.080948 10.888967 1.0000 1.0079
1535 2 H 1 24.007273 22.747516 16.475451 1.0000 1.0079
1536 2 H 1 24.280614 21.818570 17.624669 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-06
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 50
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: YES
PW_GRID| Cutoff [a.u.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -187 187 Points: 375
PW_GRID| Bounds 2 -187 187 Points: 375
PW_GRID| Bounds 3 -187 187 Points: 375
PW_GRID| Volume element (a.u.^3) 0.1967E-02 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 117710.7 126000 112125
PW_GRID| G-Rays 313.9 336 299
PW_GRID| Real Space Points 117710.7 126000 112125
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -108 107 Points: 216
PW_GRID| Volume element (a.u.^3) 0.1029E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 22494.9 72576 0
PW_GRID| G-Rays 104.1 336 0
PW_GRID| Real Space Points 22494.9 24192 19656
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 33.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -62 62 Points: 125
PW_GRID| Bounds 2 -62 62 Points: 125
PW_GRID| Bounds 3 -62 62 Points: 125
PW_GRID| Volume element (a.u.^3) 0.5310E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4359.7 42000 0
PW_GRID| G-Rays 34.9 336 0
PW_GRID| Real Space Points 4359.7 5000 3500
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 11.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.2779 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 833.1 23184 0
PW_GRID| G-Rays 11.6 322 0
PW_GRID| Real Space Points 833.1 1080 576
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -187 187 Points: 375
RS_GRID| Bounds 2 -187 187 Points: 375
RS_GRID| Bounds 3 -187 187 Points: 375
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 30
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 30
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 30
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 113.6 114 113
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 106.9 107 106
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 106.9 107 106
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
RS_GRID| Bounds 3 -108 107 Points: 216
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 94.9 95 94
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 91.0 91 91
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 91.0 91 91
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -62 62 Points: 125
RS_GRID| Bounds 2 -62 62 Points: 125
RS_GRID| Bounds 3 -62 62 Points: 125
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.3400000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 4.5000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 12
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 7
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 1200
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 H2O-512-pos-1.xyz
MD_PAR| Velocities 1 H2O-512-vel-1.xyz
MD_PAR| Energies 1 H2O-512-1.ener
MD_PAR| Dump 1 H2O-512-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.11082853428E+09 6.18870107374E+09 6.32043219736E+09
ROT| x 0.188215662435 0.901843423320 0.388912977707
ROT| y 0.692655258893 0.158846825206 -0.703559790245
ROT| z 0.696278361535 -0.401803591244 0.594769129429
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 1536
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 0
DOF| Degrees of freedom 4608
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 305.237353
MD_VEL| COM velocity 0.0000000961 0.0000038564 -0.0000130105
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 20480
Number of independent orbital functions: 20480
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.714098 -15.577417602312
2 0.617402 -15.588004485782
3 0.168684E-01 -15.660920395497
4 0.103349E-02 -15.660976149357
5 0.112538E-04 -15.660976342212
6 0.538405E-05 -15.660976342229
7 0.529023E-09 -15.660976342234
Energy components [Hartree] Total Energy :: -15.660976342234
Band Energy :: -3.005312179261
Kinetic Energy :: 11.782554603410
Potential Energy :: -27.443530945644
Virial (-V/T) :: 2.329166455779
Core Energy :: -26.143845656268
XC Energy :: -3.154036739224
Coulomb Energy :: 13.636906053258
Total Pseudopotential Energy :: -37.961566666561
Local Pseudopotential Energy :: -39.235818631229
Nonlocal Pseudopotential Energy :: 1.274251964668
Confinement :: 0.351664068829
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.864536 -23.525227
1 1 4.000 -0.319060 -8.682062
Total Electron Density at R=0: 0.000004
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.361614E-02 -0.424474259326
2 0.454867E-03 -0.424488797133
3 0.158906E-04 -0.424489029456
4 0.539455E-08 -0.424489029737
Energy components [Hartree] Total Energy :: -0.424489029737
Band Energy :: -0.197884389322
Kinetic Energy :: 0.463980270695
Potential Energy :: -0.888469300432
Virial (-V/T) :: 1.914885947845
Core Energy :: -0.480083084940
XC Energy :: -0.245552111906
Coulomb Energy :: 0.301146167109
Total Pseudopotential Energy :: -0.962934369406
Local Pseudopotential Energy :: -0.962934369406
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188710137705
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197884 -5.384708
Total Electron Density at R=0: 0.235264
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
4096 4096.000 1.000
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ cp_fm_cholesky.F:104 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: H2O-512-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 448
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-09-07 17:10:31.941
***** ** *** *** ** PROGRAM STARTED ON cm4r13c02s01
** **** ****** PROGRAM STARTED BY di35heh
***** ** ** ** ** PROGRAM PROCESS ID 81648
**** ** ******* ** PROGRAM STARTED IN /dss/dsshome1/03/di35heh/H2O-512/pw6b
95d3/HF_34/H2O/md1
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number:
CP2K| cp2kflags: omp libint fftw3 fftw3_mkl libxc parallel scalapack xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2025-08-01 16:39:38
CP2K| Program compiled on cm4devel
CP2K| Program compiled for x86_64
CP2K| Data directory path /dss/lrzsys/sys/spack/release/24.4.0/opt/icelake/c
CP2K| Input file name H2O_512.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-512
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 448
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8480+
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527995972 527995924 527996000 527995963
MEMORY| MemFree 474775812 468391308 476643060 473150419
MEMORY| Buffers 1156 1120 1164 1141
MEMORY| Cached 10338928 8252544 17983524 12739620
MEMORY| Slab 1577932 1522040 1871512 1709138
MEMORY| SReclaimable 292248 262736 367424 317009
MEMORY| MemLikelyFree 485408144 483121584 491143404 486208189
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 15369.530104
CELL_TOP| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_TOP| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_TOP| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 15369.530104
CELL| Vector a [angstrom]: 24.863 0.000 0.000 |a| = 24.863000
CELL| Vector b [angstrom]: 0.000 24.863 0.000 |b| = 24.863000
CELL| Vector c [angstrom]: 0.000 0.000 24.863 |c| = 24.863000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 15369.530104
CELL_REF| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_REF| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_REF| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_MGGA_XC_PW6B95:
FUNCTIONAL| [1] Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005),
FUNCTIONAL| doi: 10.1021/jp050536c
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| a1 Damping Factor: 0.4145
vdW POTENTIAL| s8 Scaling Factor: 1.2177
vdW POTENTIAL| a2 Damping Factor: 4.8593
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 400.0
QS| Multi grid cutoff [a.u.]: 1) grid level 400.0
QS| 2) grid level 133.3
QS| 3) grid level 44.4
QS| 4) grid level 14.8
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 40.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-06
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-14
QS| eps_rho_gspace: 1.0E-12
QS| eps_rho_rspace: 1.0E-12
QS| eps_gvg_rspace: 1.0E-06
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-08
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 512
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 4s 12.015955 1.228006
5.108150 1.271453
2.048398 -0.537390
0.832382 -1.759282
0.352316 1.533697
0.142977 -0.562509
0.046761 0.081954
1 4 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 5 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 6 5px 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5py 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 6 5pz 12.015955 -0.063722
5.108150 0.363638
2.048398 0.015152
0.832382 -0.083580
0.352316 0.692078
0.142977 -0.184312
0.046761 0.007664
1 7 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 7 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 7 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 8 5dx2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dxy 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dxz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dy2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
1 8 5dyz 12.015955 -3.698665
5.108150 1.007608
2.048398 -2.255983
0.832382 0.169945
0.352316 0.505906
0.142977 -0.038155
0.046761 -0.006574
1 8 5dz2 12.015955 -2.135425
5.108150 0.581743
2.048398 -1.302492
0.832382 0.098118
0.352316 0.292085
0.142977 -0.022029
0.046761 -0.003795
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 8
Number of spherical basis functions: 8
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.270610 0.267404
2 1 1s 0.884930 0.707256
8.504090 -0.906597
3 1 1px 0.310400 0.330250
3 1 1py 0.310400 0.330250
3 1 1pz 0.310400 0.330250
4 1 1px 1.382560 1.756990
6.082640 3.818529
4 1 1py 1.382560 1.756990
6.082640 3.818529
4 1 1pz 1.382560 1.756990
6.082640 3.818529
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE0-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.214783
Electronic configuration (s p d ...): 2 4 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.246710 -16.655333 2.508548
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.221002 18.343705
2. Atomic kind: H Number of atoms: 1024
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 9
Number of spherical basis functions: 9
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 11.478000 -0.079256
3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 4s 11.478000 -0.246880
3.700759 0.023016
1.446884 -1.109374
0.716815 1.524652
0.247919 -0.227968
0.066918 -0.037343
0.021708 0.005696
1 4 3px 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3py 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3pz 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 5 4px 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4py 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4pz 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 2
Number of spherical basis functions: 2
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.404894
3.585030 0.334062
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 1536
- Shell sets: 1536
- Shells: 9216
- Primitive Cartesian functions: 10752
- Cartesian basis functions: 21504
- Spherical basis functions: 20480
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 4096
- Shells: 4096
- Primitive Cartesian functions: 6144
- Cartesian basis functions: 6144
- Spherical basis functions: 6144
Maximum angular momentum 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 5.286865 6.529745 6.978869 6.0000 15.9994
2 1 O 8 4.706213 4.912410 8.980763 6.0000 15.9994
3 1 O 8 3.878767 17.726590 16.685857 6.0000 15.9994
4 1 O 8 10.861090 14.127842 12.725370 6.0000 15.9994
5 1 O 8 22.448412 5.856242 5.882850 6.0000 15.9994
6 1 O 8 24.325191 1.176189 9.847841 6.0000 15.9994
7 1 O 8 2.300744 23.283060 5.971121 6.0000 15.9994
8 1 O 8 14.291984 5.760217 5.362569 6.0000 15.9994
9 1 O 8 11.811800 2.739450 13.116535 6.0000 15.9994
10 1 O 8 9.707315 11.524470 5.360725 6.0000 15.9994
11 1 O 8 2.436340 9.326104 22.041827 6.0000 15.9994
12 1 O 8 2.437958 11.382476 6.558257 6.0000 15.9994
13 1 O 8 2.989175 11.390133 1.923144 6.0000 15.9994
14 1 O 8 8.834255 3.567118 20.986454 6.0000 15.9994
15 1 O 8 16.263637 1.245004 4.771604 6.0000 15.9994
16 1 O 8 1.905384 9.361713 9.595068 6.0000 15.9994
17 1 O 8 7.132080 1.168611 12.362869 6.0000 15.9994
18 1 O 8 7.542192 4.771301 4.423329 6.0000 15.9994
19 1 O 8 4.373160 1.633539 4.403518 6.0000 15.9994
20 1 O 8 6.639182 3.276062 8.274943 6.0000 15.9994
21 1 O 8 24.822276 10.829935 1.696638 6.0000 15.9994
22 1 O 8 5.529372 4.096514 21.872918 6.0000 15.9994
23 1 O 8 6.170836 6.350069 2.110243 6.0000 15.9994
24 1 O 8 7.959517 6.968684 7.875507 6.0000 15.9994
25 1 O 8 2.196398 3.879689 9.524090 6.0000 15.9994
26 1 O 8 6.843797 15.969988 4.198898 6.0000 15.9994
27 1 O 8 8.068704 9.956944 6.887764 6.0000 15.9994
28 1 O 8 11.576994 10.813962 3.234543 6.0000 15.9994
29 1 O 8 6.957405 11.489665 2.881642 6.0000 15.9994
30 1 O 8 6.056516 12.650344 13.408002 6.0000 15.9994
31 1 O 8 5.297707 17.012147 14.546188 6.0000 15.9994
32 1 O 8 7.990013 7.596992 3.823412 6.0000 15.9994
33 1 O 8 1.976978 6.692090 7.678486 6.0000 15.9994
34 1 O 8 11.900637 1.889049 0.645005 6.0000 15.9994
35 1 O 8 23.522076 3.918022 10.308400 6.0000 15.9994
36 1 O 8 17.477264 24.771349 8.659722 6.0000 15.9994
37 1 O 8 5.733434 12.183500 8.347300 6.0000 15.9994
38 1 O 8 4.658882 24.389513 2.719439 6.0000 15.9994
39 1 O 8 11.466617 6.533918 7.970244 6.0000 15.9994
40 1 O 8 16.921077 2.884957 9.046384 6.0000 15.9994
41 1 O 8 7.343357 2.214133 3.708930 6.0000 15.9994
42 1 O 8 11.820922 2.810538 9.547677 6.0000 15.9994
43 1 O 8 10.155994 14.081250 8.901946 6.0000 15.9994
44 1 O 8 6.456907 3.618585 1.086783 6.0000 15.9994
45 1 O 8 1.171298 0.843898 5.187216 6.0000 15.9994
46 1 O 8 4.646277 10.652489 11.701139 6.0000 15.9994
47 1 O 8 8.108131 25.236133 0.826655 6.0000 15.9994
48 1 O 8 1.678556 2.527684 22.285017 6.0000 15.9994
49 1 O 8 0.622979 8.773470 4.066538 6.0000 15.9994
50 1 O 8 10.180341 2.137575 3.176699 6.0000 15.9994
51 1 O 8 8.332523 4.804296 10.251293 6.0000 15.9994
52 1 O 8 23.614242 4.009721 0.159968 6.0000 15.9994
53 1 O 8 3.147680 13.231962 8.626412 6.0000 15.9994
54 1 O 8 8.919723 11.843703 11.268555 6.0000 15.9994
55 1 O 8 10.244414 23.272661 3.075867 6.0000 15.9994
56 1 O 8 1.317786 6.153787 4.465202 6.0000 15.9994
57 1 O 8 11.965446 4.041937 7.214908 6.0000 15.9994
58 1 O 8 21.583352 1.561512 2.250079 6.0000 15.9994
59 1 O 8 10.284599 14.255783 5.520400 6.0000 15.9994
60 1 O 8 8.960285 4.489162 6.807402 6.0000 15.9994
61 1 O 8 8.070548 7.861415 10.222765 6.0000 15.9994
62 1 O 8 10.919061 11.570922 9.661449 6.0000 15.9994
63 1 O 8 6.221911 9.530391 4.981063 6.0000 15.9994
64 1 O 8 12.963018 14.959203 4.992540 6.0000 15.9994
65 1 O 8 0.763398 7.129766 20.450741 6.0000 15.9994
66 1 O 8 1.295243 11.863131 16.011471 6.0000 15.9994
67 1 O 8 23.413041 13.109267 12.386488 6.0000 15.9994
68 1 O 8 6.871684 10.272538 21.988317 6.0000 15.9994
69 1 O 8 1.699091 2.705006 19.784644 6.0000 15.9994
70 1 O 8 6.745980 4.853546 12.631733 6.0000 15.9994
71 1 O 8 6.872915 22.727340 22.564089 6.0000 15.9994
72 1 O 8 13.441540 5.451359 18.408118 6.0000 15.9994
73 1 O 8 9.651561 2.500607 -0.623980 6.0000 15.9994
74 1 O 8 8.705394 8.083299 21.341746 6.0000 15.9994
75 1 O 8 0.787260 3.958941 14.272539 6.0000 15.9994
76 1 O 8 22.110919 9.607456 19.102252 6.0000 15.9994
77 1 O 8 7.836766 14.144880 11.787019 6.0000 15.9994
78 1 O 8 8.308743 4.694284 14.775572 6.0000 15.9994
79 1 O 8 1.846817 24.032884 17.727616 6.0000 15.9994
80 1 O 8 6.130267 7.371608 18.553399 6.0000 15.9994
81 1 O 8 21.614028 23.464882 18.949551 6.0000 15.9994
82 1 O 8 8.733348 24.622186 18.459543 6.0000 15.9994
83 1 O 8 2.400196 17.819887 20.363863 6.0000 15.9994
84 1 O 8 5.391151 0.330673 0.007190 6.0000 15.9994
85 1 O 8 6.879758 10.590286 10.180198 6.0000 15.9994
86 1 O 8 2.555420 9.758826 13.838607 6.0000 15.9994
87 1 O 8 12.973283 10.804146 18.119275 6.0000 15.9994
88 1 O 8 3.607923 9.528610 18.831483 6.0000 15.9994
89 1 O 8 2.207114 23.608820 22.314828 6.0000 15.9994
90 1 O 8 8.763813 17.656716 17.057107 6.0000 15.9994
91 1 O 8 6.783314 10.651270 17.003114 6.0000 15.9994
92 1 O 8 11.480688 5.610332 16.660179 6.0000 15.9994
93 1 O 8 9.959522 7.777417 17.681829 6.0000 15.9994
94 1 O 8 5.023049 8.062236 22.308745 6.0000 15.9994
95 1 O 8 22.117065 8.640241 1.215433 6.0000 15.9994
96 1 O 8 5.977178 10.024802 19.401261 6.0000 15.9994
97 1 O 8 2.456564 14.258214 15.276769 6.0000 15.9994
98 1 O 8 5.990688 20.914262 19.567580 6.0000 15.9994
99 1 O 8 4.961575 23.597824 14.508935 6.0000 15.9994
100 1 O 8 13.069915 3.433638 15.529875 6.0000 15.9994
101 1 O 8 23.195373 14.065053 14.951755 6.0000 15.9994
102 1 O 8 5.878014 1.857398 20.447553 6.0000 15.9994
103 1 O 8 12.526280 12.125287 20.476347 6.0000 15.9994
104 1 O 8 11.296690 8.899248 24.235964 6.0000 15.9994
105 1 O 8 7.835375 5.811136 17.186481 6.0000 15.9994
106 1 O 8 4.385148 23.120477 23.541753 6.0000 15.9994
107 1 O 8 9.494711 13.946854 16.946963 6.0000 15.9994
108 1 O 8 4.393781 6.082063 20.415896 6.0000 15.9994
109 1 O 8 24.000758 3.032222 19.493658 6.0000 15.9994
110 1 O 8 24.687721 9.171139 23.399412 6.0000 15.9994
111 1 O 8 8.962751 1.100689 21.895916 6.0000 15.9994
112 1 O 8 0.845025 4.789709 11.605636 6.0000 15.9994
113 1 O 8 23.402535 6.847871 16.085369 6.0000 15.9994
114 1 O 8 10.944849 1.506928 18.522221 6.0000 15.9994
115 1 O 8 11.265937 4.594992 1.878610 6.0000 15.9994
116 1 O 8 5.597589 6.721950 11.187262 6.0000 15.9994
117 1 O 8 0.274124 5.280873 22.421578 6.0000 15.9994
118 1 O 8 4.542985 8.499858 2.191878 6.0000 15.9994
119 1 O 8 16.785459 1.425226 1.570354 6.0000 15.9994
120 1 O 8 4.120028 16.482729 10.177823 6.0000 15.9994
121 1 O 8 7.789910 5.678769 22.268569 6.0000 15.9994
122 1 O 8 5.298363 22.890643 17.868653 6.0000 15.9994
123 1 O 8 10.873330 11.685325 16.204016 6.0000 15.9994
124 1 O 8 2.293563 9.410472 16.562034 6.0000 15.9994
125 1 O 8 4.282847 5.725718 24.289004 6.0000 15.9994
126 1 O 8 10.468989 13.819753 21.817814 6.0000 15.9994
127 1 O 8 9.085858 3.591340 18.333073 6.0000 15.9994
128 1 O 8 16.342652 6.825427 23.751630 6.0000 15.9994
129 1 O 8 23.120239 19.209698 14.921625 6.0000 15.9994
130 1 O 8 24.076185 22.191996 22.694931 6.0000 15.9994
131 1 O 8 4.149580 4.762048 4.897066 6.0000 15.9994
132 1 O 8 11.841911 25.246413 6.982409 6.0000 15.9994
133 1 O 8 3.169839 20.644000 23.592719 6.0000 15.9994
134 1 O 8 4.991079 16.232175 0.142303 6.0000 15.9994
135 1 O 8 22.331245 8.134091 13.711397 6.0000 15.9994
136 1 O 8 12.750555 24.098608 3.433616 6.0000 15.9994
137 1 O 8 8.669332 12.177739 14.193498 6.0000 15.9994
138 1 O 8 12.244378 16.844344 7.785824 6.0000 15.9994
139 1 O 8 4.406430 1.889897 6.931315 6.0000 15.9994
140 1 O 8 24.357173 19.804520 4.157946 6.0000 15.9994
141 1 O 8 12.129989 2.306454 5.096812 6.0000 15.9994
142 1 O 8 8.427231 8.600298 0.966284 6.0000 15.9994
143 1 O 8 19.971220 9.980117 6.673195 6.0000 15.9994
144 1 O 8 1.995831 3.595858 5.577672 6.0000 15.9994
145 1 O 8 25.224880 17.808349 10.535864 6.0000 15.9994
146 1 O 8 7.386195 22.217449 13.762828 6.0000 15.9994
147 1 O 8 4.270090 11.531468 4.376207 6.0000 15.9994
148 1 O 8 23.485393 15.013825 3.936103 6.0000 15.9994
149 1 O 8 9.493046 20.011959 1.197039 6.0000 15.9994
150 1 O 8 5.214374 14.232784 19.552965 6.0000 15.9994
151 1 O 8 2.498256 24.315467 0.787505 6.0000 15.9994
152 1 O 8 10.094022 18.961416 9.676438 6.0000 15.9994
153 1 O 8 19.680318 10.242548 2.007862 6.0000 15.9994
154 1 O 8 6.703562 22.827646 6.940202 6.0000 15.9994
155 1 O 8 13.336866 22.849937 1.121737 6.0000 15.9994
156 1 O 8 8.166035 16.848578 14.200038 6.0000 15.9994
157 1 O 8 9.544705 15.842330 3.161374 6.0000 15.9994
158 1 O 8 9.757964 21.308389 10.639627 6.0000 15.9994
159 1 O 8 3.576446 0.527320 12.692743 6.0000 15.9994
160 1 O 8 16.706851 15.132694 11.576222 6.0000 15.9994
161 1 O 8 4.692968 21.881970 4.249918 6.0000 15.9994
162 1 O 8 14.610040 14.869727 2.786608 6.0000 15.9994
163 1 O 8 6.045341 13.426144 4.568981 6.0000 15.9994
164 1 O 8 7.425686 14.380029 8.846767 6.0000 15.9994
165 1 O 8 23.648782 21.841637 2.178829 6.0000 15.9994
166 1 O 8 0.314455 10.174588 12.600486 6.0000 15.9994
167 1 O 8 14.598598 0.453475 7.547235 6.0000 15.9994
168 1 O 8 10.612117 18.025203 12.242460 6.0000 15.9994
169 1 O 8 2.041090 18.648946 8.225614 6.0000 15.9994
170 1 O 8 2.383588 12.264296 11.133533 6.0000 15.9994
171 1 O 8 11.314074 18.678941 2.993889 6.0000 15.9994
172 1 O 8 2.306426 19.837137 4.483043 6.0000 15.9994
173 1 O 8 23.573039 20.236461 6.934349 6.0000 15.9994
174 1 O 8 4.166940 24.088574 7.631729 6.0000 15.9994
175 1 O 8 6.031716 21.882309 11.203299 6.0000 15.9994
176 1 O 8 23.999619 12.675991 4.823335 6.0000 15.9994
177 1 O 8 24.627646 20.054483 18.230892 6.0000 15.9994
178 1 O 8 5.297782 16.319245 7.814167 6.0000 15.9994
179 1 O 8 14.096440 1.840153 11.805565 6.0000 15.9994
180 1 O 8 3.178186 15.694675 18.458026 6.0000 15.9994
181 1 O 8 7.430968 0.919764 8.679389 6.0000 15.9994
182 1 O 8 10.815737 0.172486 12.686546 6.0000 15.9994
183 1 O 8 15.984025 12.029584 3.714594 6.0000 15.9994
184 1 O 8 19.053315 17.986621 24.387131 6.0000 15.9994
185 1 O 8 6.581294 16.681239 11.229583 6.0000 15.9994
186 1 O 8 1.856013 13.259525 19.051432 6.0000 15.9994
187 1 O 8 13.398362 17.814243 3.974532 6.0000 15.9994
188 1 O 8 2.734901 1.254170 10.165330 6.0000 15.9994
189 1 O 8 3.057799 22.137622 15.730965 6.0000 15.9994
190 1 O 8 10.208724 5.033534 12.646436 6.0000 15.9994
191 1 O 8 7.245858 19.326056 10.408595 6.0000 15.9994
192 1 O 8 13.484691 22.300133 7.757366 6.0000 15.9994
193 1 O 8 6.936143 13.503201 17.371577 6.0000 15.9994
194 1 O 8 4.775146 15.534028 21.802322 6.0000 15.9994
195 1 O 8 7.448273 20.843835 3.098319 6.0000 15.9994
196 1 O 8 14.500898 1.499305 24.955624 6.0000 15.9994
197 1 O 8 25.020019 15.570469 16.987856 6.0000 15.9994
198 1 O 8 23.955549 14.905973 22.473173 6.0000 15.9994
199 1 O 8 5.351879 14.437966 15.359489 6.0000 15.9994
200 1 O 8 13.838340 15.979346 20.877014 6.0000 15.9994
201 1 O 8 9.467251 10.951962 1.645442 6.0000 15.9994
202 1 O 8 11.338544 17.064602 18.253373 6.0000 15.9994
203 1 O 8 3.454020 17.343037 12.758045 6.0000 15.9994
204 1 O 8 22.289913 18.790150 18.356138 6.0000 15.9994
205 1 O 8 4.434021 6.906793 16.254904 6.0000 15.9994
206 1 O 8 7.242952 2.365239 14.720672 6.0000 15.9994
207 1 O 8 19.266076 17.072339 21.876570 6.0000 15.9994
208 1 O 8 1.205058 18.396847 16.851497 6.0000 15.9994
209 1 O 8 21.592936 9.642740 22.003155 6.0000 15.9994
210 1 O 8 9.299286 11.497709 20.415557 6.0000 15.9994
211 1 O 8 1.835061 14.028509 22.265646 6.0000 15.9994
212 1 O 8 5.798130 9.138929 0.056499 6.0000 15.9994
213 1 O 8 8.732576 0.701852 5.672774 6.0000 15.9994
214 1 O 8 3.200408 20.104890 12.228712 6.0000 15.9994
215 1 O 8 8.421283 20.692707 18.481486 6.0000 15.9994
216 1 O 8 10.691734 22.350955 0.712005 6.0000 15.9994
217 1 O 8 1.290137 5.866835 16.003480 6.0000 15.9994
218 1 O 8 4.946288 20.271286 16.735622 6.0000 15.9994
219 1 O 8 13.523563 24.414307 10.408717 6.0000 15.9994
220 1 O 8 10.187640 22.436356 13.110148 6.0000 15.9994
221 1 O 8 10.403422 21.132122 15.493939 6.0000 15.9994
222 1 O 8 3.294128 2.044133 24.509687 6.0000 15.9994
223 1 O 8 22.381471 20.023069 25.083983 6.0000 15.9994
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830 2 H 1 4.142390 -0.169361 13.090700 1.0000 1.0079
831 2 H 1 16.762767 14.418743 10.934169 1.0000 1.0079
832 2 H 1 16.926973 14.756104 12.387605 1.0000 1.0079
833 2 H 1 4.530224 22.685807 3.789374 1.0000 1.0079
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835 2 H 1 13.935689 14.699796 3.461819 1.0000 1.0079
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862 2 H 1 6.699929 21.931491 11.913386 1.0000 1.0079
863 2 H 1 24.917981 12.576085 4.626829 1.0000 1.0079
864 2 H 1 23.781776 11.976612 5.566849 1.0000 1.0079
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866 2 H 1 25.380324 19.597301 17.769201 1.0000 1.0079
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871 2 H 1 3.617714 16.228179 17.799973 1.0000 1.0079
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873 2 H 1 6.986177 1.820340 8.691925 1.0000 1.0079
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876 2 H 1 11.276300 0.986363 12.761322 1.0000 1.0079
877 2 H 1 16.161276 12.851804 3.331011 1.0000 1.0079
878 2 H 1 15.280354 11.699190 3.185154 1.0000 1.0079
879 2 H 1 19.292235 17.767404 23.477668 1.0000 1.0079
880 2 H 1 19.645574 17.532023 25.024445 1.0000 1.0079
881 2 H 1 6.741904 17.597125 10.928791 1.0000 1.0079
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883 2 H 1 1.711942 12.873014 18.207038 1.0000 1.0079
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886 2 H 1 13.997544 17.815680 3.188001 1.0000 1.0079
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888 2 H 1 3.021418 1.109848 11.047378 1.0000 1.0079
889 2 H 1 2.200247 22.053686 15.273411 1.0000 1.0079
890 2 H 1 2.906338 22.790367 16.422061 1.0000 1.0079
891 2 H 1 10.621090 5.848571 12.623938 1.0000 1.0079
892 2 H 1 10.864932 4.347591 12.522312 1.0000 1.0079
893 2 H 1 8.155295 19.491566 10.571086 1.0000 1.0079
894 2 H 1 7.050857 19.579047 9.542834 1.0000 1.0079
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896 2 H 1 12.741406 22.170879 7.159865 1.0000 1.0079
897 2 H 1 6.798221 12.572654 17.234958 1.0000 1.0079
898 2 H 1 7.810684 13.730911 17.337814 1.0000 1.0079
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901 2 H 1 6.622139 20.478391 3.108880 1.0000 1.0079
902 2 H 1 7.980258 20.394084 2.424686 1.0000 1.0079
903 2 H 1 15.168980 1.558189 25.670924 1.0000 1.0079
904 2 H 1 14.477456 0.604734 24.599293 1.0000 1.0079
905 2 H 1 24.157444 15.482130 16.736421 1.0000 1.0079
906 2 H 1 25.629573 15.163823 16.375372 1.0000 1.0079
907 2 H 1 23.087966 14.768309 22.795779 1.0000 1.0079
908 2 H 1 24.417909 14.104754 22.706404 1.0000 1.0079
909 2 H 1 5.889203 14.289997 16.127766 1.0000 1.0079
910 2 H 1 5.528018 13.735165 14.703087 1.0000 1.0079
911 2 H 1 13.443518 15.367330 20.187058 1.0000 1.0079
912 2 H 1 13.249798 15.935335 21.649091 1.0000 1.0079
913 2 H 1 10.272896 10.939040 2.127883 1.0000 1.0079
914 2 H 1 9.282931 10.097980 1.242048 1.0000 1.0079
915 2 H 1 11.191622 17.820190 18.779318 1.0000 1.0079
916 2 H 1 10.505189 16.940295 17.789461 1.0000 1.0079
917 2 H 1 2.749516 16.766493 13.084428 1.0000 1.0079
918 2 H 1 4.215790 17.383861 13.390047 1.0000 1.0079
919 2 H 1 21.475821 19.116492 18.713082 1.0000 1.0079
920 2 H 1 22.109679 17.929644 18.009956 1.0000 1.0079
921 2 H 1 4.764462 6.042631 16.096102 1.0000 1.0079
922 2 H 1 3.489383 6.853167 16.313501 1.0000 1.0079
923 2 H 1 7.560671 1.825945 14.001695 1.0000 1.0079
924 2 H 1 6.348549 2.527895 14.429984 1.0000 1.0079
925 2 H 1 19.752855 16.434564 21.382517 1.0000 1.0079
926 2 H 1 18.482180 17.290445 21.448187 1.0000 1.0079
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928 2 H 1 2.148871 18.391409 16.803207 1.0000 1.0079
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930 2 H 1 21.229298 8.943884 22.478223 1.0000 1.0079
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933 2 H 1 2.505766 14.689462 22.461928 1.0000 1.0079
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937 2 H 1 8.661788 -0.131474 5.258119 1.0000 1.0079
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940 2 H 1 3.734692 20.515032 12.859767 1.0000 1.0079
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949 2 H 1 12.903700 23.760477 10.458272 1.0000 1.0079
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951 2 H 1 10.660000 23.216480 12.781954 1.0000 1.0079
952 2 H 1 10.074467 21.847776 12.372586 1.0000 1.0079
953 2 H 1 10.320053 21.618405 14.677952 1.0000 1.0079
954 2 H 1 9.539761 21.004800 15.908965 1.0000 1.0079
955 2 H 1 2.684583 1.484914 25.048898 1.0000 1.0079
956 2 H 1 3.237411 2.882283 24.945862 1.0000 1.0079
957 2 H 1 21.612619 19.505620 24.894492 1.0000 1.0079
958 2 H 1 23.053768 19.398838 24.909554 1.0000 1.0079
959 2 H 1 11.636215 14.953638 22.607444 1.0000 1.0079
960 2 H 1 12.665229 15.276869 23.785811 1.0000 1.0079
961 2 H 1 9.869482 23.005470 7.413779 1.0000 1.0079
962 2 H 1 8.376874 23.055094 7.942128 1.0000 1.0079
963 2 H 1 9.474971 10.930874 18.774445 1.0000 1.0079
964 2 H 1 9.606503 9.538167 18.118305 1.0000 1.0079
965 2 H 1 16.537996 13.890116 14.572395 1.0000 1.0079
966 2 H 1 17.858439 14.137322 15.209928 1.0000 1.0079
967 2 H 1 11.602776 7.642697 22.278403 1.0000 1.0079
968 2 H 1 12.893019 7.483007 21.475879 1.0000 1.0079
969 2 H 1 0.678122 20.887991 13.941479 1.0000 1.0079
970 2 H 1 0.723893 22.387342 14.202572 1.0000 1.0079
971 2 H 1 8.558353 15.383399 20.031760 1.0000 1.0079
972 2 H 1 9.463359 14.495101 19.124675 1.0000 1.0079
973 2 H 1 13.630755 17.429196 16.981395 1.0000 1.0079
974 2 H 1 13.491167 18.753388 17.798501 1.0000 1.0079
975 2 H 1 11.656299 21.097136 23.139820 1.0000 1.0079
976 2 H 1 10.884358 19.851987 23.571956 1.0000 1.0079
977 2 H 1 3.384393 12.237547 20.513311 1.0000 1.0079
978 2 H 1 2.953161 11.008207 21.357453 1.0000 1.0079
979 2 H 1 4.920922 11.937472 24.221912 1.0000 1.0079
980 2 H 1 3.845201 11.629773 23.290972 1.0000 1.0079
981 2 H 1 6.275299 18.774982 24.272542 1.0000 1.0079
982 2 H 1 5.467116 19.318544 25.496903 1.0000 1.0079
983 2 H 1 6.743840 20.065841 15.948958 1.0000 1.0079
984 2 H 1 7.710813 19.484369 15.016763 1.0000 1.0079
985 2 H 1 22.542204 17.397814 25.000773 1.0000 1.0079
986 2 H 1 23.529659 17.377054 23.840113 1.0000 1.0079
987 2 H 1 6.707984 23.929126 3.789873 1.0000 1.0079
988 2 H 1 7.444828 22.540374 3.755603 1.0000 1.0079
989 2 H 1 6.947183 13.904888 23.206334 1.0000 1.0079
990 2 H 1 6.298548 15.038448 22.419475 1.0000 1.0079
991 2 H 1 20.622476 15.808956 5.755411 1.0000 1.0079
992 2 H 1 20.229877 14.469589 5.306265 1.0000 1.0079
993 2 H 1 5.012868 -0.022372 15.728208 1.0000 1.0079
994 2 H 1 5.484879 1.015907 16.847075 1.0000 1.0079
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996 2 H 1 9.843344 23.523464 18.751583 1.0000 1.0079
997 2 H 1 13.869334 19.341763 21.166518 1.0000 1.0079
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999 2 H 1 7.754764 24.390260 15.186604 1.0000 1.0079
1000 2 H 1 7.802154 25.793031 15.729640 1.0000 1.0079
1001 2 H 1 1.327998 16.987501 23.346348 1.0000 1.0079
1002 2 H 1 0.330882 16.341911 22.453524 1.0000 1.0079
1003 2 H 1 9.901381 23.414940 24.289599 1.0000 1.0079
1004 2 H 1 8.777722 24.318206 24.455843 1.0000 1.0079
1005 2 H 1 7.119254 17.450404 20.061145 1.0000 1.0079
1006 2 H 1 8.559916 17.785405 19.616903 1.0000 1.0079
1007 2 H 1 1.984842 20.659132 11.099617 1.0000 1.0079
1008 2 H 1 1.645880 19.967506 9.726950 1.0000 1.0079
1009 2 H 1 8.189281 19.602802 23.171315 1.0000 1.0079
1010 2 H 1 8.443490 18.107302 23.899589 1.0000 1.0079
1011 2 H 1 1.660628 15.029545 14.074152 1.0000 1.0079
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1015 2 H 1 9.290786 20.026968 4.526829 1.0000 1.0079
1016 2 H 1 10.665355 19.808248 4.128024 1.0000 1.0079
1017 2 H 1 4.113639 18.231762 20.985208 1.0000 1.0079
1018 2 H 1 5.223480 19.057308 21.721375 1.0000 1.0079
1019 2 H 1 12.052074 19.913407 19.430574 1.0000 1.0079
1020 2 H 1 13.069429 20.838249 18.819561 1.0000 1.0079
1021 2 H 1 11.712549 21.931007 16.328878 1.0000 1.0079
1022 2 H 1 11.436423 22.539305 17.703143 1.0000 1.0079
1023 2 H 1 6.327142 24.903953 20.393192 1.0000 1.0079
1024 2 H 1 6.887960 23.600063 20.897739 1.0000 1.0079
1025 2 H 1 14.736176 6.940879 9.960440 1.0000 1.0079
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1103 2 H 1 1.006356 14.643049 11.892185 1.0000 1.0079
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1109 2 H 1 19.743657 10.635391 10.039144 1.0000 1.0079
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1413 2 H 1 20.626950 21.044163 21.883481 1.0000 1.0079
1414 2 H 1 19.312167 21.827963 21.448407 1.0000 1.0079
1415 2 H 1 20.729086 18.643661 21.619135 1.0000 1.0079
1416 2 H 1 21.767487 18.835600 22.740096 1.0000 1.0079
1417 2 H 1 10.616057 14.918304 14.171530 1.0000 1.0079
1418 2 H 1 11.092587 16.085229 15.047220 1.0000 1.0079
1419 2 H 1 17.127279 21.515132 11.641950 1.0000 1.0079
1420 2 H 1 15.942447 22.178529 12.193105 1.0000 1.0079
1421 2 H 1 22.186216 4.713650 18.196193 1.0000 1.0079
1422 2 H 1 22.895332 4.122381 16.885918 1.0000 1.0079
1423 2 H 1 2.003921 8.663824 0.670290 1.0000 1.0079
1424 2 H 1 1.563168 7.228065 0.996308 1.0000 1.0079
1425 2 H 1 18.831839 12.547116 16.487317 1.0000 1.0079
1426 2 H 1 19.834790 13.623264 16.658536 1.0000 1.0079
1427 2 H 1 5.950107 23.219809 10.617637 1.0000 1.0079
1428 2 H 1 5.042584 24.509140 10.487450 1.0000 1.0079
1429 2 H 1 11.721919 21.135663 10.314899 1.0000 1.0079
1430 2 H 1 13.149167 21.256008 10.816732 1.0000 1.0079
1431 2 H 1 13.814458 22.590758 16.877164 1.0000 1.0079
1432 2 H 1 14.773845 23.680494 16.632078 1.0000 1.0079
1433 2 H 1 20.312776 1.198684 18.684960 1.0000 1.0079
1434 2 H 1 21.744080 1.676521 19.072542 1.0000 1.0079
1435 2 H 1 20.119156 10.811585 3.688679 1.0000 1.0079
1436 2 H 1 20.235923 10.829506 5.267261 1.0000 1.0079
1437 2 H 1 -0.964793 14.771882 1.095379 1.0000 1.0079
1438 2 H 1 0.227334 14.021567 0.411958 1.0000 1.0079
1439 2 H 1 22.670714 20.844563 12.274731 1.0000 1.0079
1440 2 H 1 21.145689 20.977394 12.364136 1.0000 1.0079
1441 2 H 1 9.700286 20.010976 19.563141 1.0000 1.0079
1442 2 H 1 10.481620 19.217866 20.561139 1.0000 1.0079
1443 2 H 1 23.687429 14.873152 10.331344 1.0000 1.0079
1444 2 H 1 22.857262 15.463608 9.163693 1.0000 1.0079
1445 2 H 1 13.099945 15.288268 16.102735 1.0000 1.0079
1446 2 H 1 13.582547 16.336770 15.102220 1.0000 1.0079
1447 2 H 1 12.016811 15.236296 18.569738 1.0000 1.0079
1448 2 H 1 13.200808 14.235326 18.179403 1.0000 1.0079
1449 2 H 1 19.910566 22.609293 11.697335 1.0000 1.0079
1450 2 H 1 19.091263 21.354182 11.082415 1.0000 1.0079
1451 2 H 1 17.571132 17.756001 10.214916 1.0000 1.0079
1452 2 H 1 17.698095 16.431771 11.022205 1.0000 1.0079
1453 2 H 1 21.028956 15.382753 12.788351 1.0000 1.0079
1454 2 H 1 21.928389 15.747589 11.465305 1.0000 1.0079
1455 2 H 1 18.775508 17.593967 16.672333 1.0000 1.0079
1456 2 H 1 17.703164 18.495510 17.250756 1.0000 1.0079
1457 2 H 1 15.882755 16.154026 14.799675 1.0000 1.0079
1458 2 H 1 15.535713 17.478641 14.307395 1.0000 1.0079
1459 2 H 1 20.967318 20.527856 16.490413 1.0000 1.0079
1460 2 H 1 21.222889 21.844503 15.613996 1.0000 1.0079
1461 2 H 1 25.388619 17.750207 7.545919 1.0000 1.0079
1462 2 H 1 23.994773 16.958525 7.478688 1.0000 1.0079
1463 2 H 1 21.161126 16.473153 15.881731 1.0000 1.0079
1464 2 H 1 22.412782 17.431239 15.796427 1.0000 1.0079
1465 2 H 1 19.820060 19.183991 12.776905 1.0000 1.0079
1466 2 H 1 18.825705 18.119190 12.004037 1.0000 1.0079
1467 2 H 1 21.383827 23.377889 6.351161 1.0000 1.0079
1468 2 H 1 20.451535 23.093251 5.192593 1.0000 1.0079
1469 2 H 1 14.123000 23.316044 24.389798 1.0000 1.0079
1470 2 H 1 15.221546 23.667173 23.343381 1.0000 1.0079
1471 2 H 1 24.438068 14.925425 19.127682 1.0000 1.0079
1472 2 H 1 23.996046 15.045113 20.639134 1.0000 1.0079
1473 2 H 1 16.567131 20.715612 17.956526 1.0000 1.0079
1474 2 H 1 15.902578 22.045909 17.727437 1.0000 1.0079
1475 2 H 1 20.244123 15.022423 8.665357 1.0000 1.0079
1476 2 H 1 20.244694 13.963230 7.646761 1.0000 1.0079
1477 2 H 1 17.396563 18.816458 13.484780 1.0000 1.0079
1478 2 H 1 16.405909 20.014023 13.178414 1.0000 1.0079
1479 2 H 1 1.621268 16.337526 25.583074 1.0000 1.0079
1480 2 H 1 2.973604 16.625020 24.930182 1.0000 1.0079
1481 2 H 1 11.875317 2.155641 19.791567 1.0000 1.0079
1482 2 H 1 12.969861 1.739826 20.949174 1.0000 1.0079
1483 2 H 1 18.038939 10.152821 16.532444 1.0000 1.0079
1484 2 H 1 18.587250 10.042524 17.977935 1.0000 1.0079
1485 2 H 1 3.432792 22.643746 21.162169 1.0000 1.0079
1486 2 H 1 2.933051 22.049582 19.922882 1.0000 1.0079
1487 2 H 1 24.989447 12.711438 19.794970 1.0000 1.0079
1488 2 H 1 24.571352 11.992941 21.079448 1.0000 1.0079
1489 2 H 1 19.228293 18.687065 19.155650 1.0000 1.0079
1490 2 H 1 19.196876 20.122649 19.591336 1.0000 1.0079
1491 2 H 1 4.819447 20.174203 3.426854 1.0000 1.0079
1492 2 H 1 4.821357 18.570552 2.963555 1.0000 1.0079
1493 2 H 1 24.942914 19.234960 11.871304 1.0000 1.0079
1494 2 H 1 24.821938 20.690704 11.941896 1.0000 1.0079
1495 2 H 1 23.319524 18.925738 10.209292 1.0000 1.0079
1496 2 H 1 22.047883 19.227314 11.068259 1.0000 1.0079
1497 2 H 1 14.637149 1.168561 16.911771 1.0000 1.0079
1498 2 H 1 13.480180 0.509254 16.321166 1.0000 1.0079
1499 2 H 1 21.182631 22.885009 25.010056 1.0000 1.0079
1500 2 H 1 20.645440 22.986632 23.612500 1.0000 1.0079
1501 2 H 1 20.366120 13.250815 13.945458 1.0000 1.0079
1502 2 H 1 19.168280 14.345603 13.822769 1.0000 1.0079
1503 2 H 1 12.245228 12.833331 13.195211 1.0000 1.0079
1504 2 H 1 13.350279 12.344908 12.378932 1.0000 1.0079
1505 2 H 1 10.123122 22.855692 22.125635 1.0000 1.0079
1506 2 H 1 10.622624 22.465778 20.768601 1.0000 1.0079
1507 2 H 1 18.780506 15.874759 14.947060 1.0000 1.0079
1508 2 H 1 19.228144 17.293330 14.332102 1.0000 1.0079
1509 2 H 1 21.361690 24.711530 21.736219 1.0000 1.0079
1510 2 H 1 22.069827 23.778579 20.639935 1.0000 1.0079
1511 2 H 1 18.213254 20.072391 9.011452 1.0000 1.0079
1512 2 H 1 18.255093 21.558180 8.783983 1.0000 1.0079
1513 2 H 1 14.279346 19.347593 23.702770 1.0000 1.0079
1514 2 H 1 13.087277 20.091801 24.306040 1.0000 1.0079
1515 2 H 1 24.534746 22.878772 -0.582452 1.0000 1.0079
1516 2 H 1 24.226882 23.015889 0.837588 1.0000 1.0079
1517 2 H 1 21.905479 13.835898 16.080076 1.0000 1.0079
1518 2 H 1 21.797703 14.325836 17.600968 1.0000 1.0079
1519 2 H 1 21.955146 23.711987 14.747406 1.0000 1.0079
1520 2 H 1 22.692559 22.759155 13.788996 1.0000 1.0079
1521 2 H 1 22.048402 14.311829 2.192799 1.0000 1.0079
1522 2 H 1 21.752555 14.221548 0.656629 1.0000 1.0079
1523 2 H 1 23.805203 17.740771 14.079125 1.0000 1.0079
1524 2 H 1 23.155950 16.560571 13.211267 1.0000 1.0079
1525 2 H 1 1.346862 1.613083 16.199114 1.0000 1.0079
1526 2 H 1 2.765295 1.379443 15.795811 1.0000 1.0079
1527 2 H 1 16.456347 19.458602 15.691299 1.0000 1.0079
1528 2 H 1 15.445121 18.983768 16.705749 1.0000 1.0079
1529 2 H 1 24.509594 18.662065 21.863512 1.0000 1.0079
1530 2 H 1 23.437982 19.534725 21.222148 1.0000 1.0079
1531 2 H 1 0.399844 21.213044 19.544041 1.0000 1.0079
1532 2 H 1 0.375731 22.292733 20.697039 1.0000 1.0079
1533 2 H 1 14.667559 18.569971 10.377070 1.0000 1.0079
1534 2 H 1 15.025698 20.080948 10.888967 1.0000 1.0079
1535 2 H 1 24.007273 22.747516 16.475451 1.0000 1.0079
1536 2 H 1 24.280614 21.818570 17.624669 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-08
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-06
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-08
max_scf 50
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: YES
PW_GRID| Cutoff [a.u.] 400.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -216 215 Points: 432
PW_GRID| Bounds 2 -216 215 Points: 432
PW_GRID| Bounds 3 -216 215 Points: 432
PW_GRID| Volume element (a.u.^3) 0.1286E-02 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 179958.9 186624 174960
PW_GRID| G-Rays 416.6 432 405
PW_GRID| Real Space Points 179958.9 186624 174960
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 133.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -128 127 Points: 256
PW_GRID| Bounds 2 -128 127 Points: 256
PW_GRID| Bounds 3 -128 127 Points: 256
PW_GRID| Volume element (a.u.^3) 0.6182E-02 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 37449.1 110592 0
PW_GRID| G-Rays 146.3 432 0
PW_GRID| Real Space Points 37449.1 40960 36864
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 44.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -72 71 Points: 144
PW_GRID| Bounds 2 -72 71 Points: 144
PW_GRID| Bounds 3 -72 71 Points: 144
PW_GRID| Volume element (a.u.^3) 0.3474E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6665.1 62208 0
PW_GRID| G-Rays 46.3 432 0
PW_GRID| Real Space Points 6665.1 7776 6480
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 14.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -40 40 Points: 81
PW_GRID| Bounds 2 -40 40 Points: 81
PW_GRID| Bounds 3 -40 40 Points: 81
PW_GRID| Volume element (a.u.^3) 0.1952 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1186.3 34992 0
PW_GRID| G-Rays 14.6 432 0
PW_GRID| Real Space Points 1186.3 1458 810
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -216 215 Points: 432
RS_GRID| Bounds 2 -216 215 Points: 432
RS_GRID| Bounds 3 -216 215 Points: 432
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 30
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 30
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 30
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 121.7 122 121
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 114.0 114 114
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 114.0 114 114
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -128 127 Points: 256
RS_GRID| Bounds 2 -128 127 Points: 256
RS_GRID| Bounds 3 -128 127 Points: 256
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 100.6 101 100
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 96.0 96 96
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 96.0 96 96
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -72 71 Points: 144
RS_GRID| Bounds 2 -72 71 Points: 144
RS_GRID| Bounds 3 -72 71 Points: 144
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -40 40 Points: 81
RS_GRID| Bounds 2 -40 40 Points: 81
RS_GRID| Bounds 3 -40 40 Points: 81
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.3400000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 4.5000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 12
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 7
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 1200
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 H2O-512-pos-1.xyz
MD_PAR| Velocities 1 H2O-512-vel-1.xyz
MD_PAR| Energies 1 H2O-512-1.ener
MD_PAR| Dump 1 H2O-512-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.11082853428E+09 6.18870107374E+09 6.32043219736E+09
ROT| x 0.188215662435 0.901843423320 0.388912977707
ROT| y 0.692655258893 0.158846825206 -0.703559790245
ROT| z 0.696278361535 -0.401803591244 0.594769129429
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 1536
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 0
DOF| Degrees of freedom 4608
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 305.237353
MD_VEL| COM velocity 0.0000000961 0.0000038564 -0.0000130105
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 20480
Number of independent orbital functions: 20480
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.714098 -15.577417602312
2 0.617402 -15.588004485782
3 0.168684E-01 -15.660920395497
4 0.103349E-02 -15.660976149357
5 0.112538E-04 -15.660976342212
6 0.538405E-05 -15.660976342229
7 0.529023E-09 -15.660976342234
Energy components [Hartree] Total Energy :: -15.660976342234
Band Energy :: -3.005312179261
Kinetic Energy :: 11.782554603410
Potential Energy :: -27.443530945644
Virial (-V/T) :: 2.329166455779
Core Energy :: -26.143845656268
XC Energy :: -3.154036739224
Coulomb Energy :: 13.636906053258
Total Pseudopotential Energy :: -37.961566666561
Local Pseudopotential Energy :: -39.235818631229
Nonlocal Pseudopotential Energy :: 1.274251964668
Confinement :: 0.351664068829
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.864536 -23.525227
1 1 4.000 -0.319060 -8.682062
Total Electron Density at R=0: 0.000004
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.361614E-02 -0.424474259326
2 0.454867E-03 -0.424488797133
3 0.158906E-04 -0.424489029456
4 0.539455E-08 -0.424489029737
Energy components [Hartree] Total Energy :: -0.424489029737
Band Energy :: -0.197884389322
Kinetic Energy :: 0.463980270695
Potential Energy :: -0.888469300432
Virial (-V/T) :: 1.914885947845
Core Energy :: -0.480083084940
XC Energy :: -0.245552111906
Coulomb Energy :: 0.301146167109
Total Pseudopotential Energy :: -0.962934369406
Local Pseudopotential Energy :: -0.962934369406
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188710137705
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197884 -5.384708
Total Electron Density at R=0: 0.235264
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
4096 4096.000 1.000
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ cp_fm_cholesky.F:104 *
*******************************************************************************
===== Routine Calling Stack =====
9 cp_fm_cholesky_decompose
8 make_basis_sm
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: H2O-512-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 448
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-09-07 17:25:27.187
***** ** *** *** ** PROGRAM STARTED ON cm4r13c02s04
** **** ****** PROGRAM STARTED BY di35heh
***** ** ** ** ** PROGRAM PROCESS ID 149407
**** ** ******* ** PROGRAM STARTED IN /dss/dsshome1/03/di35heh/H2O-512/pw6b
95d3/HF_34/H2O/md1
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number:
CP2K| cp2kflags: omp libint fftw3 fftw3_mkl libxc parallel scalapack xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2025-08-01 16:39:38
CP2K| Program compiled on cm4devel
CP2K| Program compiled for x86_64
CP2K| Data directory path /dss/lrzsys/sys/spack/release/24.4.0/opt/icelake/c
CP2K| Input file name H2O_512.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-512
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 448
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8480+
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527996000 527995924 527996000 527995960
MEMORY| MemFree 468577212 468577212 481798988 475074832
MEMORY| Buffers 1184 1128 1184 1145
MEMORY| Cached 14397092 5447104 17994924 11526104
MEMORY| Slab 1860648 1317088 1868140 1639982
MEMORY| SReclaimable 342484 223484 370208 299464
MEMORY| MemLikelyFree 483317972 483317972 491413528 486901545
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 15369.530104
CELL_TOP| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_TOP| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_TOP| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 15369.530104
CELL| Vector a [angstrom]: 24.863 0.000 0.000 |a| = 24.863000
CELL| Vector b [angstrom]: 0.000 24.863 0.000 |b| = 24.863000
CELL| Vector c [angstrom]: 0.000 0.000 24.863 |c| = 24.863000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 15369.530104
CELL_REF| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_REF| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_REF| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
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** **
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** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
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DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_MGGA_XC_PW6B95:
FUNCTIONAL| [1] Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005),
FUNCTIONAL| doi: 10.1021/jp050536c
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| a1 Damping Factor: 0.4145
vdW POTENTIAL| s8 Scaling Factor: 1.2177
vdW POTENTIAL| a2 Damping Factor: 4.8593
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 400.0
QS| Multi grid cutoff [a.u.]: 1) grid level 400.0
QS| 2) grid level 133.3
QS| 3) grid level 44.4
QS| 4) grid level 14.8
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 40.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-06
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-14
QS| eps_rho_gspace: 1.0E-12
QS| eps_rho_rspace: 1.0E-12
QS| eps_gvg_rspace: 1.0E-06
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-08
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 512
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 8
Number of spherical basis functions: 8
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.270610 0.267404
2 1 1s 0.884930 0.707256
8.504090 -0.906597
3 1 1px 0.310400 0.330250
3 1 1py 0.310400 0.330250
3 1 1pz 0.310400 0.330250
4 1 1px 1.382560 1.756990
6.082640 3.818529
4 1 1py 1.382560 1.756990
6.082640 3.818529
4 1 1pz 1.382560 1.756990
6.082640 3.818529
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE0-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.214783
Electronic configuration (s p d ...): 2 4 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.246710 -16.655333 2.508548
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.221002 18.343705
2. Atomic kind: H Number of atoms: 1024
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 3
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 5
Number of spherical basis functions: 5
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.068468 -0.133023
2.680223 -0.177618
0.791502 -0.258419
0.239116 -0.107525
0.082193 -0.014019
1 2 3s 10.068468 0.344673
2.680223 1.819821
0.791502 -0.999069
0.239116 0.017430
0.082193 0.082660
1 3 3px 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
1 3 3py 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
1 3 3pz 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 2
Number of spherical basis functions: 2
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.404894
3.585030 0.334062
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 1536
- Shell sets: 1536
- Shells: 5632
- Primitive Cartesian functions: 7680
- Cartesian basis functions: 12288
- Spherical basis functions: 11776
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 4096
- Shells: 4096
- Primitive Cartesian functions: 6144
- Cartesian basis functions: 6144
- Spherical basis functions: 6144
Maximum angular momentum 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 5.286865 6.529745 6.978869 6.0000 15.9994
2 1 O 8 4.706213 4.912410 8.980763 6.0000 15.9994
3 1 O 8 3.878767 17.726590 16.685857 6.0000 15.9994
4 1 O 8 10.861090 14.127842 12.725370 6.0000 15.9994
5 1 O 8 22.448412 5.856242 5.882850 6.0000 15.9994
6 1 O 8 24.325191 1.176189 9.847841 6.0000 15.9994
7 1 O 8 2.300744 23.283060 5.971121 6.0000 15.9994
8 1 O 8 14.291984 5.760217 5.362569 6.0000 15.9994
9 1 O 8 11.811800 2.739450 13.116535 6.0000 15.9994
10 1 O 8 9.707315 11.524470 5.360725 6.0000 15.9994
11 1 O 8 2.436340 9.326104 22.041827 6.0000 15.9994
12 1 O 8 2.437958 11.382476 6.558257 6.0000 15.9994
13 1 O 8 2.989175 11.390133 1.923144 6.0000 15.9994
14 1 O 8 8.834255 3.567118 20.986454 6.0000 15.9994
15 1 O 8 16.263637 1.245004 4.771604 6.0000 15.9994
16 1 O 8 1.905384 9.361713 9.595068 6.0000 15.9994
17 1 O 8 7.132080 1.168611 12.362869 6.0000 15.9994
18 1 O 8 7.542192 4.771301 4.423329 6.0000 15.9994
19 1 O 8 4.373160 1.633539 4.403518 6.0000 15.9994
20 1 O 8 6.639182 3.276062 8.274943 6.0000 15.9994
21 1 O 8 24.822276 10.829935 1.696638 6.0000 15.9994
22 1 O 8 5.529372 4.096514 21.872918 6.0000 15.9994
23 1 O 8 6.170836 6.350069 2.110243 6.0000 15.9994
24 1 O 8 7.959517 6.968684 7.875507 6.0000 15.9994
25 1 O 8 2.196398 3.879689 9.524090 6.0000 15.9994
26 1 O 8 6.843797 15.969988 4.198898 6.0000 15.9994
27 1 O 8 8.068704 9.956944 6.887764 6.0000 15.9994
28 1 O 8 11.576994 10.813962 3.234543 6.0000 15.9994
29 1 O 8 6.957405 11.489665 2.881642 6.0000 15.9994
30 1 O 8 6.056516 12.650344 13.408002 6.0000 15.9994
31 1 O 8 5.297707 17.012147 14.546188 6.0000 15.9994
32 1 O 8 7.990013 7.596992 3.823412 6.0000 15.9994
33 1 O 8 1.976978 6.692090 7.678486 6.0000 15.9994
34 1 O 8 11.900637 1.889049 0.645005 6.0000 15.9994
35 1 O 8 23.522076 3.918022 10.308400 6.0000 15.9994
36 1 O 8 17.477264 24.771349 8.659722 6.0000 15.9994
37 1 O 8 5.733434 12.183500 8.347300 6.0000 15.9994
38 1 O 8 4.658882 24.389513 2.719439 6.0000 15.9994
39 1 O 8 11.466617 6.533918 7.970244 6.0000 15.9994
40 1 O 8 16.921077 2.884957 9.046384 6.0000 15.9994
41 1 O 8 7.343357 2.214133 3.708930 6.0000 15.9994
42 1 O 8 11.820922 2.810538 9.547677 6.0000 15.9994
43 1 O 8 10.155994 14.081250 8.901946 6.0000 15.9994
44 1 O 8 6.456907 3.618585 1.086783 6.0000 15.9994
45 1 O 8 1.171298 0.843898 5.187216 6.0000 15.9994
46 1 O 8 4.646277 10.652489 11.701139 6.0000 15.9994
47 1 O 8 8.108131 25.236133 0.826655 6.0000 15.9994
48 1 O 8 1.678556 2.527684 22.285017 6.0000 15.9994
49 1 O 8 0.622979 8.773470 4.066538 6.0000 15.9994
50 1 O 8 10.180341 2.137575 3.176699 6.0000 15.9994
51 1 O 8 8.332523 4.804296 10.251293 6.0000 15.9994
52 1 O 8 23.614242 4.009721 0.159968 6.0000 15.9994
53 1 O 8 3.147680 13.231962 8.626412 6.0000 15.9994
54 1 O 8 8.919723 11.843703 11.268555 6.0000 15.9994
55 1 O 8 10.244414 23.272661 3.075867 6.0000 15.9994
56 1 O 8 1.317786 6.153787 4.465202 6.0000 15.9994
57 1 O 8 11.965446 4.041937 7.214908 6.0000 15.9994
58 1 O 8 21.583352 1.561512 2.250079 6.0000 15.9994
59 1 O 8 10.284599 14.255783 5.520400 6.0000 15.9994
60 1 O 8 8.960285 4.489162 6.807402 6.0000 15.9994
61 1 O 8 8.070548 7.861415 10.222765 6.0000 15.9994
62 1 O 8 10.919061 11.570922 9.661449 6.0000 15.9994
63 1 O 8 6.221911 9.530391 4.981063 6.0000 15.9994
64 1 O 8 12.963018 14.959203 4.992540 6.0000 15.9994
65 1 O 8 0.763398 7.129766 20.450741 6.0000 15.9994
66 1 O 8 1.295243 11.863131 16.011471 6.0000 15.9994
67 1 O 8 23.413041 13.109267 12.386488 6.0000 15.9994
68 1 O 8 6.871684 10.272538 21.988317 6.0000 15.9994
69 1 O 8 1.699091 2.705006 19.784644 6.0000 15.9994
70 1 O 8 6.745980 4.853546 12.631733 6.0000 15.9994
71 1 O 8 6.872915 22.727340 22.564089 6.0000 15.9994
72 1 O 8 13.441540 5.451359 18.408118 6.0000 15.9994
73 1 O 8 9.651561 2.500607 -0.623980 6.0000 15.9994
74 1 O 8 8.705394 8.083299 21.341746 6.0000 15.9994
75 1 O 8 0.787260 3.958941 14.272539 6.0000 15.9994
76 1 O 8 22.110919 9.607456 19.102252 6.0000 15.9994
77 1 O 8 7.836766 14.144880 11.787019 6.0000 15.9994
78 1 O 8 8.308743 4.694284 14.775572 6.0000 15.9994
79 1 O 8 1.846817 24.032884 17.727616 6.0000 15.9994
80 1 O 8 6.130267 7.371608 18.553399 6.0000 15.9994
81 1 O 8 21.614028 23.464882 18.949551 6.0000 15.9994
82 1 O 8 8.733348 24.622186 18.459543 6.0000 15.9994
83 1 O 8 2.400196 17.819887 20.363863 6.0000 15.9994
84 1 O 8 5.391151 0.330673 0.007190 6.0000 15.9994
85 1 O 8 6.879758 10.590286 10.180198 6.0000 15.9994
86 1 O 8 2.555420 9.758826 13.838607 6.0000 15.9994
87 1 O 8 12.973283 10.804146 18.119275 6.0000 15.9994
88 1 O 8 3.607923 9.528610 18.831483 6.0000 15.9994
89 1 O 8 2.207114 23.608820 22.314828 6.0000 15.9994
90 1 O 8 8.763813 17.656716 17.057107 6.0000 15.9994
91 1 O 8 6.783314 10.651270 17.003114 6.0000 15.9994
92 1 O 8 11.480688 5.610332 16.660179 6.0000 15.9994
93 1 O 8 9.959522 7.777417 17.681829 6.0000 15.9994
94 1 O 8 5.023049 8.062236 22.308745 6.0000 15.9994
95 1 O 8 22.117065 8.640241 1.215433 6.0000 15.9994
96 1 O 8 5.977178 10.024802 19.401261 6.0000 15.9994
97 1 O 8 2.456564 14.258214 15.276769 6.0000 15.9994
98 1 O 8 5.990688 20.914262 19.567580 6.0000 15.9994
99 1 O 8 4.961575 23.597824 14.508935 6.0000 15.9994
100 1 O 8 13.069915 3.433638 15.529875 6.0000 15.9994
101 1 O 8 23.195373 14.065053 14.951755 6.0000 15.9994
102 1 O 8 5.878014 1.857398 20.447553 6.0000 15.9994
103 1 O 8 12.526280 12.125287 20.476347 6.0000 15.9994
104 1 O 8 11.296690 8.899248 24.235964 6.0000 15.9994
105 1 O 8 7.835375 5.811136 17.186481 6.0000 15.9994
106 1 O 8 4.385148 23.120477 23.541753 6.0000 15.9994
107 1 O 8 9.494711 13.946854 16.946963 6.0000 15.9994
108 1 O 8 4.393781 6.082063 20.415896 6.0000 15.9994
109 1 O 8 24.000758 3.032222 19.493658 6.0000 15.9994
110 1 O 8 24.687721 9.171139 23.399412 6.0000 15.9994
111 1 O 8 8.962751 1.100689 21.895916 6.0000 15.9994
112 1 O 8 0.845025 4.789709 11.605636 6.0000 15.9994
113 1 O 8 23.402535 6.847871 16.085369 6.0000 15.9994
114 1 O 8 10.944849 1.506928 18.522221 6.0000 15.9994
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417 1 O 8 11.154514 22.572425 6.089015 6.0000 15.9994
418 1 O 8 21.423224 12.438585 20.043684 6.0000 15.9994
419 1 O 8 16.467776 17.097408 24.219505 6.0000 15.9994
420 1 O 8 2.028420 14.704621 3.007322 6.0000 15.9994
421 1 O 8 17.110153 18.865977 8.887562 6.0000 15.9994
422 1 O 8 16.957800 18.098964 3.508936 6.0000 15.9994
423 1 O 8 20.783310 20.057150 4.557634 6.0000 15.9994
424 1 O 8 4.127160 18.624573 6.189375 6.0000 15.9994
425 1 O 8 17.082551 11.682954 0.300609 6.0000 15.9994
426 1 O 8 16.917367 11.947811 12.378970 6.0000 15.9994
427 1 O 8 22.530463 23.828155 3.885211 6.0000 15.9994
428 1 O 8 15.570967 16.079663 5.919423 6.0000 15.9994
429 1 O 8 9.962381 0.234138 9.722867 6.0000 15.9994
430 1 O 8 14.487537 3.789491 9.875021 6.0000 15.9994
431 1 O 8 10.816581 18.117191 22.212281 6.0000 15.9994
432 1 O 8 8.963610 16.538006 23.576927 6.0000 15.9994
433 1 O 8 18.305911 21.470201 5.627682 6.0000 15.9994
434 1 O 8 17.396924 14.599542 23.786629 6.0000 15.9994
435 1 O 8 3.303746 22.889456 10.097864 6.0000 15.9994
436 1 O 8 17.144365 18.167321 20.539028 6.0000 15.9994
437 1 O 8 10.982769 18.225228 15.156578 6.0000 15.9994
438 1 O 8 0.486262 22.165870 7.503878 6.0000 15.9994
439 1 O 8 19.093692 13.753098 0.941452 6.0000 15.9994
440 1 O 8 18.903838 0.445703 23.656719 6.0000 15.9994
441 1 O 8 20.618930 16.939246 9.193217 6.0000 15.9994
442 1 O 8 14.437605 18.058515 1.463419 6.0000 15.9994
443 1 O 8 21.308369 17.342812 1.913990 6.0000 15.9994
444 1 O 8 14.396342 18.495655 6.861273 6.0000 15.9994
445 1 O 8 23.016299 15.385885 7.460066 6.0000 15.9994
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447 1 O 8 18.654946 16.411457 1.971543 6.0000 15.9994
448 1 O 8 18.896206 0.613557 6.273683 6.0000 15.9994
449 1 O 8 6.665508 12.231569 23.843353 6.0000 15.9994
450 1 O 8 16.961800 15.180349 17.751049 6.0000 15.9994
451 1 O 8 19.948617 21.614308 22.154015 6.0000 15.9994
452 1 O 8 21.449619 19.222672 21.925270 6.0000 15.9994
453 1 O 8 10.317138 15.544809 14.839922 6.0000 15.9994
454 1 O 8 16.227364 21.358013 11.774882 6.0000 15.9994
455 1 O 8 22.986341 4.655329 17.684431 6.0000 15.9994
456 1 O 8 1.939924 8.094045 1.423242 6.0000 15.9994
457 1 O 8 18.914349 13.456841 16.391916 6.0000 15.9994
458 1 O 8 5.947415 24.199001 10.386723 6.0000 15.9994
459 1 O 8 12.598232 21.498477 10.132609 6.0000 15.9994
460 1 O 8 14.737180 22.742117 16.783483 6.0000 15.9994
461 1 O 8 21.044396 1.759118 18.425105 6.0000 15.9994
462 1 O 8 20.244577 11.385309 4.470490 6.0000 15.9994
463 1 O 8 0.020164 14.763706 1.073393 6.0000 15.9994
464 1 O 8 21.879259 20.414886 12.469028 6.0000 15.9994
465 1 O 8 10.473448 19.525099 19.671407 6.0000 15.9994
466 1 O 8 22.997440 15.515387 10.153938 6.0000 15.9994
467 1 O 8 12.869514 16.100997 15.627631 6.0000 15.9994
468 1 O 8 12.662885 14.528556 18.855588 6.0000 15.9994
469 1 O 8 19.500518 21.759721 11.833913 6.0000 15.9994
470 1 O 8 18.166986 17.208422 10.726246 6.0000 15.9994
471 1 O 8 21.723472 15.914229 12.414505 6.0000 15.9994
472 1 O 8 18.455348 17.914279 17.471205 6.0000 15.9994
473 1 O 8 15.194441 16.551747 14.318756 6.0000 15.9994
474 1 O 8 20.556508 21.301339 16.087830 6.0000 15.9994
475 1 O 8 24.445430 17.800944 7.541682 6.0000 15.9994
476 1 O 8 21.976951 16.688599 16.239817 6.0000 15.9994
477 1 O 8 19.103728 18.570706 12.834737 6.0000 15.9994
478 1 O 8 20.433073 23.147923 6.111056 6.0000 15.9994
479 1 O 8 14.343787 23.822884 23.599202 6.0000 15.9994
480 1 O 8 23.747857 15.199414 19.738517 6.0000 15.9994
481 1 O 8 16.666913 21.652381 18.103438 6.0000 15.9994
482 1 O 8 20.055443 14.102523 8.546355 6.0000 15.9994
483 1 O 8 16.541967 19.154404 13.636482 6.0000 15.9994
484 1 O 8 2.088764 16.905720 25.009229 6.0000 15.9994
485 1 O 8 12.603491 2.407981 20.346017 6.0000 15.9994
486 1 O 8 18.193024 10.665885 17.357203 6.0000 15.9994
487 1 O 8 3.648559 21.999364 20.542806 6.0000 15.9994
488 1 O 8 24.398594 12.126697 20.187678 6.0000 15.9994
489 1 O 8 19.730159 19.346814 19.552680 6.0000 15.9994
490 1 O 8 5.040580 19.497139 2.773116 6.0000 15.9994
491 1 O 8 24.553199 19.917260 12.403540 6.0000 15.9994
492 1 O 8 22.370105 19.040849 10.163831 6.0000 15.9994
493 1 O 8 14.419778 0.563191 16.250890 6.0000 15.9994
494 1 O 8 20.951557 23.541800 24.356940 6.0000 15.9994
495 1 O 8 20.088424 14.180320 13.733730 6.0000 15.9994
496 1 O 8 13.057909 12.294396 13.275575 6.0000 15.9994
497 1 O 8 10.675976 22.240094 21.720974 6.0000 15.9994
498 1 O 8 19.120986 16.736620 15.101146 6.0000 15.9994
499 1 O 8 22.169954 24.318689 21.445188 6.0000 15.9994
500 1 O 8 18.722885 20.832710 9.191488 6.0000 15.9994
501 1 O 8 13.970280 19.880334 24.438679 6.0000 15.9994
502 1 O 8 24.643194 23.451057 0.132900 6.0000 15.9994
503 1 O 8 21.515482 13.742328 16.952929 6.0000 15.9994
504 1 O 8 22.303254 22.861107 14.664664 6.0000 15.9994
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506 1 O 8 23.828485 16.783472 13.867306 6.0000 15.9994
507 1 O 8 1.875167 1.633606 15.405348 6.0000 15.9994
508 1 O 8 16.326984 19.408673 16.660373 6.0000 15.9994
509 1 O 8 24.198493 19.511317 21.790259 6.0000 15.9994
510 1 O 8 0.813158 21.983895 19.901886 6.0000 15.9994
511 1 O 8 14.889649 19.506364 10.132993 6.0000 15.9994
512 1 O 8 24.063026 22.712271 17.395442 6.0000 15.9994
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783 2 H 1 12.854484 25.074787 3.288760 1.0000 1.0079
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791 2 H 1 24.040711 19.973209 5.041463 1.0000 1.0079
792 2 H 1 24.041432 18.916006 3.970158 1.0000 1.0079
793 2 H 1 11.274594 2.263530 4.601489 1.0000 1.0079
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800 2 H 1 2.217280 3.207216 6.427391 1.0000 1.0079
801 2 H 1 25.321622 17.766337 9.561760 1.0000 1.0079
802 2 H 1 24.689279 17.062797 10.843754 1.0000 1.0079
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806 2 H 1 4.778984 12.334529 4.591097 1.0000 1.0079
807 2 H 1 24.260141 14.874744 3.421436 1.0000 1.0079
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809 2 H 1 9.246714 19.539795 0.399946 1.0000 1.0079
810 2 H 1 10.086084 19.386037 1.651833 1.0000 1.0079
811 2 H 1 4.572903 14.710572 19.127577 1.0000 1.0079
812 2 H 1 5.904089 13.912778 18.948986 1.0000 1.0079
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816 2 H 1 10.319647 18.144581 10.173172 1.0000 1.0079
817 2 H 1 18.844615 9.750772 2.078022 1.0000 1.0079
818 2 H 1 19.697518 10.668571 1.160555 1.0000 1.0079
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820 2 H 1 7.011579 22.902452 6.057802 1.0000 1.0079
821 2 H 1 14.103777 22.583922 1.533302 1.0000 1.0079
822 2 H 1 12.929552 23.609418 1.487638 1.0000 1.0079
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825 2 H 1 8.634577 15.965774 3.391748 1.0000 1.0079
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828 2 H 1 10.005904 20.448665 10.289501 1.0000 1.0079
829 2 H 1 3.890247 1.370929 13.164004 1.0000 1.0079
830 2 H 1 4.142390 -0.169361 13.090700 1.0000 1.0079
831 2 H 1 16.762767 14.418743 10.934169 1.0000 1.0079
832 2 H 1 16.926973 14.756104 12.387605 1.0000 1.0079
833 2 H 1 4.530224 22.685807 3.789374 1.0000 1.0079
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835 2 H 1 13.935689 14.699796 3.461819 1.0000 1.0079
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838 2 H 1 6.155629 14.363497 4.540259 1.0000 1.0079
839 2 H 1 6.873218 13.752827 8.476855 1.0000 1.0079
840 2 H 1 7.166431 15.162768 8.434926 1.0000 1.0079
841 2 H 1 23.125002 21.232038 1.689677 1.0000 1.0079
842 2 H 1 24.265539 21.359274 2.732019 1.0000 1.0079
843 2 H 1 0.561568 10.938085 12.127270 1.0000 1.0079
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852 2 H 1 2.903884 11.535543 11.427246 1.0000 1.0079
853 2 H 1 10.835025 17.843885 3.226090 1.0000 1.0079
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859 2 H 1 3.421869 23.904983 6.975756 1.0000 1.0079
860 2 H 1 3.790693 23.638110 8.384279 1.0000 1.0079
861 2 H 1 6.148614 21.027356 10.734200 1.0000 1.0079
862 2 H 1 6.699929 21.931491 11.913386 1.0000 1.0079
863 2 H 1 24.917981 12.576085 4.626829 1.0000 1.0079
864 2 H 1 23.781776 11.976612 5.566849 1.0000 1.0079
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866 2 H 1 25.380324 19.597301 17.769201 1.0000 1.0079
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871 2 H 1 3.617714 16.228179 17.799973 1.0000 1.0079
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873 2 H 1 6.986177 1.820340 8.691925 1.0000 1.0079
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878 2 H 1 15.280354 11.699190 3.185154 1.0000 1.0079
879 2 H 1 19.292235 17.767404 23.477668 1.0000 1.0079
880 2 H 1 19.645574 17.532023 25.024445 1.0000 1.0079
881 2 H 1 6.741904 17.597125 10.928791 1.0000 1.0079
882 2 H 1 5.806469 16.239690 10.831045 1.0000 1.0079
883 2 H 1 1.711942 12.873014 18.207038 1.0000 1.0079
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886 2 H 1 13.997544 17.815680 3.188001 1.0000 1.0079
887 2 H 1 2.852217 0.487698 9.614936 1.0000 1.0079
888 2 H 1 3.021418 1.109848 11.047378 1.0000 1.0079
889 2 H 1 2.200247 22.053686 15.273411 1.0000 1.0079
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891 2 H 1 10.621090 5.848571 12.623938 1.0000 1.0079
892 2 H 1 10.864932 4.347591 12.522312 1.0000 1.0079
893 2 H 1 8.155295 19.491566 10.571086 1.0000 1.0079
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898 2 H 1 7.810684 13.730911 17.337814 1.0000 1.0079
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900 2 H 1 5.004645 14.929039 21.062207 1.0000 1.0079
901 2 H 1 6.622139 20.478391 3.108880 1.0000 1.0079
902 2 H 1 7.980258 20.394084 2.424686 1.0000 1.0079
903 2 H 1 15.168980 1.558189 25.670924 1.0000 1.0079
904 2 H 1 14.477456 0.604734 24.599293 1.0000 1.0079
905 2 H 1 24.157444 15.482130 16.736421 1.0000 1.0079
906 2 H 1 25.629573 15.163823 16.375372 1.0000 1.0079
907 2 H 1 23.087966 14.768309 22.795779 1.0000 1.0079
908 2 H 1 24.417909 14.104754 22.706404 1.0000 1.0079
909 2 H 1 5.889203 14.289997 16.127766 1.0000 1.0079
910 2 H 1 5.528018 13.735165 14.703087 1.0000 1.0079
911 2 H 1 13.443518 15.367330 20.187058 1.0000 1.0079
912 2 H 1 13.249798 15.935335 21.649091 1.0000 1.0079
913 2 H 1 10.272896 10.939040 2.127883 1.0000 1.0079
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915 2 H 1 11.191622 17.820190 18.779318 1.0000 1.0079
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924 2 H 1 6.348549 2.527895 14.429984 1.0000 1.0079
925 2 H 1 19.752855 16.434564 21.382517 1.0000 1.0079
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967 2 H 1 11.602776 7.642697 22.278403 1.0000 1.0079
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980 2 H 1 3.845201 11.629773 23.290972 1.0000 1.0079
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987 2 H 1 6.707984 23.929126 3.789873 1.0000 1.0079
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989 2 H 1 6.947183 13.904888 23.206334 1.0000 1.0079
990 2 H 1 6.298548 15.038448 22.419475 1.0000 1.0079
991 2 H 1 20.622476 15.808956 5.755411 1.0000 1.0079
992 2 H 1 20.229877 14.469589 5.306265 1.0000 1.0079
993 2 H 1 5.012868 -0.022372 15.728208 1.0000 1.0079
994 2 H 1 5.484879 1.015907 16.847075 1.0000 1.0079
995 2 H 1 9.633263 22.065816 18.727676 1.0000 1.0079
996 2 H 1 9.843344 23.523464 18.751583 1.0000 1.0079
997 2 H 1 13.869334 19.341763 21.166518 1.0000 1.0079
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1002 2 H 1 0.330882 16.341911 22.453524 1.0000 1.0079
1003 2 H 1 9.901381 23.414940 24.289599 1.0000 1.0079
1004 2 H 1 8.777722 24.318206 24.455843 1.0000 1.0079
1005 2 H 1 7.119254 17.450404 20.061145 1.0000 1.0079
1006 2 H 1 8.559916 17.785405 19.616903 1.0000 1.0079
1007 2 H 1 1.984842 20.659132 11.099617 1.0000 1.0079
1008 2 H 1 1.645880 19.967506 9.726950 1.0000 1.0079
1009 2 H 1 8.189281 19.602802 23.171315 1.0000 1.0079
1010 2 H 1 8.443490 18.107302 23.899589 1.0000 1.0079
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1014 2 H 1 9.139530 20.910129 21.797265 1.0000 1.0079
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1016 2 H 1 10.665355 19.808248 4.128024 1.0000 1.0079
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1020 2 H 1 13.069429 20.838249 18.819561 1.0000 1.0079
1021 2 H 1 11.712549 21.931007 16.328878 1.0000 1.0079
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1098 2 H 1 10.885540 9.121650 3.971132 1.0000 1.0079
1099 2 H 1 18.894802 24.654213 10.336567 1.0000 1.0079
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1101 2 H 1 2.319472 15.576709 6.679039 1.0000 1.0079
1102 2 H 1 2.678949 14.319928 5.793229 1.0000 1.0079
1103 2 H 1 1.006356 14.643049 11.892185 1.0000 1.0079
1104 2 H 1 1.255749 13.462924 11.046347 1.0000 1.0079
1105 2 H 1 23.281419 10.839540 11.604106 1.0000 1.0079
1106 2 H 1 22.202257 11.612174 10.868078 1.0000 1.0079
1107 2 H 1 15.908167 2.370874 14.312375 1.0000 1.0079
1108 2 H 1 15.214789 1.135467 14.710532 1.0000 1.0079
1109 2 H 1 19.743657 10.635391 10.039144 1.0000 1.0079
1110 2 H 1 20.392019 9.374268 9.566790 1.0000 1.0079
1111 2 H 1 17.004377 6.455260 3.866285 1.0000 1.0079
1112 2 H 1 15.658038 5.734922 4.215342 1.0000 1.0079
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1114 2 H 1 14.177979 4.906276 11.114867 1.0000 1.0079
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1116 2 H 1 14.563168 9.011951 13.106395 1.0000 1.0079
1117 2 H 1 18.009030 10.632615 12.623004 1.0000 1.0079
1118 2 H 1 19.465121 10.866976 13.102994 1.0000 1.0079
1119 2 H 1 14.619325 2.614707 23.676484 1.0000 1.0079
1120 2 H 1 14.408028 3.480706 22.470311 1.0000 1.0079
1121 2 H 1 12.329885 11.531136 23.888126 1.0000 1.0079
1122 2 H 1 13.749424 11.353152 23.638994 1.0000 1.0079
1123 2 H 1 20.112786 20.608857 2.907758 1.0000 1.0079
1124 2 H 1 19.464737 20.856047 1.477477 1.0000 1.0079
1125 2 H 1 3.765005 7.669624 11.586060 1.0000 1.0079
1126 2 H 1 2.775842 8.664121 10.901646 1.0000 1.0079
1127 2 H 1 17.348673 3.986231 3.479772 1.0000 1.0079
1128 2 H 1 18.516272 4.370789 2.655982 1.0000 1.0079
1129 2 H 1 13.379830 9.212587 10.185706 1.0000 1.0079
1130 2 H 1 12.057247 10.046937 10.047350 1.0000 1.0079
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1132 2 H 1 22.799135 6.679190 21.115788 1.0000 1.0079
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1135 2 H 1 13.825088 10.881161 0.979975 1.0000 1.0079
1136 2 H 1 13.576118 9.563445 1.701821 1.0000 1.0079
1137 2 H 1 20.132436 4.083859 13.682660 1.0000 1.0079
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1146 2 H 1 22.316553 2.613967 15.092033 1.0000 1.0079
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1151 2 H 1 23.581617 11.021732 7.502240 1.0000 1.0079
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1156 2 H 1 19.092906 4.177022 21.713401 1.0000 1.0079
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1162 2 H 1 16.607827 3.415743 16.344080 1.0000 1.0079
1163 2 H 1 14.210880 2.315431 18.941226 1.0000 1.0079
1164 2 H 1 14.748521 3.621679 18.366935 1.0000 1.0079
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1167 2 H 1 24.723446 7.810151 18.905991 1.0000 1.0079
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1175 2 H 1 14.831824 11.072313 17.734101 1.0000 1.0079
1176 2 H 1 16.356686 11.051804 17.482360 1.0000 1.0079
1177 2 H 1 15.442355 8.948731 9.538713 1.0000 1.0079
1178 2 H 1 15.215606 10.443828 9.389374 1.0000 1.0079
1179 2 H 1 0.905942 24.815647 13.967728 1.0000 1.0079
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1189 2 H 1 19.642272 22.724204 16.849299 1.0000 1.0079
1190 2 H 1 18.162792 22.689929 16.908060 1.0000 1.0079
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1194 2 H 1 20.143035 6.061545 15.426939 1.0000 1.0079
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1198 2 H 1 22.893732 10.821206 22.736726 1.0000 1.0079
1199 2 H 1 23.980760 0.271710 21.171434 1.0000 1.0079
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1304 2 H 1 13.821369 18.099006 12.343861 1.0000 1.0079
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1307 2 H 1 16.261081 11.864992 21.771350 1.0000 1.0079
1308 2 H 1 16.871319 12.818388 20.847552 1.0000 1.0079
1309 2 H 1 10.336823 18.911348 6.376916 1.0000 1.0079
1310 2 H 1 9.107885 18.036300 6.583953 1.0000 1.0079
1311 2 H 1 19.370242 18.074078 6.498274 1.0000 1.0079
1312 2 H 1 20.613228 17.900671 7.382888 1.0000 1.0079
1313 2 H 1 15.408093 11.742411 15.093748 1.0000 1.0079
1314 2 H 1 14.598594 12.603434 14.203615 1.0000 1.0079
1315 2 H 1 18.427992 11.028940 6.575484 1.0000 1.0079
1316 2 H 1 17.473972 11.174420 5.364426 1.0000 1.0079
1317 2 H 1 13.802035 13.659924 6.063026 1.0000 1.0079
1318 2 H 1 14.479472 12.419329 5.424047 1.0000 1.0079
1319 2 H 1 16.834948 13.197572 6.582490 1.0000 1.0079
1320 2 H 1 17.951154 13.918923 5.923867 1.0000 1.0079
1321 2 H 1 16.028201 15.258455 20.717131 1.0000 1.0079
1322 2 H 1 16.705551 14.845095 19.441304 1.0000 1.0079
1323 2 H 1 13.960792 14.649923 0.919043 1.0000 1.0079
1324 2 H 1 13.562589 13.335100 0.237234 1.0000 1.0079
1325 2 H 1 21.841249 17.616353 5.258693 1.0000 1.0079
1326 2 H 1 22.663459 16.500282 4.454217 1.0000 1.0079
1327 2 H 1 20.595858 5.352418 9.968827 1.0000 1.0079
1328 2 H 1 20.399584 3.869261 10.148968 1.0000 1.0079
1329 2 H 1 14.098849 15.297207 8.059675 1.0000 1.0079
1330 2 H 1 15.407588 14.921029 8.872909 1.0000 1.0079
1331 2 H 1 17.896525 19.513050 6.110425 1.0000 1.0079
1332 2 H 1 17.396295 18.373413 5.292757 1.0000 1.0079
1333 2 H 1 18.519191 19.973987 24.323011 1.0000 1.0079
1334 2 H 1 19.052310 21.172242 23.579693 1.0000 1.0079
1335 2 H 1 6.833213 17.405210 6.869286 1.0000 1.0079
1336 2 H 1 6.885939 18.585592 6.027015 1.0000 1.0079
1337 2 H 1 1.008265 19.852450 -0.647520 1.0000 1.0079
1338 2 H 1 1.010002 18.730536 0.334131 1.0000 1.0079
1339 2 H 1 16.841191 6.353986 13.020453 1.0000 1.0079
1340 2 H 1 15.952425 7.540639 12.840972 1.0000 1.0079
1341 2 H 1 13.814482 23.611496 13.584063 1.0000 1.0079
1342 2 H 1 14.652224 22.821875 14.569828 1.0000 1.0079
1343 2 H 1 14.398787 16.398928 10.146077 1.0000 1.0079
1344 2 H 1 15.008662 16.732776 11.573169 1.0000 1.0079
1345 2 H 1 10.805182 22.198145 5.283793 1.0000 1.0079
1346 2 H 1 11.359503 23.502149 5.991056 1.0000 1.0079
1347 2 H 1 20.995865 12.135939 19.257174 1.0000 1.0079
1348 2 H 1 22.390526 12.304035 20.184071 1.0000 1.0079
1349 2 H 1 16.093825 17.410214 23.402669 1.0000 1.0079
1350 2 H 1 17.291087 17.557775 24.346140 1.0000 1.0079
1351 2 H 1 1.343609 14.745930 2.336068 1.0000 1.0079
1352 2 H 1 2.251709 13.742483 3.054739 1.0000 1.0079
1353 2 H 1 16.239140 19.259394 9.221424 1.0000 1.0079
1354 2 H 1 16.964846 18.398298 8.091101 1.0000 1.0079
1355 2 H 1 17.433636 17.543200 2.870710 1.0000 1.0079
1356 2 H 1 16.646130 18.834971 3.062450 1.0000 1.0079
1357 2 H 1 20.537585 19.398166 5.205036 1.0000 1.0079
1358 2 H 1 21.631979 20.338788 4.928507 1.0000 1.0079
1359 2 H 1 4.345501 17.741305 5.970966 1.0000 1.0079
1360 2 H 1 3.580507 18.877990 5.433911 1.0000 1.0079
1361 2 H 1 17.402709 12.234724 0.983964 1.0000 1.0079
1362 2 H 1 16.934667 12.303625 -0.421133 1.0000 1.0079
1363 2 H 1 16.321010 12.082952 13.095299 1.0000 1.0079
1364 2 H 1 16.525062 11.718908 11.542569 1.0000 1.0079
1365 2 H 1 21.633414 23.904024 3.520876 1.0000 1.0079
1366 2 H 1 22.910812 23.073715 3.379533 1.0000 1.0079
1367 2 H 1 15.715410 16.427609 5.090626 1.0000 1.0079
1368 2 H 1 16.214211 15.352595 6.055343 1.0000 1.0079
1369 2 H 1 9.146273 0.437581 9.240594 1.0000 1.0079
1370 2 H 1 10.282408 -0.584102 9.389957 1.0000 1.0079
1371 2 H 1 13.856137 4.113319 9.171618 1.0000 1.0079
1372 2 H 1 14.000829 3.041525 10.307704 1.0000 1.0079
1373 2 H 1 10.063270 17.566420 22.459754 1.0000 1.0079
1374 2 H 1 11.597683 17.632619 22.490701 1.0000 1.0079
1375 2 H 1 9.675874 16.097494 24.014615 1.0000 1.0079
1376 2 H 1 8.234100 15.989108 23.579431 1.0000 1.0079
1377 2 H 1 17.850400 21.762483 4.869807 1.0000 1.0079
1378 2 H 1 18.983192 22.070846 5.854998 1.0000 1.0079
1379 2 H 1 17.428820 14.386930 22.870522 1.0000 1.0079
1380 2 H 1 16.911929 15.431720 23.992314 1.0000 1.0079
1381 2 H 1 2.590823 22.181781 10.050845 1.0000 1.0079
1382 2 H 1 4.031342 22.424737 10.530915 1.0000 1.0079
1383 2 H 1 16.617183 17.626259 20.008547 1.0000 1.0079
1384 2 H 1 16.579764 18.872517 20.831231 1.0000 1.0079
1385 2 H 1 10.661853 19.153609 15.045223 1.0000 1.0079
1386 2 H 1 11.701670 18.283842 15.715694 1.0000 1.0079
1387 2 H 1 0.091020 21.265746 7.516250 1.0000 1.0079
1388 2 H 1 0.916270 22.237771 8.314274 1.0000 1.0079
1389 2 H 1 18.500898 13.929353 0.178690 1.0000 1.0079
1390 2 H 1 19.620711 13.008285 0.593767 1.0000 1.0079
1391 2 H 1 19.045691 1.320093 23.350235 1.0000 1.0079
1392 2 H 1 19.680683 0.160818 24.119828 1.0000 1.0079
1393 2 H 1 19.791591 17.254290 9.567562 1.0000 1.0079
1394 2 H 1 21.299144 17.450211 9.683557 1.0000 1.0079
1395 2 H 1 15.193312 17.789207 1.009065 1.0000 1.0079
1396 2 H 1 13.990176 18.676137 0.893227 1.0000 1.0079
1397 2 H 1 21.633576 17.633873 2.781772 1.0000 1.0079
1398 2 H 1 21.635989 16.478768 1.769163 1.0000 1.0079
1399 2 H 1 15.072575 17.823569 6.954307 1.0000 1.0079
1400 2 H 1 14.422414 19.011693 7.606781 1.0000 1.0079
1401 2 H 1 22.147689 15.345127 7.009634 1.0000 1.0079
1402 2 H 1 23.504369 14.617318 7.300632 1.0000 1.0079
1403 2 H 1 24.377693 1.825628 8.108747 1.0000 1.0079
1404 2 H 1 23.189368 1.953332 7.185236 1.0000 1.0079
1405 2 H 1 19.550935 16.780319 2.122767 1.0000 1.0079
1406 2 H 1 18.676051 15.586406 1.532529 1.0000 1.0079
1407 2 H 1 19.455256 -0.154581 6.256524 1.0000 1.0079
1408 2 H 1 18.584835 0.685766 7.174164 1.0000 1.0079
1409 2 H 1 6.834356 11.617102 23.099169 1.0000 1.0079
1410 2 H 1 7.539689 12.383037 24.226884 1.0000 1.0079
1411 2 H 1 17.170645 16.151557 17.730781 1.0000 1.0079
1412 2 H 1 17.787041 14.735626 17.639315 1.0000 1.0079
1413 2 H 1 20.626950 21.044163 21.883481 1.0000 1.0079
1414 2 H 1 19.312167 21.827963 21.448407 1.0000 1.0079
1415 2 H 1 20.729086 18.643661 21.619135 1.0000 1.0079
1416 2 H 1 21.767487 18.835600 22.740096 1.0000 1.0079
1417 2 H 1 10.616057 14.918304 14.171530 1.0000 1.0079
1418 2 H 1 11.092587 16.085229 15.047220 1.0000 1.0079
1419 2 H 1 17.127279 21.515132 11.641950 1.0000 1.0079
1420 2 H 1 15.942447 22.178529 12.193105 1.0000 1.0079
1421 2 H 1 22.186216 4.713650 18.196193 1.0000 1.0079
1422 2 H 1 22.895332 4.122381 16.885918 1.0000 1.0079
1423 2 H 1 2.003921 8.663824 0.670290 1.0000 1.0079
1424 2 H 1 1.563168 7.228065 0.996308 1.0000 1.0079
1425 2 H 1 18.831839 12.547116 16.487317 1.0000 1.0079
1426 2 H 1 19.834790 13.623264 16.658536 1.0000 1.0079
1427 2 H 1 5.950107 23.219809 10.617637 1.0000 1.0079
1428 2 H 1 5.042584 24.509140 10.487450 1.0000 1.0079
1429 2 H 1 11.721919 21.135663 10.314899 1.0000 1.0079
1430 2 H 1 13.149167 21.256008 10.816732 1.0000 1.0079
1431 2 H 1 13.814458 22.590758 16.877164 1.0000 1.0079
1432 2 H 1 14.773845 23.680494 16.632078 1.0000 1.0079
1433 2 H 1 20.312776 1.198684 18.684960 1.0000 1.0079
1434 2 H 1 21.744080 1.676521 19.072542 1.0000 1.0079
1435 2 H 1 20.119156 10.811585 3.688679 1.0000 1.0079
1436 2 H 1 20.235923 10.829506 5.267261 1.0000 1.0079
1437 2 H 1 -0.964793 14.771882 1.095379 1.0000 1.0079
1438 2 H 1 0.227334 14.021567 0.411958 1.0000 1.0079
1439 2 H 1 22.670714 20.844563 12.274731 1.0000 1.0079
1440 2 H 1 21.145689 20.977394 12.364136 1.0000 1.0079
1441 2 H 1 9.700286 20.010976 19.563141 1.0000 1.0079
1442 2 H 1 10.481620 19.217866 20.561139 1.0000 1.0079
1443 2 H 1 23.687429 14.873152 10.331344 1.0000 1.0079
1444 2 H 1 22.857262 15.463608 9.163693 1.0000 1.0079
1445 2 H 1 13.099945 15.288268 16.102735 1.0000 1.0079
1446 2 H 1 13.582547 16.336770 15.102220 1.0000 1.0079
1447 2 H 1 12.016811 15.236296 18.569738 1.0000 1.0079
1448 2 H 1 13.200808 14.235326 18.179403 1.0000 1.0079
1449 2 H 1 19.910566 22.609293 11.697335 1.0000 1.0079
1450 2 H 1 19.091263 21.354182 11.082415 1.0000 1.0079
1451 2 H 1 17.571132 17.756001 10.214916 1.0000 1.0079
1452 2 H 1 17.698095 16.431771 11.022205 1.0000 1.0079
1453 2 H 1 21.028956 15.382753 12.788351 1.0000 1.0079
1454 2 H 1 21.928389 15.747589 11.465305 1.0000 1.0079
1455 2 H 1 18.775508 17.593967 16.672333 1.0000 1.0079
1456 2 H 1 17.703164 18.495510 17.250756 1.0000 1.0079
1457 2 H 1 15.882755 16.154026 14.799675 1.0000 1.0079
1458 2 H 1 15.535713 17.478641 14.307395 1.0000 1.0079
1459 2 H 1 20.967318 20.527856 16.490413 1.0000 1.0079
1460 2 H 1 21.222889 21.844503 15.613996 1.0000 1.0079
1461 2 H 1 25.388619 17.750207 7.545919 1.0000 1.0079
1462 2 H 1 23.994773 16.958525 7.478688 1.0000 1.0079
1463 2 H 1 21.161126 16.473153 15.881731 1.0000 1.0079
1464 2 H 1 22.412782 17.431239 15.796427 1.0000 1.0079
1465 2 H 1 19.820060 19.183991 12.776905 1.0000 1.0079
1466 2 H 1 18.825705 18.119190 12.004037 1.0000 1.0079
1467 2 H 1 21.383827 23.377889 6.351161 1.0000 1.0079
1468 2 H 1 20.451535 23.093251 5.192593 1.0000 1.0079
1469 2 H 1 14.123000 23.316044 24.389798 1.0000 1.0079
1470 2 H 1 15.221546 23.667173 23.343381 1.0000 1.0079
1471 2 H 1 24.438068 14.925425 19.127682 1.0000 1.0079
1472 2 H 1 23.996046 15.045113 20.639134 1.0000 1.0079
1473 2 H 1 16.567131 20.715612 17.956526 1.0000 1.0079
1474 2 H 1 15.902578 22.045909 17.727437 1.0000 1.0079
1475 2 H 1 20.244123 15.022423 8.665357 1.0000 1.0079
1476 2 H 1 20.244694 13.963230 7.646761 1.0000 1.0079
1477 2 H 1 17.396563 18.816458 13.484780 1.0000 1.0079
1478 2 H 1 16.405909 20.014023 13.178414 1.0000 1.0079
1479 2 H 1 1.621268 16.337526 25.583074 1.0000 1.0079
1480 2 H 1 2.973604 16.625020 24.930182 1.0000 1.0079
1481 2 H 1 11.875317 2.155641 19.791567 1.0000 1.0079
1482 2 H 1 12.969861 1.739826 20.949174 1.0000 1.0079
1483 2 H 1 18.038939 10.152821 16.532444 1.0000 1.0079
1484 2 H 1 18.587250 10.042524 17.977935 1.0000 1.0079
1485 2 H 1 3.432792 22.643746 21.162169 1.0000 1.0079
1486 2 H 1 2.933051 22.049582 19.922882 1.0000 1.0079
1487 2 H 1 24.989447 12.711438 19.794970 1.0000 1.0079
1488 2 H 1 24.571352 11.992941 21.079448 1.0000 1.0079
1489 2 H 1 19.228293 18.687065 19.155650 1.0000 1.0079
1490 2 H 1 19.196876 20.122649 19.591336 1.0000 1.0079
1491 2 H 1 4.819447 20.174203 3.426854 1.0000 1.0079
1492 2 H 1 4.821357 18.570552 2.963555 1.0000 1.0079
1493 2 H 1 24.942914 19.234960 11.871304 1.0000 1.0079
1494 2 H 1 24.821938 20.690704 11.941896 1.0000 1.0079
1495 2 H 1 23.319524 18.925738 10.209292 1.0000 1.0079
1496 2 H 1 22.047883 19.227314 11.068259 1.0000 1.0079
1497 2 H 1 14.637149 1.168561 16.911771 1.0000 1.0079
1498 2 H 1 13.480180 0.509254 16.321166 1.0000 1.0079
1499 2 H 1 21.182631 22.885009 25.010056 1.0000 1.0079
1500 2 H 1 20.645440 22.986632 23.612500 1.0000 1.0079
1501 2 H 1 20.366120 13.250815 13.945458 1.0000 1.0079
1502 2 H 1 19.168280 14.345603 13.822769 1.0000 1.0079
1503 2 H 1 12.245228 12.833331 13.195211 1.0000 1.0079
1504 2 H 1 13.350279 12.344908 12.378932 1.0000 1.0079
1505 2 H 1 10.123122 22.855692 22.125635 1.0000 1.0079
1506 2 H 1 10.622624 22.465778 20.768601 1.0000 1.0079
1507 2 H 1 18.780506 15.874759 14.947060 1.0000 1.0079
1508 2 H 1 19.228144 17.293330 14.332102 1.0000 1.0079
1509 2 H 1 21.361690 24.711530 21.736219 1.0000 1.0079
1510 2 H 1 22.069827 23.778579 20.639935 1.0000 1.0079
1511 2 H 1 18.213254 20.072391 9.011452 1.0000 1.0079
1512 2 H 1 18.255093 21.558180 8.783983 1.0000 1.0079
1513 2 H 1 14.279346 19.347593 23.702770 1.0000 1.0079
1514 2 H 1 13.087277 20.091801 24.306040 1.0000 1.0079
1515 2 H 1 24.534746 22.878772 -0.582452 1.0000 1.0079
1516 2 H 1 24.226882 23.015889 0.837588 1.0000 1.0079
1517 2 H 1 21.905479 13.835898 16.080076 1.0000 1.0079
1518 2 H 1 21.797703 14.325836 17.600968 1.0000 1.0079
1519 2 H 1 21.955146 23.711987 14.747406 1.0000 1.0079
1520 2 H 1 22.692559 22.759155 13.788996 1.0000 1.0079
1521 2 H 1 22.048402 14.311829 2.192799 1.0000 1.0079
1522 2 H 1 21.752555 14.221548 0.656629 1.0000 1.0079
1523 2 H 1 23.805203 17.740771 14.079125 1.0000 1.0079
1524 2 H 1 23.155950 16.560571 13.211267 1.0000 1.0079
1525 2 H 1 1.346862 1.613083 16.199114 1.0000 1.0079
1526 2 H 1 2.765295 1.379443 15.795811 1.0000 1.0079
1527 2 H 1 16.456347 19.458602 15.691299 1.0000 1.0079
1528 2 H 1 15.445121 18.983768 16.705749 1.0000 1.0079
1529 2 H 1 24.509594 18.662065 21.863512 1.0000 1.0079
1530 2 H 1 23.437982 19.534725 21.222148 1.0000 1.0079
1531 2 H 1 0.399844 21.213044 19.544041 1.0000 1.0079
1532 2 H 1 0.375731 22.292733 20.697039 1.0000 1.0079
1533 2 H 1 14.667559 18.569971 10.377070 1.0000 1.0079
1534 2 H 1 15.025698 20.080948 10.888967 1.0000 1.0079
1535 2 H 1 24.007273 22.747516 16.475451 1.0000 1.0079
1536 2 H 1 24.280614 21.818570 17.624669 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-08
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-06
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-08
max_scf 50
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: YES
PW_GRID| Cutoff [a.u.] 400.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -216 215 Points: 432
PW_GRID| Bounds 2 -216 215 Points: 432
PW_GRID| Bounds 3 -216 215 Points: 432
PW_GRID| Volume element (a.u.^3) 0.1286E-02 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 179958.9 186624 174960
PW_GRID| G-Rays 416.6 432 405
PW_GRID| Real Space Points 179958.9 186624 174960
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 133.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -128 127 Points: 256
PW_GRID| Bounds 2 -128 127 Points: 256
PW_GRID| Bounds 3 -128 127 Points: 256
PW_GRID| Volume element (a.u.^3) 0.6182E-02 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 37449.1 110592 0
PW_GRID| G-Rays 146.3 432 0
PW_GRID| Real Space Points 37449.1 40960 36864
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 44.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -72 71 Points: 144
PW_GRID| Bounds 2 -72 71 Points: 144
PW_GRID| Bounds 3 -72 71 Points: 144
PW_GRID| Volume element (a.u.^3) 0.3474E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6665.1 62208 0
PW_GRID| G-Rays 46.3 432 0
PW_GRID| Real Space Points 6665.1 7776 6480
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 14.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -40 40 Points: 81
PW_GRID| Bounds 2 -40 40 Points: 81
PW_GRID| Bounds 3 -40 40 Points: 81
PW_GRID| Volume element (a.u.^3) 0.1952 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1186.3 34992 0
PW_GRID| G-Rays 14.6 432 0
PW_GRID| Real Space Points 1186.3 1458 810
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -216 215 Points: 432
RS_GRID| Bounds 2 -216 215 Points: 432
RS_GRID| Bounds 3 -216 215 Points: 432
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 30
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 30
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 30
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 121.7 122 121
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 114.0 114 114
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 114.0 114 114
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -128 127 Points: 256
RS_GRID| Bounds 2 -128 127 Points: 256
RS_GRID| Bounds 3 -128 127 Points: 256
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 30
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 30
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 30
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 96.6 97 96
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -72 71 Points: 144
RS_GRID| Bounds 2 -72 71 Points: 144
RS_GRID| Bounds 3 -72 71 Points: 144
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -40 40 Points: 81
RS_GRID| Bounds 2 -40 40 Points: 81
RS_GRID| Bounds 3 -40 40 Points: 81
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.3400000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 4.5000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 12
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 7
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 1200
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 H2O-512-pos-1.xyz
MD_PAR| Velocities 1 H2O-512-vel-1.xyz
MD_PAR| Energies 1 H2O-512-1.ener
MD_PAR| Dump 1 H2O-512-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.11082853428E+09 6.18870107374E+09 6.32043219736E+09
ROT| x 0.188215662435 0.901843423320 0.388912977707
ROT| y 0.692655258893 0.158846825206 -0.703559790245
ROT| z 0.696278361535 -0.401803591244 0.594769129429
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 1536
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 0
DOF| Degrees of freedom 4608
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 305.237353
MD_VEL| COM velocity 0.0000000961 0.0000038564 -0.0000130105
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 11776
Number of independent orbital functions: 11776
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.697593 -15.582897230437
2 0.608007 -15.593277319154
3 0.944805E-02 -15.659770137235
4 0.226503E-02 -15.659783652361
5 0.160051E-02 -15.659784065443
6 0.127692E-02 -15.659784215186
7 0.291839E-06 -15.659784477438
Energy components [Hartree] Total Energy :: -15.659784477438
Band Energy :: -2.980625108520
Kinetic Energy :: 11.766743379334
Potential Energy :: -27.426527856772
Virial (-V/T) :: 2.330851194133
Core Energy :: -26.162820415671
XC Energy :: -3.158868538446
Coulomb Energy :: 13.661904476678
Total Pseudopotential Energy :: -37.964261309780
Local Pseudopotential Energy :: -39.243223835279
Nonlocal Pseudopotential Energy :: 1.278962525499
Confinement :: 0.346975147759
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.860201 -23.407252
1 1 4.000 -0.315056 -8.573107
Total Electron Density at R=0: 0.000095
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.250194E-02 -0.375454133505
2 0.568966E-04 -0.375455972423
3 0.827017E-09 -0.375455973375
Energy components [Hartree] Total Energy :: -0.375455973375
Band Energy :: -0.076516850896
Kinetic Energy :: 0.771422489739
Potential Energy :: -1.146878463113
Virial (-V/T) :: 1.486706024738
Core Energy :: -0.456286017180
XC Energy :: -0.314218908312
Coulomb Energy :: 0.395048952118
Total Pseudopotential Energy :: -1.238744778808
Local Pseudopotential Energy :: -1.238744778808
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.110362718896
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.076517 -2.082129
Total Electron Density at R=0: 0.425177
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
4096 4096.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.10000000 energy_gap : 0.00010000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1568
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 13179430986
HFX_MEM_INFO| Number of sph. ERI's calculated: 46361880557
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1632932862
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 8392
HFX_MEM_INFO| Whereof max-vals [MiB]: 7018
HFX_MEM_INFO| Total compression factor ERI's RAM: 1.48
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 288
HFX_MEM_INFO| Size of buffers [MiB]: 228
HFX_MEM_INFO| Number of periodic image cells considered: 7
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 2080
1 OT DIIS 0.10E+00 163.6 0.01499020 -8564.9630608219 -8.56E+03
2 OT DIIS 0.10E+00 16.8 0.01159857 -8837.8324805013 -2.73E+02
3 OT DIIS 0.10E+00 16.8 0.00646105 -8911.2987170204 -7.35E+01
4 OT DIIS 0.10E+00 17.0 0.00413348 -8941.4098884567 -3.01E+01
5 OT DIIS 0.10E+00 16.9 0.00238780 -8953.7545665648 -1.23E+01
6 OT DIIS 0.10E+00 16.9 0.00153309 -8959.5704448671 -5.82E+00
7 OT DIIS 0.10E+00 16.9 0.00110630 -8961.9383056467 -2.37E+00
8 OT DIIS 0.10E+00 16.9 0.00079643 -8963.2397702623 -1.30E+00
9 OT DIIS 0.10E+00 16.9 0.00062349 -8964.0262310310 -7.86E-01
10 OT DIIS 0.10E+00 16.9 0.00053791 -8964.5699923476 -5.44E-01
11 OT DIIS 0.10E+00 16.9 0.00047864 -8964.9572767891 -3.87E-01
12 OT DIIS 0.10E+00 17.1 0.00034197 -8965.2899359822 -3.33E-01
13 OT DIIS 0.10E+00 16.9 0.00029217 -8965.4582995481 -1.68E-01
14 OT DIIS 0.10E+00 16.9 0.00025018 -8965.5385513849 -8.03E-02
15 OT DIIS 0.10E+00 17.0 0.00014937 -8965.5613366760 -2.28E-02
16 OT DIIS 0.10E+00 16.9 0.00009981 -8965.5848667556 -2.35E-02
17 OT DIIS 0.10E+00 17.1 0.00006879 -8965.5981820141 -1.33E-02
18 OT DIIS 0.10E+00 16.9 0.00003850 -8965.6055287044 -7.35E-03
19 OT DIIS 0.10E+00 17.0 0.00002911 -8965.6092671219 -3.74E-03
20 OT DIIS 0.10E+00 17.0 0.00002434 -8965.6110145826 -1.75E-03
21 OT DIIS 0.10E+00 17.1 0.00002239 -8965.6121468572 -1.13E-03
22 OT DIIS 0.10E+00 16.9 0.00001559 -8965.6131491124 -1.00E-03
23 OT DIIS 0.10E+00 17.1 0.00001542 -8965.6138019377 -6.53E-04
24 OT DIIS 0.10E+00 17.1 0.00001248 -8965.6141927714 -3.91E-04
25 OT DIIS 0.10E+00 16.9 0.00001112 -8965.6146149261 -4.22E-04
26 OT DIIS 0.10E+00 17.1 0.00001003 -8965.6149440174 -3.29E-04
27 OT DIIS 0.10E+00 17.1 0.00000844 -8965.6152907344 -3.47E-04
28 OT DIIS 0.10E+00 17.1 0.00000767 -8965.6155728003 -2.82E-04
29 OT DIIS 0.10E+00 17.1 0.00000729 -8965.6157749325 -2.02E-04
30 OT DIIS 0.10E+00 17.1 0.00000637 -8965.6159576169 -1.83E-04
31 OT DIIS 0.10E+00 17.1 0.00000614 -8965.6161613885 -2.04E-04
32 OT DIIS 0.10E+00 17.1 0.00000563 -8965.6162702819 -1.09E-04
33 OT DIIS 0.10E+00 17.1 0.00000517 -8965.6164056704 -1.35E-04
34 OT DIIS 0.10E+00 17.1 0.00000475 -8965.6165052750 -9.96E-05
35 OT DIIS 0.10E+00 17.0 0.00000427 -8965.6165877262 -8.25E-05
36 OT DIIS 0.10E+00 17.0 0.00000392 -8965.6166697931 -8.21E-05
37 OT DIIS 0.10E+00 17.0 0.00000379 -8965.6167356666 -6.59E-05
38 OT DIIS 0.10E+00 17.0 0.00000344 -8965.6167855129 -4.98E-05
39 OT DIIS 0.10E+00 16.9 0.00000325 -8965.6168544717 -6.90E-05
40 OT DIIS 0.10E+00 17.1 0.00000309 -8965.6168880408 -3.36E-05
41 OT DIIS 0.10E+00 17.0 0.00000289 -8965.6169337407 -4.57E-05
42 OT DIIS 0.10E+00 17.1 0.00000273 -8965.6169692065 -3.55E-05
43 OT DIIS 0.10E+00 17.1 0.00000253 -8965.6169974649 -2.83E-05
44 OT DIIS 0.10E+00 17.1 0.00000237 -8965.6170272382 -2.98E-05
45 OT DIIS 0.10E+00 17.0 0.00000228 -8965.6170516290 -2.44E-05
46 OT DIIS 0.10E+00 17.0 0.00000213 -8965.6170673087 -1.57E-05
47 OT DIIS 0.10E+00 16.9 0.00000202 -8965.6170920864 -2.48E-05
48 OT DIIS 0.10E+00 16.9 0.00000197 -8965.6171048307 -1.27E-05
49 OT DIIS 0.10E+00 17.1 0.00000188 -8965.6171244088 -1.96E-05
50 OT DIIS 0.10E+00 17.1 0.00000182 -8965.6171411790 -1.68E-05
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: -4095.9999999998 0.0000000002
Core density on regular grids: 4095.9999999984 -0.0000000016
Total charge density on r-space grids: -0.0000000014
Total charge density g-space grids: -0.0000000014
Overlap energy of the core charge distribution: 0.00006478856430
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.30667187525887
Hartree energy: 9154.83956719466551
Exchange-correlation energy: -1649.69202342152334
Hartree-Fock Exchange energy: -692.93034626435110
Dispersion energy: -1.75441262828440
Total energy: -8965.61714117904194
outer SCF iter = 1 RMS gradient = 0.18E-05 energy = -8965.6171411790
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.10000000 energy_gap : 0.00010000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.10E+00 142.6 0.00313475 -8965.6171544875 -1.33E-05
2 OT DIIS 0.10E+00 16.9 0.00740398 -8943.3853752129 2.22E+01
3 OT DIIS 0.10E+00 17.1 0.00708966 -8917.4165398201 2.60E+01
4 OT DIIS 0.10E+00 17.0 0.00728337 -8897.4273924339 2.00E+01
5 OT DIIS 0.10E+00 17.0 0.00699039 -8891.4657141723 5.96E+00
6 OT SD 0.10E+00 17.0 0.00758530 -8886.5469159526 4.92E+00
7 OT DIIS 0.10E+00 17.0 0.00963937 -8858.5845625348 2.80E+01
8 OT DIIS 0.10E+00 16.9 0.00900813 -8885.1600865606 -2.66E+01
9 OT DIIS 0.10E+00 16.9 0.00782342 -8863.5622130528 2.16E+01
10 OT DIIS 0.10E+00 17.1 0.00835120 -8837.6762813246 2.59E+01
11 OT DIIS 0.10E+00 17.1 0.00825650 -8824.1032708514 1.36E+01
12 OT DIIS 0.10E+00 17.0 0.00741093 -8822.3719488486 1.73E+00
13 OT DIIS 0.10E+00 16.8 0.00812736 -8820.0460995982 2.33E+00
14 OT DIIS 0.10E+00 17.0 0.00887805 -8812.3081125380 7.74E+00
15 OT DIIS 0.10E+00 16.9 0.00931623 -8807.9437906922 4.36E+00
16 OT DIIS 0.10E+00 17.1 0.00986201 -8787.2804848216 2.07E+01
17 OT DIIS 0.10E+00 17.1 0.00819587 -8792.6518658004 -5.37E+00
18 OT DIIS 0.10E+00 17.1 0.01045793 -8780.1644702840 1.25E+01
19 OT DIIS 0.10E+00 16.9 0.01219999 -8786.7543929437 -6.59E+00
20 OT DIIS 0.10E+00 16.9 0.01106274 -8799.7770883024 -1.30E+01
21 OT DIIS 0.10E+00 16.9 0.00814627 -8808.2076271366 -8.43E+00
22 OT DIIS 0.10E+00 17.1 0.00582171 -8814.1820722777 -5.97E+00
23 OT DIIS 0.10E+00 16.9 0.00550293 -8813.5362775355 6.46E-01
24 OT DIIS 0.10E+00 16.9 0.00542280 -8818.8437522876 -5.31E+00
25 OT DIIS 0.10E+00 16.9 0.00531199 -8815.1453607017 3.70E+00
26 OT DIIS 0.10E+00 17.0 0.00469978 -8819.0622229215 -3.92E+00
27 OT DIIS 0.10E+00 16.9 0.00431692 -8816.8314564532 2.23E+00
28 OT DIIS 0.10E+00 16.8 0.00459519 -8819.1843116165 -2.35E+00
29 OT DIIS 0.10E+00 17.0 0.00449275 -8818.1671780329 1.02E+00
30 OT DIIS 0.10E+00 16.9 0.00432021 -8820.2165666158 -2.05E+00
31 OT DIIS 0.10E+00 17.1 0.00448561 -8818.1298368283 2.09E+00
32 OT DIIS 0.10E+00 16.9 0.00413053 -8820.4377747685 -2.31E+00
33 OT DIIS 0.10E+00 16.9 0.00437231 -8819.4138153690 1.02E+00
34 OT DIIS 0.10E+00 16.9 0.00414711 -8822.3665339061 -2.95E+00
35 OT DIIS 0.10E+00 16.9 0.00521241 -8813.0759123967 9.29E+00
36 OT DIIS 0.10E+00 16.9 0.00411122 -8815.7534715126 -2.68E+00
37 OT DIIS 0.10E+00 16.9 0.00443086 -8811.4786307646 4.27E+00
38 OT DIIS 0.10E+00 16.8 0.00374484 -8813.5308598547 -2.05E+00
39 OT DIIS 0.10E+00 16.9 0.00348729 -8812.0795161628 1.45E+00
40 OT DIIS 0.10E+00 16.9 0.00343749 -8810.0119488114 2.07E+00
41 OT DIIS 0.10E+00 17.1 0.00325901 -8810.2330741588 -2.21E-01
42 OT DIIS 0.10E+00 17.0 0.00301090 -8809.9725991306 2.60E-01
43 OT DIIS 0.10E+00 16.9 0.00313586 -8808.9908097153 9.82E-01
44 OT DIIS 0.10E+00 16.8 0.00294598 -8809.2392755429 -2.48E-01
45 OT DIIS 0.10E+00 16.9 0.00315874 -8808.1481933383 1.09E+00
46 OT DIIS 0.10E+00 16.8 0.00308462 -8808.4115961215 -2.63E-01
47 OT DIIS 0.10E+00 16.8 0.00299416 -8807.4560413556 9.56E-01
48 OT DIIS 0.10E+00 16.9 0.00289448 -8808.0913146378 -6.35E-01
49 OT DIIS 0.10E+00 16.9 0.00284932 -8807.8344608919 2.57E-01
50 OT DIIS 0.10E+00 17.0 0.00293958 -8807.2822807987 5.52E-01
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: -4102.8078245356 -6.8078245356
Core density on regular grids: 4095.9999999984 -0.0000000016
Total charge density on r-space grids: -6.8078245372
Total charge density g-space grids: -6.8078245372
Overlap energy of the core charge distribution: 0.00006478856430
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6685.06635835588531
Hartree energy: 9316.87683376765926
Exchange-correlation energy: -1630.77119570886657
Hartree-Fock Exchange energy: -660.31326665031156
Dispersion energy: -1.75441262828440
Total energy: -8807.28228079872679
outer SCF iter = 2 RMS gradient = 0.29E-02 energy = -8807.2822807987
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ cp_fm_cholesky.F:104 *
*******************************************************************************
===== Routine Calling Stack =====
8 cp_fm_cholesky_decompose
7 make_basis_sm
6 init_scf_loop
5 scf_env_do_scf
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: H2O-512-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 448
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-09-07 18:55:34.852
***** ** *** *** ** PROGRAM STARTED ON cm4r13c03s03
** **** ****** PROGRAM STARTED BY di35heh
***** ** ** ** ** PROGRAM PROCESS ID 204907
**** ** ******* ** PROGRAM STARTED IN /dss/dsshome1/03/di35heh/H2O-512/pw6b
95d3/HF_34/H2O/md1
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number:
CP2K| cp2kflags: omp libint fftw3 fftw3_mkl libxc parallel scalapack xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 2025-08-01 16:39:38
CP2K| Program compiled on cm4devel
CP2K| Program compiled for x86_64
CP2K| Data directory path /dss/lrzsys/sys/spack/release/24.4.0/opt/icelake/c
CP2K| Input file name H2O_512.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-512
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 448
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8480+
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527995988 527995924 527995988 527995960
MEMORY| MemFree 474682572 472659124 477368768 475357488
MEMORY| Buffers 1140 1128 1140 1131
MEMORY| Cached 10885876 7166604 18014932 11088349
MEMORY| Slab 1505328 1505328 1882916 1633525
MEMORY| SReclaimable 263280 256816 369572 292517
MEMORY| MemLikelyFree 485832868 484816732 491044756 486739486
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 15369.530104
CELL_TOP| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_TOP| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_TOP| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 15369.530104
CELL| Vector a [angstrom]: 24.863 0.000 0.000 |a| = 24.863000
CELL| Vector b [angstrom]: 0.000 24.863 0.000 |b| = 24.863000
CELL| Vector c [angstrom]: 0.000 0.000 24.863 |c| = 24.863000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 15369.530104
CELL_REF| Vector a [angstrom 24.863 0.000 0.000 |a| = 24.863000
CELL_REF| Vector b [angstrom 0.000 24.863 0.000 |b| = 24.863000
CELL_REF| Vector c [angstrom 0.000 0.000 24.863 |c| = 24.863000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
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** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
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DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_MGGA_XC_PW6B95:
FUNCTIONAL| [1] Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005),
FUNCTIONAL| doi: 10.1021/jp050536c
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| a1 Damping Factor: 0.4145
vdW POTENTIAL| s8 Scaling Factor: 1.2177
vdW POTENTIAL| a2 Damping Factor: 4.8593
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 400.0
QS| Multi grid cutoff [a.u.]: 1) grid level 400.0
QS| 2) grid level 133.3
QS| 3) grid level 44.4
QS| 4) grid level 14.8
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 40.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-06
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-14
QS| eps_rho_gspace: 1.0E-12
QS| eps_rho_rspace: 1.0E-12
QS| eps_gvg_rspace: 1.0E-06
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-08
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 512
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 8
Number of spherical basis functions: 8
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.270610 0.267404
2 1 1s 0.884930 0.707256
8.504090 -0.906597
3 1 1px 0.310400 0.330250
3 1 1py 0.310400 0.330250
3 1 1pz 0.310400 0.330250
4 1 1px 1.382560 1.756990
6.082640 3.818529
4 1 1py 1.382560 1.756990
6.082640 3.818529
4 1 1pz 1.382560 1.756990
6.082640 3.818529
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE0-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.214783
Electronic configuration (s p d ...): 2 4 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.246710 -16.655333 2.508548
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.221002 18.343705
2. Atomic kind: H Number of atoms: 1024
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 3
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 5
Number of spherical basis functions: 5
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.068468 -0.133023
2.680223 -0.177618
0.791502 -0.258419
0.239116 -0.107525
0.082193 -0.014019
1 2 3s 10.068468 0.344673
2.680223 1.819821
0.791502 -0.999069
0.239116 0.017430
0.082193 0.082660
1 3 3px 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
1 3 3py 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
1 3 3pz 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
Auxiliary Fit Basis Set cFIT3
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 2
Number of spherical basis functions: 2
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.404894
3.585030 0.334062
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 1536
- Shell sets: 1536
- Shells: 5632
- Primitive Cartesian functions: 7680
- Cartesian basis functions: 12288
- Spherical basis functions: 11776
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 4096
- Shells: 4096
- Primitive Cartesian functions: 6144
- Cartesian basis functions: 6144
- Spherical basis functions: 6144
Maximum angular momentum 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 5.286865 6.529745 6.978869 6.0000 15.9994
2 1 O 8 4.706213 4.912410 8.980763 6.0000 15.9994
3 1 O 8 3.878767 17.726590 16.685857 6.0000 15.9994
4 1 O 8 10.861090 14.127842 12.725370 6.0000 15.9994
5 1 O 8 22.448412 5.856242 5.882850 6.0000 15.9994
6 1 O 8 24.325191 1.176189 9.847841 6.0000 15.9994
7 1 O 8 2.300744 23.283060 5.971121 6.0000 15.9994
8 1 O 8 14.291984 5.760217 5.362569 6.0000 15.9994
9 1 O 8 11.811800 2.739450 13.116535 6.0000 15.9994
10 1 O 8 9.707315 11.524470 5.360725 6.0000 15.9994
11 1 O 8 2.436340 9.326104 22.041827 6.0000 15.9994
12 1 O 8 2.437958 11.382476 6.558257 6.0000 15.9994
13 1 O 8 2.989175 11.390133 1.923144 6.0000 15.9994
14 1 O 8 8.834255 3.567118 20.986454 6.0000 15.9994
15 1 O 8 16.263637 1.245004 4.771604 6.0000 15.9994
16 1 O 8 1.905384 9.361713 9.595068 6.0000 15.9994
17 1 O 8 7.132080 1.168611 12.362869 6.0000 15.9994
18 1 O 8 7.542192 4.771301 4.423329 6.0000 15.9994
19 1 O 8 4.373160 1.633539 4.403518 6.0000 15.9994
20 1 O 8 6.639182 3.276062 8.274943 6.0000 15.9994
21 1 O 8 24.822276 10.829935 1.696638 6.0000 15.9994
22 1 O 8 5.529372 4.096514 21.872918 6.0000 15.9994
23 1 O 8 6.170836 6.350069 2.110243 6.0000 15.9994
24 1 O 8 7.959517 6.968684 7.875507 6.0000 15.9994
25 1 O 8 2.196398 3.879689 9.524090 6.0000 15.9994
26 1 O 8 6.843797 15.969988 4.198898 6.0000 15.9994
27 1 O 8 8.068704 9.956944 6.887764 6.0000 15.9994
28 1 O 8 11.576994 10.813962 3.234543 6.0000 15.9994
29 1 O 8 6.957405 11.489665 2.881642 6.0000 15.9994
30 1 O 8 6.056516 12.650344 13.408002 6.0000 15.9994
31 1 O 8 5.297707 17.012147 14.546188 6.0000 15.9994
32 1 O 8 7.990013 7.596992 3.823412 6.0000 15.9994
33 1 O 8 1.976978 6.692090 7.678486 6.0000 15.9994
34 1 O 8 11.900637 1.889049 0.645005 6.0000 15.9994
35 1 O 8 23.522076 3.918022 10.308400 6.0000 15.9994
36 1 O 8 17.477264 24.771349 8.659722 6.0000 15.9994
37 1 O 8 5.733434 12.183500 8.347300 6.0000 15.9994
38 1 O 8 4.658882 24.389513 2.719439 6.0000 15.9994
39 1 O 8 11.466617 6.533918 7.970244 6.0000 15.9994
40 1 O 8 16.921077 2.884957 9.046384 6.0000 15.9994
41 1 O 8 7.343357 2.214133 3.708930 6.0000 15.9994
42 1 O 8 11.820922 2.810538 9.547677 6.0000 15.9994
43 1 O 8 10.155994 14.081250 8.901946 6.0000 15.9994
44 1 O 8 6.456907 3.618585 1.086783 6.0000 15.9994
45 1 O 8 1.171298 0.843898 5.187216 6.0000 15.9994
46 1 O 8 4.646277 10.652489 11.701139 6.0000 15.9994
47 1 O 8 8.108131 25.236133 0.826655 6.0000 15.9994
48 1 O 8 1.678556 2.527684 22.285017 6.0000 15.9994
49 1 O 8 0.622979 8.773470 4.066538 6.0000 15.9994
50 1 O 8 10.180341 2.137575 3.176699 6.0000 15.9994
51 1 O 8 8.332523 4.804296 10.251293 6.0000 15.9994
52 1 O 8 23.614242 4.009721 0.159968 6.0000 15.9994
53 1 O 8 3.147680 13.231962 8.626412 6.0000 15.9994
54 1 O 8 8.919723 11.843703 11.268555 6.0000 15.9994
55 1 O 8 10.244414 23.272661 3.075867 6.0000 15.9994
56 1 O 8 1.317786 6.153787 4.465202 6.0000 15.9994
57 1 O 8 11.965446 4.041937 7.214908 6.0000 15.9994
58 1 O 8 21.583352 1.561512 2.250079 6.0000 15.9994
59 1 O 8 10.284599 14.255783 5.520400 6.0000 15.9994
60 1 O 8 8.960285 4.489162 6.807402 6.0000 15.9994
61 1 O 8 8.070548 7.861415 10.222765 6.0000 15.9994
62 1 O 8 10.919061 11.570922 9.661449 6.0000 15.9994
63 1 O 8 6.221911 9.530391 4.981063 6.0000 15.9994
64 1 O 8 12.963018 14.959203 4.992540 6.0000 15.9994
65 1 O 8 0.763398 7.129766 20.450741 6.0000 15.9994
66 1 O 8 1.295243 11.863131 16.011471 6.0000 15.9994
67 1 O 8 23.413041 13.109267 12.386488 6.0000 15.9994
68 1 O 8 6.871684 10.272538 21.988317 6.0000 15.9994
69 1 O 8 1.699091 2.705006 19.784644 6.0000 15.9994
70 1 O 8 6.745980 4.853546 12.631733 6.0000 15.9994
71 1 O 8 6.872915 22.727340 22.564089 6.0000 15.9994
72 1 O 8 13.441540 5.451359 18.408118 6.0000 15.9994
73 1 O 8 9.651561 2.500607 -0.623980 6.0000 15.9994
74 1 O 8 8.705394 8.083299 21.341746 6.0000 15.9994
75 1 O 8 0.787260 3.958941 14.272539 6.0000 15.9994
76 1 O 8 22.110919 9.607456 19.102252 6.0000 15.9994
77 1 O 8 7.836766 14.144880 11.787019 6.0000 15.9994
78 1 O 8 8.308743 4.694284 14.775572 6.0000 15.9994
79 1 O 8 1.846817 24.032884 17.727616 6.0000 15.9994
80 1 O 8 6.130267 7.371608 18.553399 6.0000 15.9994
81 1 O 8 21.614028 23.464882 18.949551 6.0000 15.9994
82 1 O 8 8.733348 24.622186 18.459543 6.0000 15.9994
83 1 O 8 2.400196 17.819887 20.363863 6.0000 15.9994
84 1 O 8 5.391151 0.330673 0.007190 6.0000 15.9994
85 1 O 8 6.879758 10.590286 10.180198 6.0000 15.9994
86 1 O 8 2.555420 9.758826 13.838607 6.0000 15.9994
87 1 O 8 12.973283 10.804146 18.119275 6.0000 15.9994
88 1 O 8 3.607923 9.528610 18.831483 6.0000 15.9994
89 1 O 8 2.207114 23.608820 22.314828 6.0000 15.9994
90 1 O 8 8.763813 17.656716 17.057107 6.0000 15.9994
91 1 O 8 6.783314 10.651270 17.003114 6.0000 15.9994
92 1 O 8 11.480688 5.610332 16.660179 6.0000 15.9994
93 1 O 8 9.959522 7.777417 17.681829 6.0000 15.9994
94 1 O 8 5.023049 8.062236 22.308745 6.0000 15.9994
95 1 O 8 22.117065 8.640241 1.215433 6.0000 15.9994
96 1 O 8 5.977178 10.024802 19.401261 6.0000 15.9994
97 1 O 8 2.456564 14.258214 15.276769 6.0000 15.9994
98 1 O 8 5.990688 20.914262 19.567580 6.0000 15.9994
99 1 O 8 4.961575 23.597824 14.508935 6.0000 15.9994
100 1 O 8 13.069915 3.433638 15.529875 6.0000 15.9994
101 1 O 8 23.195373 14.065053 14.951755 6.0000 15.9994
102 1 O 8 5.878014 1.857398 20.447553 6.0000 15.9994
103 1 O 8 12.526280 12.125287 20.476347 6.0000 15.9994
104 1 O 8 11.296690 8.899248 24.235964 6.0000 15.9994
105 1 O 8 7.835375 5.811136 17.186481 6.0000 15.9994
106 1 O 8 4.385148 23.120477 23.541753 6.0000 15.9994
107 1 O 8 9.494711 13.946854 16.946963 6.0000 15.9994
108 1 O 8 4.393781 6.082063 20.415896 6.0000 15.9994
109 1 O 8 24.000758 3.032222 19.493658 6.0000 15.9994
110 1 O 8 24.687721 9.171139 23.399412 6.0000 15.9994
111 1 O 8 8.962751 1.100689 21.895916 6.0000 15.9994
112 1 O 8 0.845025 4.789709 11.605636 6.0000 15.9994
113 1 O 8 23.402535 6.847871 16.085369 6.0000 15.9994
114 1 O 8 10.944849 1.506928 18.522221 6.0000 15.9994
115 1 O 8 11.265937 4.594992 1.878610 6.0000 15.9994
116 1 O 8 5.597589 6.721950 11.187262 6.0000 15.9994
117 1 O 8 0.274124 5.280873 22.421578 6.0000 15.9994
118 1 O 8 4.542985 8.499858 2.191878 6.0000 15.9994
119 1 O 8 16.785459 1.425226 1.570354 6.0000 15.9994
120 1 O 8 4.120028 16.482729 10.177823 6.0000 15.9994
121 1 O 8 7.789910 5.678769 22.268569 6.0000 15.9994
122 1 O 8 5.298363 22.890643 17.868653 6.0000 15.9994
123 1 O 8 10.873330 11.685325 16.204016 6.0000 15.9994
124 1 O 8 2.293563 9.410472 16.562034 6.0000 15.9994
125 1 O 8 4.282847 5.725718 24.289004 6.0000 15.9994
126 1 O 8 10.468989 13.819753 21.817814 6.0000 15.9994
127 1 O 8 9.085858 3.591340 18.333073 6.0000 15.9994
128 1 O 8 16.342652 6.825427 23.751630 6.0000 15.9994
129 1 O 8 23.120239 19.209698 14.921625 6.0000 15.9994
130 1 O 8 24.076185 22.191996 22.694931 6.0000 15.9994
131 1 O 8 4.149580 4.762048 4.897066 6.0000 15.9994
132 1 O 8 11.841911 25.246413 6.982409 6.0000 15.9994
133 1 O 8 3.169839 20.644000 23.592719 6.0000 15.9994
134 1 O 8 4.991079 16.232175 0.142303 6.0000 15.9994
135 1 O 8 22.331245 8.134091 13.711397 6.0000 15.9994
136 1 O 8 12.750555 24.098608 3.433616 6.0000 15.9994
137 1 O 8 8.669332 12.177739 14.193498 6.0000 15.9994
138 1 O 8 12.244378 16.844344 7.785824 6.0000 15.9994
139 1 O 8 4.406430 1.889897 6.931315 6.0000 15.9994
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442 1 O 8 14.437605 18.058515 1.463419 6.0000 15.9994
443 1 O 8 21.308369 17.342812 1.913990 6.0000 15.9994
444 1 O 8 14.396342 18.495655 6.861273 6.0000 15.9994
445 1 O 8 23.016299 15.385885 7.460066 6.0000 15.9994
446 1 O 8 24.168091 2.126792 7.274330 6.0000 15.9994
447 1 O 8 18.654946 16.411457 1.971543 6.0000 15.9994
448 1 O 8 18.896206 0.613557 6.273683 6.0000 15.9994
449 1 O 8 6.665508 12.231569 23.843353 6.0000 15.9994
450 1 O 8 16.961800 15.180349 17.751049 6.0000 15.9994
451 1 O 8 19.948617 21.614308 22.154015 6.0000 15.9994
452 1 O 8 21.449619 19.222672 21.925270 6.0000 15.9994
453 1 O 8 10.317138 15.544809 14.839922 6.0000 15.9994
454 1 O 8 16.227364 21.358013 11.774882 6.0000 15.9994
455 1 O 8 22.986341 4.655329 17.684431 6.0000 15.9994
456 1 O 8 1.939924 8.094045 1.423242 6.0000 15.9994
457 1 O 8 18.914349 13.456841 16.391916 6.0000 15.9994
458 1 O 8 5.947415 24.199001 10.386723 6.0000 15.9994
459 1 O 8 12.598232 21.498477 10.132609 6.0000 15.9994
460 1 O 8 14.737180 22.742117 16.783483 6.0000 15.9994
461 1 O 8 21.044396 1.759118 18.425105 6.0000 15.9994
462 1 O 8 20.244577 11.385309 4.470490 6.0000 15.9994
463 1 O 8 0.020164 14.763706 1.073393 6.0000 15.9994
464 1 O 8 21.879259 20.414886 12.469028 6.0000 15.9994
465 1 O 8 10.473448 19.525099 19.671407 6.0000 15.9994
466 1 O 8 22.997440 15.515387 10.153938 6.0000 15.9994
467 1 O 8 12.869514 16.100997 15.627631 6.0000 15.9994
468 1 O 8 12.662885 14.528556 18.855588 6.0000 15.9994
469 1 O 8 19.500518 21.759721 11.833913 6.0000 15.9994
470 1 O 8 18.166986 17.208422 10.726246 6.0000 15.9994
471 1 O 8 21.723472 15.914229 12.414505 6.0000 15.9994
472 1 O 8 18.455348 17.914279 17.471205 6.0000 15.9994
473 1 O 8 15.194441 16.551747 14.318756 6.0000 15.9994
474 1 O 8 20.556508 21.301339 16.087830 6.0000 15.9994
475 1 O 8 24.445430 17.800944 7.541682 6.0000 15.9994
476 1 O 8 21.976951 16.688599 16.239817 6.0000 15.9994
477 1 O 8 19.103728 18.570706 12.834737 6.0000 15.9994
478 1 O 8 20.433073 23.147923 6.111056 6.0000 15.9994
479 1 O 8 14.343787 23.822884 23.599202 6.0000 15.9994
480 1 O 8 23.747857 15.199414 19.738517 6.0000 15.9994
481 1 O 8 16.666913 21.652381 18.103438 6.0000 15.9994
482 1 O 8 20.055443 14.102523 8.546355 6.0000 15.9994
483 1 O 8 16.541967 19.154404 13.636482 6.0000 15.9994
484 1 O 8 2.088764 16.905720 25.009229 6.0000 15.9994
485 1 O 8 12.603491 2.407981 20.346017 6.0000 15.9994
486 1 O 8 18.193024 10.665885 17.357203 6.0000 15.9994
487 1 O 8 3.648559 21.999364 20.542806 6.0000 15.9994
488 1 O 8 24.398594 12.126697 20.187678 6.0000 15.9994
489 1 O 8 19.730159 19.346814 19.552680 6.0000 15.9994
490 1 O 8 5.040580 19.497139 2.773116 6.0000 15.9994
491 1 O 8 24.553199 19.917260 12.403540 6.0000 15.9994
492 1 O 8 22.370105 19.040849 10.163831 6.0000 15.9994
493 1 O 8 14.419778 0.563191 16.250890 6.0000 15.9994
494 1 O 8 20.951557 23.541800 24.356940 6.0000 15.9994
495 1 O 8 20.088424 14.180320 13.733730 6.0000 15.9994
496 1 O 8 13.057909 12.294396 13.275575 6.0000 15.9994
497 1 O 8 10.675976 22.240094 21.720974 6.0000 15.9994
498 1 O 8 19.120986 16.736620 15.101146 6.0000 15.9994
499 1 O 8 22.169954 24.318689 21.445188 6.0000 15.9994
500 1 O 8 18.722885 20.832710 9.191488 6.0000 15.9994
501 1 O 8 13.970280 19.880334 24.438679 6.0000 15.9994
502 1 O 8 24.643194 23.451057 0.132900 6.0000 15.9994
503 1 O 8 21.515482 13.742328 16.952929 6.0000 15.9994
504 1 O 8 22.303254 22.861107 14.664664 6.0000 15.9994
505 1 O 8 22.098139 14.771590 1.327897 6.0000 15.9994
506 1 O 8 23.828485 16.783472 13.867306 6.0000 15.9994
507 1 O 8 1.875167 1.633606 15.405348 6.0000 15.9994
508 1 O 8 16.326984 19.408673 16.660373 6.0000 15.9994
509 1 O 8 24.198493 19.511317 21.790259 6.0000 15.9994
510 1 O 8 0.813158 21.983895 19.901886 6.0000 15.9994
511 1 O 8 14.889649 19.506364 10.132993 6.0000 15.9994
512 1 O 8 24.063026 22.712271 17.395442 6.0000 15.9994
513 2 H 1 4.836865 5.877852 7.544926 1.0000 1.0079
514 2 H 1 4.787179 7.265496 6.696351 1.0000 1.0079
515 2 H 1 4.944379 5.419737 9.743733 1.0000 1.0079
516 2 H 1 3.922848 4.327503 9.235350 1.0000 1.0079
517 2 H 1 4.237027 18.527539 16.974784 1.0000 1.0079
518 2 H 1 4.294100 17.564704 15.833797 1.0000 1.0079
519 2 H 1 11.271675 14.721328 12.119220 1.0000 1.0079
520 2 H 1 9.940797 13.981591 12.400392 1.0000 1.0079
521 2 H 1 22.422492 4.991963 5.457387 1.0000 1.0079
522 2 H 1 22.983786 5.721257 6.622370 1.0000 1.0079
523 2 H 1 23.816281 0.402887 9.896279 1.0000 1.0079
524 2 H 1 25.130989 0.925678 10.349733 1.0000 1.0079
525 2 H 1 2.018420 24.193498 5.744568 1.0000 1.0079
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530 2 H 1 12.647143 2.620840 12.621675 1.0000 1.0079
531 2 H 1 9.016157 11.219040 4.742479 1.0000 1.0079
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534 2 H 1 3.171808 8.850152 22.385058 1.0000 1.0079
535 2 H 1 2.827421 11.639200 5.728343 1.0000 1.0079
536 2 H 1 2.915233 10.590564 6.767861 1.0000 1.0079
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539 2 H 1 9.137695 2.693568 21.295897 1.0000 1.0079
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553 2 H 1 23.982505 11.218644 1.891659 1.0000 1.0079
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1103 2 H 1 1.006356 14.643049 11.892185 1.0000 1.0079
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1109 2 H 1 19.743657 10.635391 10.039144 1.0000 1.0079
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1331 2 H 1 17.896525 19.513050 6.110425 1.0000 1.0079
1332 2 H 1 17.396295 18.373413 5.292757 1.0000 1.0079
1333 2 H 1 18.519191 19.973987 24.323011 1.0000 1.0079
1334 2 H 1 19.052310 21.172242 23.579693 1.0000 1.0079
1335 2 H 1 6.833213 17.405210 6.869286 1.0000 1.0079
1336 2 H 1 6.885939 18.585592 6.027015 1.0000 1.0079
1337 2 H 1 1.008265 19.852450 -0.647520 1.0000 1.0079
1338 2 H 1 1.010002 18.730536 0.334131 1.0000 1.0079
1339 2 H 1 16.841191 6.353986 13.020453 1.0000 1.0079
1340 2 H 1 15.952425 7.540639 12.840972 1.0000 1.0079
1341 2 H 1 13.814482 23.611496 13.584063 1.0000 1.0079
1342 2 H 1 14.652224 22.821875 14.569828 1.0000 1.0079
1343 2 H 1 14.398787 16.398928 10.146077 1.0000 1.0079
1344 2 H 1 15.008662 16.732776 11.573169 1.0000 1.0079
1345 2 H 1 10.805182 22.198145 5.283793 1.0000 1.0079
1346 2 H 1 11.359503 23.502149 5.991056 1.0000 1.0079
1347 2 H 1 20.995865 12.135939 19.257174 1.0000 1.0079
1348 2 H 1 22.390526 12.304035 20.184071 1.0000 1.0079
1349 2 H 1 16.093825 17.410214 23.402669 1.0000 1.0079
1350 2 H 1 17.291087 17.557775 24.346140 1.0000 1.0079
1351 2 H 1 1.343609 14.745930 2.336068 1.0000 1.0079
1352 2 H 1 2.251709 13.742483 3.054739 1.0000 1.0079
1353 2 H 1 16.239140 19.259394 9.221424 1.0000 1.0079
1354 2 H 1 16.964846 18.398298 8.091101 1.0000 1.0079
1355 2 H 1 17.433636 17.543200 2.870710 1.0000 1.0079
1356 2 H 1 16.646130 18.834971 3.062450 1.0000 1.0079
1357 2 H 1 20.537585 19.398166 5.205036 1.0000 1.0079
1358 2 H 1 21.631979 20.338788 4.928507 1.0000 1.0079
1359 2 H 1 4.345501 17.741305 5.970966 1.0000 1.0079
1360 2 H 1 3.580507 18.877990 5.433911 1.0000 1.0079
1361 2 H 1 17.402709 12.234724 0.983964 1.0000 1.0079
1362 2 H 1 16.934667 12.303625 -0.421133 1.0000 1.0079
1363 2 H 1 16.321010 12.082952 13.095299 1.0000 1.0079
1364 2 H 1 16.525062 11.718908 11.542569 1.0000 1.0079
1365 2 H 1 21.633414 23.904024 3.520876 1.0000 1.0079
1366 2 H 1 22.910812 23.073715 3.379533 1.0000 1.0079
1367 2 H 1 15.715410 16.427609 5.090626 1.0000 1.0079
1368 2 H 1 16.214211 15.352595 6.055343 1.0000 1.0079
1369 2 H 1 9.146273 0.437581 9.240594 1.0000 1.0079
1370 2 H 1 10.282408 -0.584102 9.389957 1.0000 1.0079
1371 2 H 1 13.856137 4.113319 9.171618 1.0000 1.0079
1372 2 H 1 14.000829 3.041525 10.307704 1.0000 1.0079
1373 2 H 1 10.063270 17.566420 22.459754 1.0000 1.0079
1374 2 H 1 11.597683 17.632619 22.490701 1.0000 1.0079
1375 2 H 1 9.675874 16.097494 24.014615 1.0000 1.0079
1376 2 H 1 8.234100 15.989108 23.579431 1.0000 1.0079
1377 2 H 1 17.850400 21.762483 4.869807 1.0000 1.0079
1378 2 H 1 18.983192 22.070846 5.854998 1.0000 1.0079
1379 2 H 1 17.428820 14.386930 22.870522 1.0000 1.0079
1380 2 H 1 16.911929 15.431720 23.992314 1.0000 1.0079
1381 2 H 1 2.590823 22.181781 10.050845 1.0000 1.0079
1382 2 H 1 4.031342 22.424737 10.530915 1.0000 1.0079
1383 2 H 1 16.617183 17.626259 20.008547 1.0000 1.0079
1384 2 H 1 16.579764 18.872517 20.831231 1.0000 1.0079
1385 2 H 1 10.661853 19.153609 15.045223 1.0000 1.0079
1386 2 H 1 11.701670 18.283842 15.715694 1.0000 1.0079
1387 2 H 1 0.091020 21.265746 7.516250 1.0000 1.0079
1388 2 H 1 0.916270 22.237771 8.314274 1.0000 1.0079
1389 2 H 1 18.500898 13.929353 0.178690 1.0000 1.0079
1390 2 H 1 19.620711 13.008285 0.593767 1.0000 1.0079
1391 2 H 1 19.045691 1.320093 23.350235 1.0000 1.0079
1392 2 H 1 19.680683 0.160818 24.119828 1.0000 1.0079
1393 2 H 1 19.791591 17.254290 9.567562 1.0000 1.0079
1394 2 H 1 21.299144 17.450211 9.683557 1.0000 1.0079
1395 2 H 1 15.193312 17.789207 1.009065 1.0000 1.0079
1396 2 H 1 13.990176 18.676137 0.893227 1.0000 1.0079
1397 2 H 1 21.633576 17.633873 2.781772 1.0000 1.0079
1398 2 H 1 21.635989 16.478768 1.769163 1.0000 1.0079
1399 2 H 1 15.072575 17.823569 6.954307 1.0000 1.0079
1400 2 H 1 14.422414 19.011693 7.606781 1.0000 1.0079
1401 2 H 1 22.147689 15.345127 7.009634 1.0000 1.0079
1402 2 H 1 23.504369 14.617318 7.300632 1.0000 1.0079
1403 2 H 1 24.377693 1.825628 8.108747 1.0000 1.0079
1404 2 H 1 23.189368 1.953332 7.185236 1.0000 1.0079
1405 2 H 1 19.550935 16.780319 2.122767 1.0000 1.0079
1406 2 H 1 18.676051 15.586406 1.532529 1.0000 1.0079
1407 2 H 1 19.455256 -0.154581 6.256524 1.0000 1.0079
1408 2 H 1 18.584835 0.685766 7.174164 1.0000 1.0079
1409 2 H 1 6.834356 11.617102 23.099169 1.0000 1.0079
1410 2 H 1 7.539689 12.383037 24.226884 1.0000 1.0079
1411 2 H 1 17.170645 16.151557 17.730781 1.0000 1.0079
1412 2 H 1 17.787041 14.735626 17.639315 1.0000 1.0079
1413 2 H 1 20.626950 21.044163 21.883481 1.0000 1.0079
1414 2 H 1 19.312167 21.827963 21.448407 1.0000 1.0079
1415 2 H 1 20.729086 18.643661 21.619135 1.0000 1.0079
1416 2 H 1 21.767487 18.835600 22.740096 1.0000 1.0079
1417 2 H 1 10.616057 14.918304 14.171530 1.0000 1.0079
1418 2 H 1 11.092587 16.085229 15.047220 1.0000 1.0079
1419 2 H 1 17.127279 21.515132 11.641950 1.0000 1.0079
1420 2 H 1 15.942447 22.178529 12.193105 1.0000 1.0079
1421 2 H 1 22.186216 4.713650 18.196193 1.0000 1.0079
1422 2 H 1 22.895332 4.122381 16.885918 1.0000 1.0079
1423 2 H 1 2.003921 8.663824 0.670290 1.0000 1.0079
1424 2 H 1 1.563168 7.228065 0.996308 1.0000 1.0079
1425 2 H 1 18.831839 12.547116 16.487317 1.0000 1.0079
1426 2 H 1 19.834790 13.623264 16.658536 1.0000 1.0079
1427 2 H 1 5.950107 23.219809 10.617637 1.0000 1.0079
1428 2 H 1 5.042584 24.509140 10.487450 1.0000 1.0079
1429 2 H 1 11.721919 21.135663 10.314899 1.0000 1.0079
1430 2 H 1 13.149167 21.256008 10.816732 1.0000 1.0079
1431 2 H 1 13.814458 22.590758 16.877164 1.0000 1.0079
1432 2 H 1 14.773845 23.680494 16.632078 1.0000 1.0079
1433 2 H 1 20.312776 1.198684 18.684960 1.0000 1.0079
1434 2 H 1 21.744080 1.676521 19.072542 1.0000 1.0079
1435 2 H 1 20.119156 10.811585 3.688679 1.0000 1.0079
1436 2 H 1 20.235923 10.829506 5.267261 1.0000 1.0079
1437 2 H 1 -0.964793 14.771882 1.095379 1.0000 1.0079
1438 2 H 1 0.227334 14.021567 0.411958 1.0000 1.0079
1439 2 H 1 22.670714 20.844563 12.274731 1.0000 1.0079
1440 2 H 1 21.145689 20.977394 12.364136 1.0000 1.0079
1441 2 H 1 9.700286 20.010976 19.563141 1.0000 1.0079
1442 2 H 1 10.481620 19.217866 20.561139 1.0000 1.0079
1443 2 H 1 23.687429 14.873152 10.331344 1.0000 1.0079
1444 2 H 1 22.857262 15.463608 9.163693 1.0000 1.0079
1445 2 H 1 13.099945 15.288268 16.102735 1.0000 1.0079
1446 2 H 1 13.582547 16.336770 15.102220 1.0000 1.0079
1447 2 H 1 12.016811 15.236296 18.569738 1.0000 1.0079
1448 2 H 1 13.200808 14.235326 18.179403 1.0000 1.0079
1449 2 H 1 19.910566 22.609293 11.697335 1.0000 1.0079
1450 2 H 1 19.091263 21.354182 11.082415 1.0000 1.0079
1451 2 H 1 17.571132 17.756001 10.214916 1.0000 1.0079
1452 2 H 1 17.698095 16.431771 11.022205 1.0000 1.0079
1453 2 H 1 21.028956 15.382753 12.788351 1.0000 1.0079
1454 2 H 1 21.928389 15.747589 11.465305 1.0000 1.0079
1455 2 H 1 18.775508 17.593967 16.672333 1.0000 1.0079
1456 2 H 1 17.703164 18.495510 17.250756 1.0000 1.0079
1457 2 H 1 15.882755 16.154026 14.799675 1.0000 1.0079
1458 2 H 1 15.535713 17.478641 14.307395 1.0000 1.0079
1459 2 H 1 20.967318 20.527856 16.490413 1.0000 1.0079
1460 2 H 1 21.222889 21.844503 15.613996 1.0000 1.0079
1461 2 H 1 25.388619 17.750207 7.545919 1.0000 1.0079
1462 2 H 1 23.994773 16.958525 7.478688 1.0000 1.0079
1463 2 H 1 21.161126 16.473153 15.881731 1.0000 1.0079
1464 2 H 1 22.412782 17.431239 15.796427 1.0000 1.0079
1465 2 H 1 19.820060 19.183991 12.776905 1.0000 1.0079
1466 2 H 1 18.825705 18.119190 12.004037 1.0000 1.0079
1467 2 H 1 21.383827 23.377889 6.351161 1.0000 1.0079
1468 2 H 1 20.451535 23.093251 5.192593 1.0000 1.0079
1469 2 H 1 14.123000 23.316044 24.389798 1.0000 1.0079
1470 2 H 1 15.221546 23.667173 23.343381 1.0000 1.0079
1471 2 H 1 24.438068 14.925425 19.127682 1.0000 1.0079
1472 2 H 1 23.996046 15.045113 20.639134 1.0000 1.0079
1473 2 H 1 16.567131 20.715612 17.956526 1.0000 1.0079
1474 2 H 1 15.902578 22.045909 17.727437 1.0000 1.0079
1475 2 H 1 20.244123 15.022423 8.665357 1.0000 1.0079
1476 2 H 1 20.244694 13.963230 7.646761 1.0000 1.0079
1477 2 H 1 17.396563 18.816458 13.484780 1.0000 1.0079
1478 2 H 1 16.405909 20.014023 13.178414 1.0000 1.0079
1479 2 H 1 1.621268 16.337526 25.583074 1.0000 1.0079
1480 2 H 1 2.973604 16.625020 24.930182 1.0000 1.0079
1481 2 H 1 11.875317 2.155641 19.791567 1.0000 1.0079
1482 2 H 1 12.969861 1.739826 20.949174 1.0000 1.0079
1483 2 H 1 18.038939 10.152821 16.532444 1.0000 1.0079
1484 2 H 1 18.587250 10.042524 17.977935 1.0000 1.0079
1485 2 H 1 3.432792 22.643746 21.162169 1.0000 1.0079
1486 2 H 1 2.933051 22.049582 19.922882 1.0000 1.0079
1487 2 H 1 24.989447 12.711438 19.794970 1.0000 1.0079
1488 2 H 1 24.571352 11.992941 21.079448 1.0000 1.0079
1489 2 H 1 19.228293 18.687065 19.155650 1.0000 1.0079
1490 2 H 1 19.196876 20.122649 19.591336 1.0000 1.0079
1491 2 H 1 4.819447 20.174203 3.426854 1.0000 1.0079
1492 2 H 1 4.821357 18.570552 2.963555 1.0000 1.0079
1493 2 H 1 24.942914 19.234960 11.871304 1.0000 1.0079
1494 2 H 1 24.821938 20.690704 11.941896 1.0000 1.0079
1495 2 H 1 23.319524 18.925738 10.209292 1.0000 1.0079
1496 2 H 1 22.047883 19.227314 11.068259 1.0000 1.0079
1497 2 H 1 14.637149 1.168561 16.911771 1.0000 1.0079
1498 2 H 1 13.480180 0.509254 16.321166 1.0000 1.0079
1499 2 H 1 21.182631 22.885009 25.010056 1.0000 1.0079
1500 2 H 1 20.645440 22.986632 23.612500 1.0000 1.0079
1501 2 H 1 20.366120 13.250815 13.945458 1.0000 1.0079
1502 2 H 1 19.168280 14.345603 13.822769 1.0000 1.0079
1503 2 H 1 12.245228 12.833331 13.195211 1.0000 1.0079
1504 2 H 1 13.350279 12.344908 12.378932 1.0000 1.0079
1505 2 H 1 10.123122 22.855692 22.125635 1.0000 1.0079
1506 2 H 1 10.622624 22.465778 20.768601 1.0000 1.0079
1507 2 H 1 18.780506 15.874759 14.947060 1.0000 1.0079
1508 2 H 1 19.228144 17.293330 14.332102 1.0000 1.0079
1509 2 H 1 21.361690 24.711530 21.736219 1.0000 1.0079
1510 2 H 1 22.069827 23.778579 20.639935 1.0000 1.0079
1511 2 H 1 18.213254 20.072391 9.011452 1.0000 1.0079
1512 2 H 1 18.255093 21.558180 8.783983 1.0000 1.0079
1513 2 H 1 14.279346 19.347593 23.702770 1.0000 1.0079
1514 2 H 1 13.087277 20.091801 24.306040 1.0000 1.0079
1515 2 H 1 24.534746 22.878772 -0.582452 1.0000 1.0079
1516 2 H 1 24.226882 23.015889 0.837588 1.0000 1.0079
1517 2 H 1 21.905479 13.835898 16.080076 1.0000 1.0079
1518 2 H 1 21.797703 14.325836 17.600968 1.0000 1.0079
1519 2 H 1 21.955146 23.711987 14.747406 1.0000 1.0079
1520 2 H 1 22.692559 22.759155 13.788996 1.0000 1.0079
1521 2 H 1 22.048402 14.311829 2.192799 1.0000 1.0079
1522 2 H 1 21.752555 14.221548 0.656629 1.0000 1.0079
1523 2 H 1 23.805203 17.740771 14.079125 1.0000 1.0079
1524 2 H 1 23.155950 16.560571 13.211267 1.0000 1.0079
1525 2 H 1 1.346862 1.613083 16.199114 1.0000 1.0079
1526 2 H 1 2.765295 1.379443 15.795811 1.0000 1.0079
1527 2 H 1 16.456347 19.458602 15.691299 1.0000 1.0079
1528 2 H 1 15.445121 18.983768 16.705749 1.0000 1.0079
1529 2 H 1 24.509594 18.662065 21.863512 1.0000 1.0079
1530 2 H 1 23.437982 19.534725 21.222148 1.0000 1.0079
1531 2 H 1 0.399844 21.213044 19.544041 1.0000 1.0079
1532 2 H 1 0.375731 22.292733 20.697039 1.0000 1.0079
1533 2 H 1 14.667559 18.569971 10.377070 1.0000 1.0079
1534 2 H 1 15.025698 20.080948 10.888967 1.0000 1.0079
1535 2 H 1 24.007273 22.747516 16.475451 1.0000 1.0079
1536 2 H 1 24.280614 21.818570 17.624669 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-08
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-07
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-08
max_scf 50
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: YES
PW_GRID| Cutoff [a.u.] 400.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -216 215 Points: 432
PW_GRID| Bounds 2 -216 215 Points: 432
PW_GRID| Bounds 3 -216 215 Points: 432
PW_GRID| Volume element (a.u.^3) 0.1286E-02 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 179958.9 186624 174960
PW_GRID| G-Rays 416.6 432 405
PW_GRID| Real Space Points 179958.9 186624 174960
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 133.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -128 127 Points: 256
PW_GRID| Bounds 2 -128 127 Points: 256
PW_GRID| Bounds 3 -128 127 Points: 256
PW_GRID| Volume element (a.u.^3) 0.6182E-02 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 37449.1 110592 0
PW_GRID| G-Rays 146.3 432 0
PW_GRID| Real Space Points 37449.1 40960 36864
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 44.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -72 71 Points: 144
PW_GRID| Bounds 2 -72 71 Points: 144
PW_GRID| Bounds 3 -72 71 Points: 144
PW_GRID| Volume element (a.u.^3) 0.3474E-01 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6665.1 62208 0
PW_GRID| G-Rays 46.3 432 0
PW_GRID| Real Space Points 6665.1 7776 6480
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 448 processors
PW_GRID| Real space group dimensions 16 28
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 14.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -40 40 Points: 81
PW_GRID| Bounds 2 -40 40 Points: 81
PW_GRID| Bounds 3 -40 40 Points: 81
PW_GRID| Volume element (a.u.^3) 0.1952 Volume (a.u.^3) 103718.7315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1186.3 34992 0
PW_GRID| G-Rays 14.6 432 0
PW_GRID| Real Space Points 1186.3 1458 810
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -216 215 Points: 432
RS_GRID| Bounds 2 -216 215 Points: 432
RS_GRID| Bounds 3 -216 215 Points: 432
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 30
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 30
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 30
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 121.7 122 121
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 114.0 114 114
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 114.0 114 114
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -128 127 Points: 256
RS_GRID| Bounds 2 -128 127 Points: 256
RS_GRID| Bounds 3 -128 127 Points: 256
RS_GRID| Real space distribution over 7 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 30
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 30
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 30
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 96.6 97 96
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -72 71 Points: 144
RS_GRID| Bounds 2 -72 71 Points: 144
RS_GRID| Bounds 3 -72 71 Points: 144
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -40 40 Points: 81
RS_GRID| Bounds 2 -40 40 Points: 81
RS_GRID| Bounds 3 -40 40 Points: 81
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.3400000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 4.5000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 12
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 7
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 1200
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 H2O-512-pos-1.xyz
MD_PAR| Velocities 1 H2O-512-vel-1.xyz
MD_PAR| Energies 1 H2O-512-1.ener
MD_PAR| Dump 1 H2O-512-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.11082853428E+09 6.18870107374E+09 6.32043219736E+09
ROT| x 0.188215662435 0.901843423320 0.388912977707
ROT| y 0.692655258893 0.158846825206 -0.703559790245
ROT| z 0.696278361535 -0.401803591244 0.594769129429
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 1536
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 0
DOF| Degrees of freedom 4608
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 305.237353
MD_VEL| COM velocity 0.0000000961 0.0000038564 -0.0000130105
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 11776
Number of independent orbital functions: 11776
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.697593 -15.582897230437
2 0.608007 -15.593277319154
3 0.944805E-02 -15.659770137235
4 0.226503E-02 -15.659783652361
5 0.160051E-02 -15.659784065443
6 0.127692E-02 -15.659784215186
7 0.291839E-06 -15.659784477438
Energy components [Hartree] Total Energy :: -15.659784477438
Band Energy :: -2.980625108520
Kinetic Energy :: 11.766743379334
Potential Energy :: -27.426527856772
Virial (-V/T) :: 2.330851194133
Core Energy :: -26.162820415671
XC Energy :: -3.158868538446
Coulomb Energy :: 13.661904476678
Total Pseudopotential Energy :: -37.964261309780
Local Pseudopotential Energy :: -39.243223835279
Nonlocal Pseudopotential Energy :: 1.278962525499
Confinement :: 0.346975147759
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.860201 -23.407252
1 1 4.000 -0.315056 -8.573107
Total Electron Density at R=0: 0.000095
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.250194E-02 -0.375454133505
2 0.568966E-04 -0.375455972423
3 0.827017E-09 -0.375455973375
Energy components [Hartree] Total Energy :: -0.375455973375
Band Energy :: -0.076516850896
Kinetic Energy :: 0.771422489739
Potential Energy :: -1.146878463113
Virial (-V/T) :: 1.486706024738
Core Energy :: -0.456286017180
XC Energy :: -0.314218908312
Coulomb Energy :: 0.395048952118
Total Pseudopotential Energy :: -1.238744778808
Local Pseudopotential Energy :: -1.238744778808
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.110362718896
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.076517 -2.082129
Total Electron Density at R=0: 0.425177
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
4096 4096.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.10000000 energy_gap : 0.00010000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1565
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 13179430986
HFX_MEM_INFO| Number of sph. ERI's calculated: 46361880557
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1632932862
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 8392
HFX_MEM_INFO| Whereof max-vals [MiB]: 7018
HFX_MEM_INFO| Total compression factor ERI's RAM: 1.48
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 288
HFX_MEM_INFO| Size of buffers [MiB]: 228
HFX_MEM_INFO| Number of periodic image cells considered: 7
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 2085
1 OT DIIS 0.10E+00 164.6 0.01499020 -8564.9630608219 -8.56E+03
2 OT DIIS 0.10E+00 17.0 0.01159857 -8837.8324805013 -2.73E+02
3 OT DIIS 0.10E+00 17.0 0.00646105 -8911.2987170204 -7.35E+01
4 OT DIIS 0.10E+00 17.0 0.00413348 -8941.4098884567 -3.01E+01
5 OT DIIS 0.10E+00 17.1 0.00238780 -8953.7545665648 -1.23E+01
6 OT DIIS 0.10E+00 17.0 0.00153309 -8959.5704448671 -5.82E+00
7 OT DIIS 0.10E+00 17.1 0.00110630 -8961.9383056467 -2.37E+00
8 OT DIIS 0.10E+00 16.8 0.00079643 -8963.2397702623 -1.30E+00
9 OT DIIS 0.10E+00 17.0 0.00062349 -8964.0262310310 -7.86E-01
10 OT DIIS 0.10E+00 17.0 0.00053791 -8964.5699923476 -5.44E-01
11 OT DIIS 0.10E+00 17.1 0.00047864 -8964.9572767891 -3.87E-01
12 OT DIIS 0.10E+00 17.0 0.00034197 -8965.2899359822 -3.33E-01
13 OT DIIS 0.10E+00 16.9 0.00029217 -8965.4582995481 -1.68E-01
14 OT DIIS 0.10E+00 16.9 0.00025018 -8965.5385513849 -8.03E-02
15 OT DIIS 0.10E+00 17.0 0.00014937 -8965.5613366760 -2.28E-02
16 OT DIIS 0.10E+00 17.1 0.00009981 -8965.5848667556 -2.35E-02
17 OT DIIS 0.10E+00 17.1 0.00006879 -8965.5981820141 -1.33E-02
18 OT DIIS 0.10E+00 17.1 0.00003850 -8965.6055287044 -7.35E-03
19 OT DIIS 0.10E+00 17.1 0.00002911 -8965.6092671219 -3.74E-03
20 OT DIIS 0.10E+00 17.1 0.00002434 -8965.6110145826 -1.75E-03
21 OT DIIS 0.10E+00 17.1 0.00002239 -8965.6121468572 -1.13E-03
22 OT DIIS 0.10E+00 16.9 0.00001559 -8965.6131491124 -1.00E-03
23 OT DIIS 0.10E+00 17.0 0.00001542 -8965.6138019377 -6.53E-04
24 OT DIIS 0.10E+00 17.1 0.00001248 -8965.6141927714 -3.91E-04
25 OT DIIS 0.10E+00 17.1 0.00001112 -8965.6146149261 -4.22E-04
26 OT DIIS 0.10E+00 17.1 0.00001003 -8965.6149440174 -3.29E-04
27 OT DIIS 0.10E+00 17.0 0.00000844 -8965.6152907344 -3.47E-04
28 OT DIIS 0.10E+00 17.1 0.00000767 -8965.6155728003 -2.82E-04
29 OT DIIS 0.10E+00 17.0 0.00000729 -8965.6157749325 -2.02E-04
30 OT DIIS 0.10E+00 16.8 0.00000637 -8965.6159576169 -1.83E-04
31 OT DIIS 0.10E+00 16.9 0.00000614 -8965.6161613885 -2.04E-04
32 OT DIIS 0.10E+00 17.0 0.00000563 -8965.6162702819 -1.09E-04
33 OT DIIS 0.10E+00 16.9 0.00000517 -8965.6164056704 -1.35E-04
34 OT DIIS 0.10E+00 17.0 0.00000475 -8965.6165052750 -9.96E-05
35 OT DIIS 0.10E+00 17.0 0.00000427 -8965.6165877262 -8.25E-05
36 OT DIIS 0.10E+00 17.0 0.00000392 -8965.6166697931 -8.21E-05
37 OT DIIS 0.10E+00 17.1 0.00000379 -8965.6167356666 -6.59E-05
38 OT DIIS 0.10E+00 17.1 0.00000344 -8965.6167855129 -4.98E-05
39 OT DIIS 0.10E+00 17.1 0.00000325 -8965.6168544717 -6.90E-05
40 OT DIIS 0.10E+00 17.1 0.00000309 -8965.6168880408 -3.36E-05
41 OT DIIS 0.10E+00 17.1 0.00000289 -8965.6169337407 -4.57E-05
42 OT DIIS 0.10E+00 17.1 0.00000273 -8965.6169692065 -3.55E-05
43 OT DIIS 0.10E+00 17.0 0.00000253 -8965.6169974649 -2.83E-05
44 OT DIIS 0.10E+00 17.0 0.00000237 -8965.6170272382 -2.98E-05
45 OT DIIS 0.10E+00 17.1 0.00000228 -8965.6170516290 -2.44E-05
46 OT DIIS 0.10E+00 17.1 0.00000213 -8965.6170673087 -1.57E-05
47 OT DIIS 0.10E+00 17.0 0.00000202 -8965.6170920864 -2.48E-05
48 OT DIIS 0.10E+00 17.1 0.00000197 -8965.6171048307 -1.27E-05
49 OT DIIS 0.10E+00 17.0 0.00000188 -8965.6171244088 -1.96E-05
50 OT DIIS 0.10E+00 17.1 0.00000182 -8965.6171411790 -1.68E-05
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: -4095.9999999998 0.0000000002
Core density on regular grids: 4095.9999999984 -0.0000000016
Total charge density on r-space grids: -0.0000000014
Total charge density g-space grids: -0.0000000014
Overlap energy of the core charge distribution: 0.00006478856430
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.30667187525432
Hartree energy: 9154.83956719466551
Exchange-correlation energy: -1649.69202342152357
Hartree-Fock Exchange energy: -692.93034626435110
Dispersion energy: -1.75441262828440
Total energy: -8965.61714117904739
outer SCF iter = 1 RMS gradient = 0.18E-05 energy = -8965.6171411790
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.10000000 energy_gap : 0.00010000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.10E+00 140.9 0.00001170 -8965.6171544875 -1.33E-05
2 OT DIIS 0.10E+00 16.7 0.00000542 -8965.6173957122 -2.41E-04
3 OT DIIS 0.10E+00 16.7 0.00000033 -8965.6174622533 -6.65E-05
4 OT DIIS 0.10E+00 16.8 0.00000005 -8965.6174625040 -2.51E-07
5 OT DIIS 0.10E+00 16.8 0.00000002 -8965.6174625094 -5.43E-09
6 OT DIIS 0.10E+00 16.6 3.1455E-09 -8965.6174625102 -7.73E-10
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -4095.9999999998 0.0000000002
Core density on regular grids: 4095.9999999984 -0.0000000016
Total charge density on r-space grids: -0.0000000014
Total charge density g-space grids: -0.0000000014
Overlap energy of the core charge distribution: 0.00006478856430
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6740.30558750586897
Hartree energy: 9154.84034917382996
Exchange-correlation energy: -1649.69198568995125
Hartree-Fock Exchange energy: -692.93040293685749
Dispersion energy: -1.75441262828440
Total energy: -8965.61746251020304
outer SCF iter = 2 RMS gradient = 0.31E-08 energy = -8965.6174625102
outer SCF loop converged in 2 iterations or 56 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 O 1 6.299003 -0.299003
2 O 1 6.316710 -0.316710
3 O 1 6.275950 -0.275950
4 O 1 6.270370 -0.270370
5 O 1 6.272233 -0.272233
6 O 1 6.255300 -0.255300
7 O 1 6.298181 -0.298181
8 O 1 6.292001 -0.292001
9 O 1 6.320334 -0.320334
10 O 1 6.312826 -0.312826
11 O 1 6.280466 -0.280466
12 O 1 6.275170 -0.275170
13 O 1 6.262318 -0.262318
14 O 1 6.305312 -0.305312
15 O 1 6.300380 -0.300380
16 O 1 6.220096 -0.220096
17 O 1 6.213508 -0.213508
18 O 1 6.285152 -0.285152
19 O 1 6.297764 -0.297764
20 O 1 6.288444 -0.288444
21 O 1 6.255452 -0.255452
22 O 1 6.283235 -0.283235
23 O 1 6.282400 -0.282400
24 O 1 6.287783 -0.287783
25 O 1 6.335994 -0.335994
26 O 1 6.297135 -0.297135
27 O 1 6.302968 -0.302968
28 O 1 6.300270 -0.300270
29 O 1 6.267115 -0.267115
30 O 1 6.278881 -0.278881
31 O 1 6.262315 -0.262315
32 O 1 6.312882 -0.312882
33 O 1 6.244597 -0.244597
34 O 1 6.264054 -0.264054
35 O 1 6.258625 -0.258625
36 O 1 6.284657 -0.284657
37 O 1 6.279735 -0.279735
38 O 1 6.316150 -0.316150
39 O 1 6.250203 -0.250203
40 O 1 6.262134 -0.262134
41 O 1 6.325059 -0.325059
42 O 1 6.323187 -0.323187
43 O 1 6.298123 -0.298123
44 O 1 6.279325 -0.279325
45 O 1 6.278375 -0.278375
46 O 1 6.300520 -0.300520
47 O 1 6.285846 -0.285846
48 O 1 6.207637 -0.207637
49 O 1 6.278586 -0.278586
50 O 1 6.281734 -0.281734
51 O 1 6.269948 -0.269948
52 O 1 6.281071 -0.281071
53 O 1 6.287650 -0.287650
54 O 1 6.244327 -0.244327
55 O 1 6.295699 -0.295699
56 O 1 6.261275 -0.261275
57 O 1 6.260050 -0.260050
58 O 1 6.269906 -0.269906
59 O 1 6.305677 -0.305677
60 O 1 6.269383 -0.269383
61 O 1 6.321873 -0.321873
62 O 1 6.345874 -0.345874
63 O 1 6.257702 -0.257702
64 O 1 6.264833 -0.264833
65 O 1 6.282740 -0.282740
66 O 1 6.286298 -0.286298
67 O 1 6.277361 -0.277361
68 O 1 6.296935 -0.296935
69 O 1 6.403619 -0.403619
70 O 1 6.278642 -0.278642
71 O 1 6.321195 -0.321195
72 O 1 6.311944 -0.311944
73 O 1 6.266076 -0.266076
74 O 1 6.279889 -0.279889
75 O 1 6.303766 -0.303766
76 O 1 6.276490 -0.276490
77 O 1 6.321106 -0.321106
78 O 1 6.276561 -0.276561
79 O 1 6.256309 -0.256309
80 O 1 6.317054 -0.317054
81 O 1 6.208814 -0.208814
82 O 1 6.285529 -0.285529
83 O 1 6.317846 -0.317846
84 O 1 6.323963 -0.323963
85 O 1 6.272990 -0.272990
86 O 1 6.317476 -0.317476
87 O 1 6.305600 -0.305600
88 O 1 6.253239 -0.253239
89 O 1 6.235986 -0.235986
90 O 1 6.253101 -0.253101
91 O 1 6.287679 -0.287679
92 O 1 6.289512 -0.289512
93 O 1 6.242960 -0.242960
94 O 1 6.332983 -0.332983
95 O 1 6.244896 -0.244896
96 O 1 6.270336 -0.270336
97 O 1 6.278682 -0.278682
98 O 1 6.287082 -0.287082
99 O 1 6.285979 -0.285979
100 O 1 6.284931 -0.284931
101 O 1 6.264246 -0.264246
102 O 1 6.292908 -0.292908
103 O 1 6.268042 -0.268042
104 O 1 6.298737 -0.298737
105 O 1 6.293476 -0.293476
106 O 1 6.297272 -0.297272
107 O 1 6.273678 -0.273678
108 O 1 6.297123 -0.297123
109 O 1 6.246331 -0.246331
110 O 1 6.253816 -0.253816
111 O 1 6.236540 -0.236540
112 O 1 6.280837 -0.280837
113 O 1 6.218107 -0.218107
114 O 1 6.337549 -0.337549
115 O 1 6.357748 -0.357748
116 O 1 6.321122 -0.321122
117 O 1 6.259321 -0.259321
118 O 1 6.271564 -0.271564
119 O 1 6.287388 -0.287388
120 O 1 6.291918 -0.291918
121 O 1 6.301052 -0.301052
122 O 1 6.259491 -0.259491
123 O 1 6.303091 -0.303091
124 O 1 6.333201 -0.333201
125 O 1 6.256670 -0.256670
126 O 1 6.277778 -0.277778
127 O 1 6.295336 -0.295336
128 O 1 6.258587 -0.258587
129 O 1 6.257463 -0.257463
130 O 1 6.241813 -0.241813
131 O 1 6.262160 -0.262160
132 O 1 6.254975 -0.254975
133 O 1 6.265922 -0.265922
134 O 1 6.299684 -0.299684
135 O 1 6.274559 -0.274559
136 O 1 6.301897 -0.301897
137 O 1 6.266371 -0.266371
138 O 1 6.259610 -0.259610
139 O 1 6.269186 -0.269186
140 O 1 6.286011 -0.286011
141 O 1 6.339292 -0.339292
142 O 1 6.262297 -0.262297
143 O 1 6.267983 -0.267983
144 O 1 6.305967 -0.305967
145 O 1 6.304856 -0.304856
146 O 1 6.367170 -0.367170
147 O 1 6.352419 -0.352419
148 O 1 6.285943 -0.285943
149 O 1 6.297284 -0.297284
150 O 1 6.253060 -0.253060
151 O 1 6.340873 -0.340873
152 O 1 6.281595 -0.281595
153 O 1 6.301477 -0.301477
154 O 1 6.290193 -0.290193
155 O 1 6.227638 -0.227638
156 O 1 6.320538 -0.320538
157 O 1 6.296347 -0.296347
158 O 1 6.316849 -0.316849
159 O 1 6.354822 -0.354822
160 O 1 6.271770 -0.271770
161 O 1 6.234029 -0.234029
162 O 1 6.303079 -0.303079
163 O 1 6.264599 -0.264599
164 O 1 6.216771 -0.216771
165 O 1 6.278205 -0.278205
166 O 1 6.320496 -0.320496
167 O 1 6.287153 -0.287153
168 O 1 6.271265 -0.271265
169 O 1 6.272715 -0.272715
170 O 1 6.263750 -0.263750
171 O 1 6.362055 -0.362055
172 O 1 6.278888 -0.278888
173 O 1 6.300846 -0.300846
174 O 1 6.343126 -0.343126
175 O 1 6.265876 -0.265876
176 O 1 6.333017 -0.333017
177 O 1 6.359965 -0.359965
178 O 1 6.285546 -0.285546
179 O 1 6.348944 -0.348944
180 O 1 6.293765 -0.293765
181 O 1 6.353330 -0.353330
182 O 1 6.265306 -0.265306
183 O 1 6.247046 -0.247046
184 O 1 6.314269 -0.314269
185 O 1 6.336497 -0.336497
186 O 1 6.271989 -0.271989
187 O 1 6.253076 -0.253076
188 O 1 6.265611 -0.265611
189 O 1 6.302886 -0.302886
190 O 1 6.268869 -0.268869
191 O 1 6.256036 -0.256036
192 O 1 6.309803 -0.309803
193 O 1 6.251424 -0.251424
194 O 1 6.278413 -0.278413
195 O 1 6.259729 -0.259729
196 O 1 6.295811 -0.295811
197 O 1 6.237106 -0.237106
198 O 1 6.256032 -0.256032
199 O 1 6.311363 -0.311363
200 O 1 6.363006 -0.363006
201 O 1 6.270658 -0.270658
202 O 1 6.264097 -0.264097
203 O 1 6.328598 -0.328598
204 O 1 6.259200 -0.259200
205 O 1 6.251884 -0.251884
206 O 1 6.276488 -0.276488
207 O 1 6.244278 -0.244278
208 O 1 6.251922 -0.251922
209 O 1 6.281727 -0.281727
210 O 1 6.294886 -0.294886
211 O 1 6.283946 -0.283946
212 O 1 6.309872 -0.309872
213 O 1 6.254321 -0.254321
214 O 1 6.266205 -0.266205
215 O 1 6.288135 -0.288135
216 O 1 6.274903 -0.274903
217 O 1 6.289784 -0.289784
218 O 1 6.300076 -0.300076
219 O 1 6.216758 -0.216758
220 O 1 6.296455 -0.296455
221 O 1 6.292466 -0.292466
222 O 1 6.289408 -0.289408
223 O 1 6.254279 -0.254279
224 O 1 6.317176 -0.317176
225 O 1 6.277313 -0.277313
226 O 1 6.283606 -0.283606
227 O 1 6.334750 -0.334750
228 O 1 6.266877 -0.266877
229 O 1 6.254709 -0.254709
230 O 1 6.259999 -0.259999
231 O 1 6.288658 -0.288658
232 O 1 6.244956 -0.244956
233 O 1 6.279848 -0.279848
234 O 1 6.285629 -0.285629
235 O 1 6.322967 -0.322967
236 O 1 6.246852 -0.246852
237 O 1 6.249836 -0.249836
238 O 1 6.305053 -0.305053
239 O 1 6.292888 -0.292888
240 O 1 6.271637 -0.271637
241 O 1 6.338725 -0.338725
242 O 1 6.303160 -0.303160
243 O 1 6.259075 -0.259075
244 O 1 6.246078 -0.246078
245 O 1 6.274196 -0.274196
246 O 1 6.317056 -0.317056
247 O 1 6.207112 -0.207112
248 O 1 6.318959 -0.318959
249 O 1 6.351697 -0.351697
250 O 1 6.308015 -0.308015
251 O 1 6.281535 -0.281535
252 O 1 6.254979 -0.254979
253 O 1 6.317182 -0.317182
254 O 1 6.263026 -0.263026
255 O 1 6.327302 -0.327302
256 O 1 6.292069 -0.292069
257 O 1 6.288823 -0.288823
258 O 1 6.321074 -0.321074
259 O 1 6.294810 -0.294810
260 O 1 6.280503 -0.280503
261 O 1 6.257411 -0.257411
262 O 1 6.287217 -0.287217
263 O 1 6.301820 -0.301820
264 O 1 6.280496 -0.280496
265 O 1 6.241428 -0.241428
266 O 1 6.293862 -0.293862
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816 H 2 0.829520 0.170480
817 H 2 0.850795 0.149205
818 H 2 0.867932 0.132068
819 H 2 0.835997 0.164003
820 H 2 0.865739 0.134261
821 H 2 0.877246 0.122754
822 H 2 0.852123 0.147877
823 H 2 0.865405 0.134595
824 H 2 0.861299 0.138701
825 H 2 0.866368 0.133632
826 H 2 0.856748 0.143252
827 H 2 0.844512 0.155488
828 H 2 0.872526 0.127474
829 H 2 0.816120 0.183880
830 H 2 0.841158 0.158842
831 H 2 0.870084 0.129916
832 H 2 0.877239 0.122761
833 H 2 0.866731 0.133269
834 H 2 0.878984 0.121016
835 H 2 0.847824 0.152176
836 H 2 0.859465 0.140535
837 H 2 0.863060 0.136940
838 H 2 0.875483 0.124517
839 H 2 0.890701 0.109299
840 H 2 0.882466 0.117534
841 H 2 0.847771 0.152229
842 H 2 0.840928 0.159072
843 H 2 0.865425 0.134575
844 H 2 0.838451 0.161549
845 H 2 0.849348 0.150652
846 H 2 0.838317 0.161683
847 H 2 0.891628 0.108372
848 H 2 0.859137 0.140863
849 H 2 0.840240 0.159760
850 H 2 0.853252 0.146748
851 H 2 0.860702 0.139298
852 H 2 0.861430 0.138570
853 H 2 0.824664 0.175336
854 H 2 0.847923 0.152077
855 H 2 0.868347 0.131653
856 H 2 0.849028 0.150972
857 H 2 0.875027 0.124973
858 H 2 0.831637 0.168363
859 H 2 0.842326 0.157674
860 H 2 0.867016 0.132984
861 H 2 0.826111 0.173889
862 H 2 0.834196 0.165804
863 H 2 0.866681 0.133319
864 H 2 0.815716 0.184284
865 H 2 0.852222 0.147778
866 H 2 0.846328 0.153672
867 H 2 0.881515 0.118485
868 H 2 0.863305 0.136695
869 H 2 0.833944 0.166056
870 H 2 0.854263 0.145737
871 H 2 0.855136 0.144864
872 H 2 0.840961 0.159039
873 H 2 0.857451 0.142549
874 H 2 0.861219 0.138781
875 H 2 0.866645 0.133355
876 H 2 0.877166 0.122834
877 H 2 0.865556 0.134444
878 H 2 0.875928 0.124072
879 H 2 0.848403 0.151597
880 H 2 0.833740 0.166260
881 H 2 0.854623 0.145377
882 H 2 0.849722 0.150278
883 H 2 0.872512 0.127488
884 H 2 0.851166 0.148834
885 H 2 0.857768 0.142232
886 H 2 0.837571 0.162429
887 H 2 0.862271 0.137729
888 H 2 0.873533 0.126467
889 H 2 0.847980 0.152020
890 H 2 0.838211 0.161789
891 H 2 0.884344 0.115656
892 H 2 0.848085 0.151915
893 H 2 0.857452 0.142548
894 H 2 0.872901 0.127099
895 H 2 0.868542 0.131458
896 H 2 0.861030 0.138970
897 H 2 0.858627 0.141373
898 H 2 0.889071 0.110929
899 H 2 0.888670 0.111330
900 H 2 0.849725 0.150275
901 H 2 0.898750 0.101250
902 H 2 0.848993 0.151007
903 H 2 0.844022 0.155978
904 H 2 0.846281 0.153719
905 H 2 0.890558 0.109442
906 H 2 0.855625 0.144375
907 H 2 0.858012 0.141988
908 H 2 0.849822 0.150178
909 H 2 0.862047 0.137953
910 H 2 0.842539 0.157461
911 H 2 0.835324 0.164676
912 H 2 0.863371 0.136629
913 H 2 0.864386 0.135614
914 H 2 0.857113 0.142887
915 H 2 0.880138 0.119862
916 H 2 0.856270 0.143730
917 H 2 0.840193 0.159807
918 H 2 0.838977 0.161023
919 H 2 0.869708 0.130292
920 H 2 0.865250 0.134750
921 H 2 0.857580 0.142420
922 H 2 0.841739 0.158261
923 H 2 0.844739 0.155261
924 H 2 0.838309 0.161691
925 H 2 0.867648 0.132352
926 H 2 0.881875 0.118125
927 H 2 0.853211 0.146789
928 H 2 0.874058 0.125942
929 H 2 0.853997 0.146003
930 H 2 0.868663 0.131337
931 H 2 0.834274 0.165726
932 H 2 0.855840 0.144160
933 H 2 0.847843 0.152157
934 H 2 0.865557 0.134443
935 H 2 0.865689 0.134311
936 H 2 0.872151 0.127849
937 H 2 0.872140 0.127860
938 H 2 0.854731 0.145269
939 H 2 0.836090 0.163910
940 H 2 0.883099 0.116901
941 H 2 0.844644 0.155356
942 H 2 0.855171 0.144829
943 H 2 0.851857 0.148143
944 H 2 0.848535 0.151465
945 H 2 0.885718 0.114282
946 H 2 0.862457 0.137543
947 H 2 0.846585 0.153415
948 H 2 0.853023 0.146977
949 H 2 0.888597 0.111403
950 H 2 0.859394 0.140606
951 H 2 0.848566 0.151434
952 H 2 0.856313 0.143687
953 H 2 0.852800 0.147200
954 H 2 0.840189 0.159811
955 H 2 0.820658 0.179342
956 H 2 0.844002 0.155998
957 H 2 0.874276 0.125724
958 H 2 0.873165 0.126835
959 H 2 0.841471 0.158529
960 H 2 0.861004 0.138996
961 H 2 0.846856 0.153144
962 H 2 0.894797 0.105203
963 H 2 0.847899 0.152101
964 H 2 0.871788 0.128212
965 H 2 0.866567 0.133433
966 H 2 0.853197 0.146803
967 H 2 0.863853 0.136147
968 H 2 0.879082 0.120918
969 H 2 0.849127 0.150873
970 H 2 0.891106 0.108894
971 H 2 0.844599 0.155401
972 H 2 0.859552 0.140448
973 H 2 0.855185 0.144815
974 H 2 0.850843 0.149157
975 H 2 0.850525 0.149475
976 H 2 0.867077 0.132923
977 H 2 0.848109 0.151891
978 H 2 0.851359 0.148641
979 H 2 0.865885 0.134115
980 H 2 0.869159 0.130841
981 H 2 0.853472 0.146528
982 H 2 0.827362 0.172638
983 H 2 0.841454 0.158546
984 H 2 0.871615 0.128385
985 H 2 0.865198 0.134802
986 H 2 0.865223 0.134777
987 H 2 0.868130 0.131870
988 H 2 0.828273 0.171727
989 H 2 0.876986 0.123014
990 H 2 0.870409 0.129591
991 H 2 0.849512 0.150488
992 H 2 0.868610 0.131390
993 H 2 0.840379 0.159621
994 H 2 0.861079 0.138921
995 H 2 0.842686 0.157314
996 H 2 0.864569 0.135431
997 H 2 0.870161 0.129839
998 H 2 0.875833 0.124167
999 H 2 0.891373 0.108627
1000 H 2 0.855887 0.144113
1001 H 2 0.867774 0.132226
1002 H 2 0.867379 0.132621
1003 H 2 0.857638 0.142362
1004 H 2 0.850530 0.149470
1005 H 2 0.887698 0.112302
1006 H 2 0.873146 0.126854
1007 H 2 0.857840 0.142160
1008 H 2 0.831821 0.168179
1009 H 2 0.853155 0.146845
1010 H 2 0.864543 0.135457
1011 H 2 0.844513 0.155487
1012 H 2 0.873508 0.126492
1013 H 2 0.838717 0.161283
1014 H 2 0.850101 0.149899
1015 H 2 0.884233 0.115767
1016 H 2 0.869871 0.130129
1017 H 2 0.845624 0.154376
1018 H 2 0.844268 0.155732
1019 H 2 0.885083 0.114917
1020 H 2 0.863176 0.136824
1021 H 2 0.849013 0.150987
1022 H 2 0.850387 0.149613
1023 H 2 0.836278 0.163722
1024 H 2 0.866256 0.133744
1025 H 2 0.843112 0.156888
1026 H 2 0.866555 0.133445
1027 H 2 0.847446 0.152554
1028 H 2 0.836008 0.163992
1029 H 2 0.856045 0.143955
1030 H 2 0.860802 0.139198
1031 H 2 0.845124 0.154876
1032 H 2 0.857194 0.142806
1033 H 2 0.858352 0.141648
1034 H 2 0.860740 0.139260
1035 H 2 0.867785 0.132215
1036 H 2 0.853787 0.146213
1037 H 2 0.842908 0.157092
1038 H 2 0.863676 0.136324
1039 H 2 0.882010 0.117990
1040 H 2 0.834021 0.165979
1041 H 2 0.866165 0.133835
1042 H 2 0.872463 0.127537
1043 H 2 0.836848 0.163152
1044 H 2 0.842650 0.157350
1045 H 2 0.862636 0.137364
1046 H 2 0.894472 0.105528
1047 H 2 0.869479 0.130521
1048 H 2 0.874911 0.125089
1049 H 2 0.871002 0.128998
1050 H 2 0.864858 0.135142
1051 H 2 0.844500 0.155500
1052 H 2 0.875602 0.124398
1053 H 2 0.853439 0.146561
1054 H 2 0.864707 0.135293
1055 H 2 0.854007 0.145993
1056 H 2 0.832255 0.167745
1057 H 2 0.835385 0.164615
1058 H 2 0.827867 0.172133
1059 H 2 0.875663 0.124337
1060 H 2 0.869053 0.130947
1061 H 2 0.867085 0.132915
1062 H 2 0.873898 0.126102
1063 H 2 0.850867 0.149133
1064 H 2 0.890099 0.109901
1065 H 2 0.862840 0.137160
1066 H 2 0.883826 0.116174
1067 H 2 0.841467 0.158533
1068 H 2 0.868926 0.131074
1069 H 2 0.870547 0.129453
1070 H 2 0.862482 0.137518
1071 H 2 0.853824 0.146176
1072 H 2 0.866562 0.133438
1073 H 2 0.831955 0.168045
1074 H 2 0.828663 0.171337
1075 H 2 0.854763 0.145237
1076 H 2 0.850703 0.149297
1077 H 2 0.861412 0.138588
1078 H 2 0.883995 0.116005
1079 H 2 0.868154 0.131846
1080 H 2 0.878822 0.121178
1081 H 2 0.867424 0.132576
1082 H 2 0.863788 0.136212
1083 H 2 0.877416 0.122584
1084 H 2 0.886695 0.113305
1085 H 2 0.867010 0.132990
1086 H 2 0.868324 0.131676
1087 H 2 0.864531 0.135469
1088 H 2 0.842639 0.157361
1089 H 2 0.864222 0.135778
1090 H 2 0.885811 0.114189
1091 H 2 0.833869 0.166131
1092 H 2 0.859028 0.140972
1093 H 2 0.878011 0.121989
1094 H 2 0.846016 0.153984
1095 H 2 0.886171 0.113829
1096 H 2 0.874243 0.125757
1097 H 2 0.840734 0.159266
1098 H 2 0.857675 0.142325
1099 H 2 0.854450 0.145550
1100 H 2 0.852491 0.147509
1101 H 2 0.867263 0.132737
1102 H 2 0.864996 0.135004
1103 H 2 0.836834 0.163166
1104 H 2 0.846673 0.153327
1105 H 2 0.882712 0.117288
1106 H 2 0.873093 0.126907
1107 H 2 0.833051 0.166949
1108 H 2 0.849149 0.150851
1109 H 2 0.871263 0.128737
1110 H 2 0.865813 0.134187
1111 H 2 0.838132 0.161868
1112 H 2 0.865669 0.134331
1113 H 2 0.869311 0.130689
1114 H 2 0.837548 0.162452
1115 H 2 0.883501 0.116499
1116 H 2 0.875035 0.124965
1117 H 2 0.850406 0.149594
1118 H 2 0.852780 0.147220
1119 H 2 0.876166 0.123834
1120 H 2 0.867060 0.132940
1121 H 2 0.854491 0.145509
1122 H 2 0.852490 0.147510
1123 H 2 0.840525 0.159475
1124 H 2 0.851752 0.148248
1125 H 2 0.860254 0.139746
1126 H 2 0.872449 0.127551
1127 H 2 0.866130 0.133870
1128 H 2 0.848012 0.151988
1129 H 2 0.845207 0.154793
1130 H 2 0.859571 0.140429
1131 H 2 0.856177 0.143823
1132 H 2 0.850063 0.149937
1133 H 2 0.835199 0.164801
1134 H 2 0.885384 0.114616
1135 H 2 0.864383 0.135617
1136 H 2 0.856229 0.143771
1137 H 2 0.862235 0.137765
1138 H 2 0.872340 0.127660
1139 H 2 0.859154 0.140846
1140 H 2 0.860170 0.139830
1141 H 2 0.862413 0.137587
1142 H 2 0.844888 0.155112
1143 H 2 0.879226 0.120774
1144 H 2 0.873991 0.126009
1145 H 2 0.827162 0.172838
1146 H 2 0.854075 0.145925
1147 H 2 0.854436 0.145564
1148 H 2 0.823430 0.176570
1149 H 2 0.848696 0.151304
1150 H 2 0.846909 0.153091
1151 H 2 0.823855 0.176145
1152 H 2 0.873696 0.126304
1153 H 2 0.852320 0.147680
1154 H 2 0.852123 0.147877
1155 H 2 0.868232 0.131768
1156 H 2 0.845765 0.154235
1157 H 2 0.844398 0.155602
1158 H 2 0.838624 0.161376
1159 H 2 0.842621 0.157379
1160 H 2 0.870232 0.129768
1161 H 2 0.883139 0.116861
1162 H 2 0.883010 0.116990
1163 H 2 0.858573 0.141427
1164 H 2 0.839715 0.160285
1165 H 2 0.853284 0.146716
1166 H 2 0.834382 0.165618
1167 H 2 0.869751 0.130249
1168 H 2 0.842985 0.157015
1169 H 2 0.844442 0.155558
1170 H 2 0.887822 0.112178
1171 H 2 0.867186 0.132814
1172 H 2 0.838216 0.161784
1173 H 2 0.835630 0.164370
1174 H 2 0.872620 0.127380
1175 H 2 0.876942 0.123058
1176 H 2 0.868129 0.131871
1177 H 2 0.870690 0.129310
1178 H 2 0.852696 0.147304
1179 H 2 0.857146 0.142854
1180 H 2 0.850028 0.149972
1181 H 2 0.850332 0.149668
1182 H 2 0.845403 0.154597
1183 H 2 0.839795 0.160205
1184 H 2 0.852916 0.147084
1185 H 2 0.832954 0.167046
1186 H 2 0.846554 0.153446
1187 H 2 0.865971 0.134029
1188 H 2 0.864112 0.135888
1189 H 2 0.855410 0.144590
1190 H 2 0.812973 0.187027
1191 H 2 0.873135 0.126865
1192 H 2 0.869532 0.130468
1193 H 2 0.850710 0.149290
1194 H 2 0.855844 0.144156
1195 H 2 0.881230 0.118770
1196 H 2 0.861973 0.138027
1197 H 2 0.865011 0.134989
1198 H 2 0.862025 0.137975
1199 H 2 0.841562 0.158438
1200 H 2 0.866285 0.133715
1201 H 2 0.856534 0.143466
1202 H 2 0.835689 0.164311
1203 H 2 0.862604 0.137396
1204 H 2 0.867148 0.132852
1205 H 2 0.880140 0.119860
1206 H 2 0.864865 0.135135
1207 H 2 0.864546 0.135454
1208 H 2 0.854497 0.145503
1209 H 2 0.857810 0.142190
1210 H 2 0.857988 0.142012
1211 H 2 0.841428 0.158572
1212 H 2 0.844695 0.155305
1213 H 2 0.867205 0.132795
1214 H 2 0.838917 0.161083
1215 H 2 0.837984 0.162016
1216 H 2 0.849420 0.150580
1217 H 2 0.854989 0.145011
1218 H 2 0.852971 0.147029
1219 H 2 0.878108 0.121892
1220 H 2 0.868459 0.131541
1221 H 2 0.895289 0.104711
1222 H 2 0.894363 0.105637
1223 H 2 0.856995 0.143005
1224 H 2 0.879597 0.120403
1225 H 2 0.890795 0.109205
1226 H 2 0.848036 0.151964
1227 H 2 0.868261 0.131739
1228 H 2 0.842625 0.157375
1229 H 2 0.825247 0.174753
1230 H 2 0.885240 0.114760
1231 H 2 0.862969 0.137031
1232 H 2 0.857747 0.142253
1233 H 2 0.864121 0.135879
1234 H 2 0.883270 0.116730
1235 H 2 0.871188 0.128812
1236 H 2 0.874763 0.125237
1237 H 2 0.830904 0.169096
1238 H 2 0.867887 0.132113
1239 H 2 0.860618 0.139382
1240 H 2 0.859720 0.140280
1241 H 2 0.857520 0.142480
1242 H 2 0.845717 0.154283
1243 H 2 0.832202 0.167798
1244 H 2 0.835308 0.164692
1245 H 2 0.855234 0.144766
1246 H 2 0.849230 0.150770
1247 H 2 0.865062 0.134938
1248 H 2 0.844798 0.155202
1249 H 2 0.872718 0.127282
1250 H 2 0.880736 0.119264
1251 H 2 0.870034 0.129966
1252 H 2 0.856592 0.143408
1253 H 2 0.837629 0.162371
1254 H 2 0.841525 0.158475
1255 H 2 0.839718 0.160282
1256 H 2 0.871232 0.128768
1257 H 2 0.879895 0.120105
1258 H 2 0.841207 0.158793
1259 H 2 0.857264 0.142736
1260 H 2 0.845846 0.154154
1261 H 2 0.857147 0.142853
1262 H 2 0.866154 0.133846
1263 H 2 0.888618 0.111382
1264 H 2 0.866672 0.133328
1265 H 2 0.851856 0.148144
1266 H 2 0.835547 0.164453
1267 H 2 0.857686 0.142314
1268 H 2 0.880921 0.119079
1269 H 2 0.895754 0.104246
1270 H 2 0.865813 0.134187
1271 H 2 0.849051 0.150949
1272 H 2 0.825042 0.174958
1273 H 2 0.835559 0.164441
1274 H 2 0.852898 0.147102
1275 H 2 0.848407 0.151593
1276 H 2 0.851149 0.148851
1277 H 2 0.873092 0.126908
1278 H 2 0.884854 0.115146
1279 H 2 0.843712 0.156288
1280 H 2 0.846227 0.153773
1281 H 2 0.887397 0.112603
1282 H 2 0.837749 0.162251
1283 H 2 0.861235 0.138765
1284 H 2 0.873897 0.126103
1285 H 2 0.871087 0.128913
1286 H 2 0.878327 0.121673
1287 H 2 0.868112 0.131888
1288 H 2 0.860446 0.139554
1289 H 2 0.878500 0.121500
1290 H 2 0.862644 0.137356
1291 H 2 0.882046 0.117954
1292 H 2 0.840883 0.159117
1293 H 2 0.838282 0.161718
1294 H 2 0.844150 0.155850
1295 H 2 0.862775 0.137225
1296 H 2 0.861736 0.138264
1297 H 2 0.880111 0.119889
1298 H 2 0.871513 0.128487
1299 H 2 0.844717 0.155283
1300 H 2 0.850035 0.149965
1301 H 2 0.839547 0.160453
1302 H 2 0.856141 0.143859
1303 H 2 0.886361 0.113639
1304 H 2 0.888917 0.111083
1305 H 2 0.875331 0.124669
1306 H 2 0.883596 0.116404
1307 H 2 0.866194 0.133806
1308 H 2 0.820748 0.179252
1309 H 2 0.865166 0.134834
1310 H 2 0.839691 0.160309
1311 H 2 0.859711 0.140289
1312 H 2 0.835836 0.164164
1313 H 2 0.835037 0.164963
1314 H 2 0.870578 0.129422
1315 H 2 0.854025 0.145975
1316 H 2 0.786910 0.213090
1317 H 2 0.872131 0.127869
1318 H 2 0.872724 0.127276
1319 H 2 0.847547 0.152453
1320 H 2 0.852276 0.147724
1321 H 2 0.861358 0.138642
1322 H 2 0.866478 0.133522
1323 H 2 0.848725 0.151275
1324 H 2 0.832589 0.167411
1325 H 2 0.860954 0.139046
1326 H 2 0.857070 0.142930
1327 H 2 0.866618 0.133382
1328 H 2 0.861469 0.138531
1329 H 2 0.854198 0.145802
1330 H 2 0.841154 0.158846
1331 H 2 0.851464 0.148536
1332 H 2 0.863069 0.136931
1333 H 2 0.875804 0.124196
1334 H 2 0.853680 0.146320
1335 H 2 0.855173 0.144827
1336 H 2 0.820257 0.179743
1337 H 2 0.861709 0.138291
1338 H 2 0.877340 0.122660
1339 H 2 0.862058 0.137942
1340 H 2 0.862050 0.137950
1341 H 2 0.884629 0.115371
1342 H 2 0.866922 0.133078
1343 H 2 0.847299 0.152701
1344 H 2 0.797800 0.202200
1345 H 2 0.840615 0.159385
1346 H 2 0.853196 0.146804
1347 H 2 0.849623 0.150377
1348 H 2 0.819333 0.180667
1349 H 2 0.859571 0.140429
1350 H 2 0.851426 0.148574
1351 H 2 0.871372 0.128628
1352 H 2 0.848737 0.151263
1353 H 2 0.822864 0.177136
1354 H 2 0.864089 0.135911
1355 H 2 0.848702 0.151298
1356 H 2 0.883885 0.116115
1357 H 2 0.866692 0.133308
1358 H 2 0.857851 0.142149
1359 H 2 0.866585 0.133415
1360 H 2 0.855568 0.144432
1361 H 2 0.879673 0.120327
1362 H 2 0.870716 0.129284
1363 H 2 0.870057 0.129943
1364 H 2 0.858412 0.141588
1365 H 2 0.866315 0.133685
1366 H 2 0.838582 0.161418
1367 H 2 0.899237 0.100763
1368 H 2 0.860360 0.139640
1369 H 2 0.851580 0.148420
1370 H 2 0.868867 0.131133
1371 H 2 0.806187 0.193813
1372 H 2 0.808941 0.191059
1373 H 2 0.850965 0.149035
1374 H 2 0.842646 0.157354
1375 H 2 0.849928 0.150072
1376 H 2 0.880807 0.119193
1377 H 2 0.883537 0.116463
1378 H 2 0.879538 0.120462
1379 H 2 0.869264 0.130736
1380 H 2 0.840987 0.159013
1381 H 2 0.846079 0.153921
1382 H 2 0.850666 0.149334
1383 H 2 0.877956 0.122044
1384 H 2 0.859651 0.140349
1385 H 2 0.841225 0.158775
1386 H 2 0.876387 0.123613
1387 H 2 0.836121 0.163879
1388 H 2 0.882355 0.117645
1389 H 2 0.850312 0.149688
1390 H 2 0.841602 0.158398
1391 H 2 0.872488 0.127512
1392 H 2 0.865769 0.134231
1393 H 2 0.851085 0.148915
1394 H 2 0.832536 0.167464
1395 H 2 0.877916 0.122084
1396 H 2 0.865897 0.134103
1397 H 2 0.842210 0.157790
1398 H 2 0.871311 0.128689
1399 H 2 0.858734 0.141266
1400 H 2 0.878479 0.121521
1401 H 2 0.840101 0.159899
1402 H 2 0.849888 0.150112
1403 H 2 0.898561 0.101439
1404 H 2 0.830123 0.169877
1405 H 2 0.848663 0.151337
1406 H 2 0.879835 0.120165
1407 H 2 0.847949 0.152051
1408 H 2 0.846667 0.153333
1409 H 2 0.849360 0.150640
1410 H 2 0.858761 0.141239
1411 H 2 0.823111 0.176889
1412 H 2 0.844193 0.155807
1413 H 2 0.867843 0.132157
1414 H 2 0.849900 0.150100
1415 H 2 0.838033 0.161967
1416 H 2 0.860189 0.139811
1417 H 2 0.861319 0.138681
1418 H 2 0.835908 0.164092
1419 H 2 0.877136 0.122864
1420 H 2 0.839260 0.160740
1421 H 2 0.856520 0.143480
1422 H 2 0.838562 0.161438
1423 H 2 0.865626 0.134374
1424 H 2 0.815034 0.184966
1425 H 2 0.876747 0.123253
1426 H 2 0.857257 0.142743
1427 H 2 0.865457 0.134543
1428 H 2 0.859643 0.140357
1429 H 2 0.856192 0.143808
1430 H 2 0.877851 0.122149
1431 H 2 0.872831 0.127169
1432 H 2 0.871235 0.128765
1433 H 2 0.870186 0.129814
1434 H 2 0.856636 0.143364
1435 H 2 0.853565 0.146435
1436 H 2 0.863196 0.136804
1437 H 2 0.842848 0.157152
1438 H 2 0.830267 0.169733
1439 H 2 0.868410 0.131590
1440 H 2 0.876334 0.123666
1441 H 2 0.887416 0.112584
1442 H 2 0.854607 0.145393
1443 H 2 0.859260 0.140740
1444 H 2 0.836611 0.163389
1445 H 2 0.838314 0.161686
1446 H 2 0.889394 0.110606
1447 H 2 0.824747 0.175253
1448 H 2 0.888993 0.111007
1449 H 2 0.860265 0.139735
1450 H 2 0.865719 0.134281
1451 H 2 0.855891 0.144109
1452 H 2 0.863287 0.136713
1453 H 2 0.873065 0.126935
1454 H 2 0.854888 0.145112
1455 H 2 0.888236 0.111764
1456 H 2 0.859145 0.140855
1457 H 2 0.864435 0.135565
1458 H 2 0.836319 0.163681
1459 H 2 0.851939 0.148061
1460 H 2 0.848305 0.151695
1461 H 2 0.875312 0.124688
1462 H 2 0.857493 0.142507
1463 H 2 0.878968 0.121032
1464 H 2 0.843560 0.156440
1465 H 2 0.861559 0.138441
1466 H 2 0.842477 0.157523
1467 H 2 0.835310 0.164690
1468 H 2 0.877336 0.122664
1469 H 2 0.863906 0.136094
1470 H 2 0.867741 0.132259
1471 H 2 0.859961 0.140039
1472 H 2 0.873121 0.126879
1473 H 2 0.854764 0.145236
1474 H 2 0.872820 0.127180
1475 H 2 0.852352 0.147648
1476 H 2 0.870456 0.129544
1477 H 2 0.871928 0.128072
1478 H 2 0.840346 0.159654
1479 H 2 0.866228 0.133772
1480 H 2 0.865510 0.134490
1481 H 2 0.860949 0.139051
1482 H 2 0.839803 0.160197
1483 H 2 0.843621 0.156379
1484 H 2 0.856584 0.143416
1485 H 2 0.882356 0.117644
1486 H 2 0.857775 0.142225
1487 H 2 0.880141 0.119859
1488 H 2 0.889648 0.110352
1489 H 2 0.872603 0.127397
1490 H 2 0.875248 0.124752
1491 H 2 0.858311 0.141689
1492 H 2 0.847878 0.152122
1493 H 2 0.860024 0.139976
1494 H 2 0.868105 0.131895
1495 H 2 0.845656 0.154344
1496 H 2 0.841531 0.158469
1497 H 2 0.871335 0.128665
1498 H 2 0.861475 0.138525
1499 H 2 0.852535 0.147465
1500 H 2 0.841183 0.158817
1501 H 2 0.840252 0.159748
1502 H 2 0.881204 0.118796
1503 H 2 0.841446 0.158554
1504 H 2 0.861231 0.138769
1505 H 2 0.885402 0.114598
1506 H 2 0.849719 0.150281
1507 H 2 0.880617 0.119383
1508 H 2 0.848402 0.151598
1509 H 2 0.859715 0.140285
1510 H 2 0.849159 0.150841
1511 H 2 0.876348 0.123652
1512 H 2 0.855207 0.144793
1513 H 2 0.855263 0.144737
1514 H 2 0.884428 0.115572
1515 H 2 0.888036 0.111964
1516 H 2 0.878049 0.121951
1517 H 2 0.838445 0.161555
1518 H 2 0.860566 0.139434
1519 H 2 0.879356 0.120644
1520 H 2 0.863584 0.136416
1521 H 2 0.817858 0.182142
1522 H 2 0.858118 0.141882
1523 H 2 0.843353 0.156647
1524 H 2 0.857541 0.142459
1525 H 2 0.852262 0.147738
1526 H 2 0.821151 0.178849
1527 H 2 0.840205 0.159795
1528 H 2 0.850747 0.149253
1529 H 2 0.897303 0.102697
1530 H 2 0.855788 0.144212
1531 H 2 0.871967 0.128033
1532 H 2 0.866225 0.133775
1533 H 2 0.854471 0.145529
1534 H 2 0.856436 0.143564
1535 H 2 0.873657 0.126343
1536 H 2 0.866828 0.133172
# Total charge 4096.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 6.000 7.152 -1.152
2 O 1 6.000 7.179 -1.179
3 O 1 6.000 7.155 -1.155
4 O 1 6.000 7.164 -1.164
5 O 1 6.000 7.151 -1.151
6 O 1 6.000 7.158 -1.158
7 O 1 6.000 7.150 -1.150
8 O 1 6.000 7.155 -1.155
9 O 1 6.000 7.153 -1.153
10 O 1 6.000 7.159 -1.159
11 O 1 6.000 7.155 -1.155
12 O 1 6.000 7.140 -1.140
13 O 1 6.000 7.138 -1.138
14 O 1 6.000 7.160 -1.160
15 O 1 6.000 7.179 -1.179
16 O 1 6.000 7.125 -1.125
17 O 1 6.000 7.139 -1.139
18 O 1 6.000 7.138 -1.138
19 O 1 6.000 7.152 -1.152
20 O 1 6.000 7.165 -1.165
21 O 1 6.000 7.149 -1.149
22 O 1 6.000 7.131 -1.131
23 O 1 6.000 7.143 -1.143
24 O 1 6.000 7.156 -1.156
25 O 1 6.000 7.161 -1.161
26 O 1 6.000 7.163 -1.163
27 O 1 6.000 7.157 -1.157
28 O 1 6.000 7.172 -1.172
29 O 1 6.000 7.154 -1.154
30 O 1 6.000 7.131 -1.131
31 O 1 6.000 7.154 -1.154
32 O 1 6.000 7.175 -1.175
33 O 1 6.000 7.150 -1.150
34 O 1 6.000 7.133 -1.133
35 O 1 6.000 7.168 -1.168
36 O 1 6.000 7.160 -1.160
37 O 1 6.000 7.158 -1.158
38 O 1 6.000 7.151 -1.151
39 O 1 6.000 7.135 -1.135
40 O 1 6.000 7.139 -1.139
41 O 1 6.000 7.183 -1.183
42 O 1 6.000 7.151 -1.151
43 O 1 6.000 7.144 -1.144
44 O 1 6.000 7.151 -1.151
45 O 1 6.000 7.155 -1.155
46 O 1 6.000 7.162 -1.162
47 O 1 6.000 7.151 -1.151
48 O 1 6.000 7.124 -1.124
49 O 1 6.000 7.154 -1.154
50 O 1 6.000 7.151 -1.151
51 O 1 6.000 7.146 -1.146
52 O 1 6.000 7.133 -1.133
53 O 1 6.000 7.159 -1.159
54 O 1 6.000 7.165 -1.165
55 O 1 6.000 7.159 -1.159
56 O 1 6.000 7.128 -1.128
57 O 1 6.000 7.146 -1.146
58 O 1 6.000 7.142 -1.142
59 O 1 6.000 7.169 -1.169
60 O 1 6.000 7.163 -1.163
61 O 1 6.000 7.176 -1.176
62 O 1 6.000 7.186 -1.186
63 O 1 6.000 7.147 -1.147
64 O 1 6.000 7.151 -1.151
65 O 1 6.000 7.141 -1.141
66 O 1 6.000 7.148 -1.148
67 O 1 6.000 7.161 -1.161
68 O 1 6.000 7.157 -1.157
69 O 1 6.000 7.206 -1.206
70 O 1 6.000 7.140 -1.140
71 O 1 6.000 7.179 -1.179
72 O 1 6.000 7.174 -1.174
73 O 1 6.000 7.147 -1.147
74 O 1 6.000 7.154 -1.154
75 O 1 6.000 7.159 -1.159
76 O 1 6.000 7.151 -1.151
77 O 1 6.000 7.162 -1.162
78 O 1 6.000 7.162 -1.162
79 O 1 6.000 7.139 -1.139
80 O 1 6.000 7.159 -1.159
81 O 1 6.000 7.132 -1.132
82 O 1 6.000 7.177 -1.177
83 O 1 6.000 7.176 -1.176
84 O 1 6.000 7.171 -1.171
85 O 1 6.000 7.155 -1.155
86 O 1 6.000 7.155 -1.155
87 O 1 6.000 7.168 -1.168
88 O 1 6.000 7.165 -1.165
89 O 1 6.000 7.138 -1.138
90 O 1 6.000 7.130 -1.130
91 O 1 6.000 7.163 -1.163
92 O 1 6.000 7.158 -1.158
93 O 1 6.000 7.123 -1.123
94 O 1 6.000 7.144 -1.144
95 O 1 6.000 7.126 -1.126
96 O 1 6.000 7.145 -1.145
97 O 1 6.000 7.152 -1.152
98 O 1 6.000 7.134 -1.134
99 O 1 6.000 7.177 -1.177
100 O 1 6.000 7.137 -1.137
101 O 1 6.000 7.138 -1.138
102 O 1 6.000 7.177 -1.177
103 O 1 6.000 7.131 -1.131
104 O 1 6.000 7.177 -1.177
105 O 1 6.000 7.170 -1.170
106 O 1 6.000 7.159 -1.159
107 O 1 6.000 7.151 -1.151
108 O 1 6.000 7.166 -1.166
109 O 1 6.000 7.157 -1.157
110 O 1 6.000 7.151 -1.151
111 O 1 6.000 7.162 -1.162
112 O 1 6.000 7.154 -1.154
113 O 1 6.000 7.141 -1.141
114 O 1 6.000 7.174 -1.174
115 O 1 6.000 7.163 -1.163
116 O 1 6.000 7.162 -1.162
117 O 1 6.000 7.161 -1.161
118 O 1 6.000 7.139 -1.139
119 O 1 6.000 7.164 -1.164
120 O 1 6.000 7.184 -1.184
121 O 1 6.000 7.166 -1.166
122 O 1 6.000 7.126 -1.126
123 O 1 6.000 7.156 -1.156
124 O 1 6.000 7.176 -1.176
125 O 1 6.000 7.149 -1.149
126 O 1 6.000 7.150 -1.150
127 O 1 6.000 7.161 -1.161
128 O 1 6.000 7.131 -1.131
129 O 1 6.000 7.156 -1.156
130 O 1 6.000 7.142 -1.142
131 O 1 6.000 7.152 -1.152
132 O 1 6.000 7.159 -1.159
133 O 1 6.000 7.153 -1.153
134 O 1 6.000 7.165 -1.165
135 O 1 6.000 7.146 -1.146
136 O 1 6.000 7.169 -1.169
137 O 1 6.000 7.147 -1.147
138 O 1 6.000 7.147 -1.147
139 O 1 6.000 7.153 -1.153
140 O 1 6.000 7.155 -1.155
141 O 1 6.000 7.170 -1.170
142 O 1 6.000 7.158 -1.158
143 O 1 6.000 7.156 -1.156
144 O 1 6.000 7.154 -1.154
145 O 1 6.000 7.150 -1.150
146 O 1 6.000 7.192 -1.192
147 O 1 6.000 7.175 -1.175
148 O 1 6.000 7.142 -1.142
149 O 1 6.000 7.157 -1.157
150 O 1 6.000 7.141 -1.141
151 O 1 6.000 7.188 -1.188
152 O 1 6.000 7.158 -1.158
153 O 1 6.000 7.150 -1.150
154 O 1 6.000 7.163 -1.163
155 O 1 6.000 7.142 -1.142
156 O 1 6.000 7.186 -1.186
157 O 1 6.000 7.143 -1.143
158 O 1 6.000 7.176 -1.176
159 O 1 6.000 7.174 -1.174
160 O 1 6.000 7.146 -1.146
161 O 1 6.000 7.119 -1.119
162 O 1 6.000 7.147 -1.147
163 O 1 6.000 7.138 -1.138
164 O 1 6.000 7.134 -1.134
165 O 1 6.000 7.150 -1.150
166 O 1 6.000 7.175 -1.175
167 O 1 6.000 7.163 -1.163
168 O 1 6.000 7.131 -1.131
169 O 1 6.000 7.150 -1.150
170 O 1 6.000 7.159 -1.159
171 O 1 6.000 7.188 -1.188
172 O 1 6.000 7.155 -1.155
173 O 1 6.000 7.164 -1.164
174 O 1 6.000 7.183 -1.183
175 O 1 6.000 7.164 -1.164
176 O 1 6.000 7.213 -1.213
177 O 1 6.000 7.184 -1.184
178 O 1 6.000 7.139 -1.139
179 O 1 6.000 7.184 -1.184
180 O 1 6.000 7.153 -1.153
181 O 1 6.000 7.181 -1.181
182 O 1 6.000 7.146 -1.146
183 O 1 6.000 7.146 -1.146
184 O 1 6.000 7.169 -1.169
185 O 1 6.000 7.152 -1.152
186 O 1 6.000 7.148 -1.148
187 O 1 6.000 7.144 -1.144
188 O 1 6.000 7.157 -1.157
189 O 1 6.000 7.172 -1.172
190 O 1 6.000 7.150 -1.150
191 O 1 6.000 7.141 -1.141
192 O 1 6.000 7.146 -1.146
193 O 1 6.000 7.151 -1.151
194 O 1 6.000 7.157 -1.157
195 O 1 6.000 7.144 -1.144
196 O 1 6.000 7.168 -1.168
197 O 1 6.000 7.130 -1.130
198 O 1 6.000 7.140 -1.140
199 O 1 6.000 7.173 -1.173
200 O 1 6.000 7.187 -1.187
201 O 1 6.000 7.166 -1.166
202 O 1 6.000 7.129 -1.129
203 O 1 6.000 7.180 -1.180
204 O 1 6.000 7.144 -1.144
205 O 1 6.000 7.161 -1.161
206 O 1 6.000 7.142 -1.142
207 O 1 6.000 7.142 -1.142
208 O 1 6.000 7.143 -1.143
209 O 1 6.000 7.148 -1.148
210 O 1 6.000 7.151 -1.151
211 O 1 6.000 7.138 -1.138
212 O 1 6.000 7.176 -1.176
213 O 1 6.000 7.130 -1.130
214 O 1 6.000 7.168 -1.168
215 O 1 6.000 7.162 -1.162
216 O 1 6.000 7.138 -1.138
217 O 1 6.000 7.134 -1.134
218 O 1 6.000 7.145 -1.145
219 O 1 6.000 7.128 -1.128
220 O 1 6.000 7.159 -1.159
221 O 1 6.000 7.160 -1.160
222 O 1 6.000 7.161 -1.161
223 O 1 6.000 7.117 -1.117
224 O 1 6.000 7.166 -1.166
225 O 1 6.000 7.153 -1.153
226 O 1 6.000 7.152 -1.152
227 O 1 6.000 7.174 -1.174
228 O 1 6.000 7.141 -1.141
229 O 1 6.000 7.125 -1.125
230 O 1 6.000 7.129 -1.129
231 O 1 6.000 7.152 -1.152
232 O 1 6.000 7.130 -1.130
233 O 1 6.000 7.163 -1.163
234 O 1 6.000 7.144 -1.144
235 O 1 6.000 7.170 -1.170
236 O 1 6.000 7.154 -1.154
237 O 1 6.000 7.150 -1.150
238 O 1 6.000 7.172 -1.172
239 O 1 6.000 7.161 -1.161
240 O 1 6.000 7.157 -1.157
241 O 1 6.000 7.184 -1.184
242 O 1 6.000 7.164 -1.164
243 O 1 6.000 7.145 -1.145
244 O 1 6.000 7.134 -1.134
245 O 1 6.000 7.149 -1.149
246 O 1 6.000 7.185 -1.185
247 O 1 6.000 7.129 -1.129
248 O 1 6.000 7.164 -1.164
249 O 1 6.000 7.196 -1.196
250 O 1 6.000 7.177 -1.177
251 O 1 6.000 7.139 -1.139
252 O 1 6.000 7.137 -1.137
253 O 1 6.000 7.171 -1.171
254 O 1 6.000 7.149 -1.149
255 O 1 6.000 7.177 -1.177
256 O 1 6.000 7.165 -1.165
257 O 1 6.000 7.152 -1.152
258 O 1 6.000 7.174 -1.174
259 O 1 6.000 7.151 -1.151
260 O 1 6.000 7.133 -1.133
261 O 1 6.000 7.147 -1.147
262 O 1 6.000 7.150 -1.150
263 O 1 6.000 7.169 -1.169
264 O 1 6.000 7.177 -1.177
265 O 1 6.000 7.141 -1.141
266 O 1 6.000 7.172 -1.172
267 O 1 6.000 7.171 -1.171
268 O 1 6.000 7.169 -1.169
269 O 1 6.000 7.155 -1.155
270 O 1 6.000 7.150 -1.150
271 O 1 6.000 7.153 -1.153
272 O 1 6.000 7.166 -1.166
273 O 1 6.000 7.170 -1.170
274 O 1 6.000 7.135 -1.135
275 O 1 6.000 7.144 -1.144
276 O 1 6.000 7.124 -1.124
277 O 1 6.000 7.150 -1.150
278 O 1 6.000 7.157 -1.157
279 O 1 6.000 7.143 -1.143
280 O 1 6.000 7.161 -1.161
281 O 1 6.000 7.172 -1.172
282 O 1 6.000 7.164 -1.164
283 O 1 6.000 7.139 -1.139
284 O 1 6.000 7.133 -1.133
285 O 1 6.000 7.151 -1.151
286 O 1 6.000 7.141 -1.141
287 O 1 6.000 7.166 -1.166
288 O 1 6.000 7.152 -1.152
289 O 1 6.000 7.150 -1.150
290 O 1 6.000 7.182 -1.182
291 O 1 6.000 7.141 -1.141
292 O 1 6.000 7.119 -1.119
293 O 1 6.000 7.150 -1.150
294 O 1 6.000 7.185 -1.185
295 O 1 6.000 7.145 -1.145
296 O 1 6.000 7.197 -1.197
297 O 1 6.000 7.131 -1.131
298 O 1 6.000 7.163 -1.163
299 O 1 6.000 7.121 -1.121
300 O 1 6.000 7.162 -1.162
301 O 1 6.000 7.168 -1.168
302 O 1 6.000 7.124 -1.124
303 O 1 6.000 7.166 -1.166
304 O 1 6.000 7.141 -1.141
305 O 1 6.000 7.158 -1.158
306 O 1 6.000 7.147 -1.147
307 O 1 6.000 7.152 -1.152
308 O 1 6.000 7.143 -1.143
309 O 1 6.000 7.159 -1.159
310 O 1 6.000 7.128 -1.128
311 O 1 6.000 7.138 -1.138
312 O 1 6.000 7.138 -1.138
313 O 1 6.000 7.157 -1.157
314 O 1 6.000 7.159 -1.159
315 O 1 6.000 7.163 -1.163
316 O 1 6.000 7.172 -1.172
317 O 1 6.000 7.169 -1.169
318 O 1 6.000 7.171 -1.171
319 O 1 6.000 7.163 -1.163
320 O 1 6.000 7.125 -1.125
321 O 1 6.000 7.191 -1.191
322 O 1 6.000 7.159 -1.159
323 O 1 6.000 7.181 -1.181
324 O 1 6.000 7.142 -1.142
325 O 1 6.000 7.132 -1.132
326 O 1 6.000 7.162 -1.162
327 O 1 6.000 7.190 -1.190
328 O 1 6.000 7.160 -1.160
329 O 1 6.000 7.137 -1.137
330 O 1 6.000 7.172 -1.172
331 O 1 6.000 7.146 -1.146
332 O 1 6.000 7.150 -1.150
333 O 1 6.000 7.166 -1.166
334 O 1 6.000 7.157 -1.157
335 O 1 6.000 7.149 -1.149
336 O 1 6.000 7.166 -1.166
337 O 1 6.000 7.170 -1.170
338 O 1 6.000 7.153 -1.153
339 O 1 6.000 7.160 -1.160
340 O 1 6.000 7.150 -1.150
341 O 1 6.000 7.124 -1.124
342 O 1 6.000 7.144 -1.144
343 O 1 6.000 7.146 -1.146
344 O 1 6.000 7.144 -1.144
345 O 1 6.000 7.155 -1.155
346 O 1 6.000 7.140 -1.140
347 O 1 6.000 7.151 -1.151
348 O 1 6.000 7.142 -1.142
349 O 1 6.000 7.172 -1.172
350 O 1 6.000 7.164 -1.164
351 O 1 6.000 7.147 -1.147
352 O 1 6.000 7.166 -1.166
353 O 1 6.000 7.149 -1.149
354 O 1 6.000 7.130 -1.130
355 O 1 6.000 7.121 -1.121
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1120 H 2 1.000 0.429 0.571
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1126 H 2 1.000 0.417 0.583
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1190 H 2 1.000 0.414 0.586
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1199 H 2 1.000 0.418 0.582
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1454 H 2 1.000 0.407 0.593
1455 H 2 1.000 0.433 0.567
1456 H 2 1.000 0.415 0.585
1457 H 2 1.000 0.435 0.565
1458 H 2 1.000 0.419 0.581
1459 H 2 1.000 0.426 0.574
1460 H 2 1.000 0.408 0.592
1461 H 2 1.000 0.425 0.575
1462 H 2 1.000 0.415 0.585
1463 H 2 1.000 0.435 0.565
1464 H 2 1.000 0.417 0.583
1465 H 2 1.000 0.427 0.573
1466 H 2 1.000 0.401 0.599
1467 H 2 1.000 0.393 0.607
1468 H 2 1.000 0.445 0.555
1469 H 2 1.000 0.418 0.582
1470 H 2 1.000 0.427 0.573
1471 H 2 1.000 0.426 0.574
1472 H 2 1.000 0.424 0.576
1473 H 2 1.000 0.420 0.580
1474 H 2 1.000 0.418 0.582
1475 H 2 1.000 0.423 0.577
1476 H 2 1.000 0.431 0.569
1477 H 2 1.000 0.426 0.574
1478 H 2 1.000 0.411 0.589
1479 H 2 1.000 0.431 0.569
1480 H 2 1.000 0.426 0.574
1481 H 2 1.000 0.411 0.589
1482 H 2 1.000 0.415 0.585
1483 H 2 1.000 0.415 0.585
1484 H 2 1.000 0.417 0.583
1485 H 2 1.000 0.436 0.564
1486 H 2 1.000 0.427 0.573
1487 H 2 1.000 0.430 0.570
1488 H 2 1.000 0.440 0.560
1489 H 2 1.000 0.432 0.568
1490 H 2 1.000 0.436 0.564
1491 H 2 1.000 0.415 0.585
1492 H 2 1.000 0.412 0.588
1493 H 2 1.000 0.426 0.574
1494 H 2 1.000 0.440 0.560
1495 H 2 1.000 0.425 0.575
1496 H 2 1.000 0.414 0.586
1497 H 2 1.000 0.435 0.565
1498 H 2 1.000 0.421 0.579
1499 H 2 1.000 0.429 0.571
1500 H 2 1.000 0.420 0.580
1501 H 2 1.000 0.404 0.596
1502 H 2 1.000 0.433 0.567
1503 H 2 1.000 0.416 0.584
1504 H 2 1.000 0.424 0.576
1505 H 2 1.000 0.442 0.558
1506 H 2 1.000 0.414 0.586
1507 H 2 1.000 0.432 0.568
1508 H 2 1.000 0.414 0.586
1509 H 2 1.000 0.432 0.568
1510 H 2 1.000 0.409 0.591
1511 H 2 1.000 0.420 0.580
1512 H 2 1.000 0.429 0.571
1513 H 2 1.000 0.422 0.578
1514 H 2 1.000 0.423 0.577
1515 H 2 1.000 0.431 0.569
1516 H 2 1.000 0.429 0.571
1517 H 2 1.000 0.404 0.596
1518 H 2 1.000 0.433 0.567
1519 H 2 1.000 0.435 0.565
1520 H 2 1.000 0.416 0.584
1521 H 2 1.000 0.414 0.586
1522 H 2 1.000 0.427 0.573
1523 H 2 1.000 0.410 0.590
1524 H 2 1.000 0.415 0.585
1525 H 2 1.000 0.432 0.568
1526 H 2 1.000 0.413 0.587
1527 H 2 1.000 0.420 0.580
1528 H 2 1.000 0.407 0.593
1529 H 2 1.000 0.441 0.559
1530 H 2 1.000 0.427 0.573
1531 H 2 1.000 0.422 0.578
1532 H 2 1.000 0.428 0.572
1533 H 2 1.000 0.402 0.598
1534 H 2 1.000 0.421 0.579
1535 H 2 1.000 0.439 0.561
1536 H 2 1.000 0.422 0.578
Total Charge 0.003
!-----------------------------------------------------------------------------!
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 19637364864
HFX_MEM_INFO| Number of sph. DERIV's calculated: 11900276592
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 11900276592
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 4
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8965.617462510228506
MD_INI| MD initialization
MD_INI| Potential energy [hartree] -0.896561746251E+04
MD_INI| Kinetic energy [hartree] 0.222866446401E+01
MD_INI| Temperature [K] 305.449538
MD_INI| Cell volume [bohr^3] 1.037187315243E+05
MD_INI| Cell volume [ang^3] 1.536953010365E+04
MD_INI| Cell lengths [bohr] 4.69842608E+01 4.69842608E+01 4.69842608E+01
MD_INI| Cell lengths [ang] 2.48630000E+01 2.48630000E+01 2.48630000E+01
MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 11776
Number of independent orbital functions: 11776
Extrapolation method: PS Nth order
Extrapolation order: 0
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.10000000 energy_gap : 0.00010000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 2955
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 10600666026
HFX_MEM_INFO| Number of sph. ERI's calculated: 16979218771
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1529391868
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 3596
HFX_MEM_INFO| Whereof max-vals [MiB]: 2249
HFX_MEM_INFO| Total compression factor ERI's RAM: 3.25
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 288
HFX_MEM_INFO| Size of buffers [MiB]: 228
HFX_MEM_INFO| Number of periodic image cells considered: 7
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 3258
1 OT DIIS 0.10E+00 130.3 0.00012155 -8965.5947832767 -8.97E+03
2 OT DIIS 0.10E+00 14.3 0.00006562 -8965.6214729005 -2.67E-02
3 OT DIIS 0.10E+00 14.3 0.00001913 -8965.6326075025 -1.11E-02
4 OT DIIS 0.10E+00 14.2 0.00000333 -8965.6335824748 -9.75E-04
5 OT DIIS 0.10E+00 14.3 0.00000089 -8965.6336077657 -2.53E-05
6 OT DIIS 0.10E+00 14.4 0.00000037 -8965.6336095835 -1.82E-06
7 OT DIIS 0.10E+00 14.3 0.00000006 -8965.6336099444 -3.61E-07
8 OT DIIS 0.10E+00 14.3 0.00000002 -8965.6336099527 -8.26E-09
9 OT DIIS 0.10E+00 14.3 6.0709E-09 -8965.6336099534 -7.66E-10
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -4095.9999999999 0.0000000001
Core density on regular grids: 4095.9999999984 -0.0000000016
Total charge density on r-space grids: -0.0000000014
Total charge density g-space grids: -0.0000000014
Overlap energy of the core charge distribution: 0.00006358085597
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6739.70608985926810
Hartree energy: 9155.24549046462926
Exchange-correlation energy: -1649.57471392049274
Hartree-Fock Exchange energy: -692.86942014899182
Dispersion energy: -1.75445706532066
Total energy: -8965.63360995342555
outer SCF iter = 1 RMS gradient = 0.61E-08 energy = -8965.6336099534
outer SCF loop converged in 1 iterations or 9 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 O 1 6.298124 -0.298124
2 O 1 6.312604 -0.312604
3 O 1 6.289394 -0.289394
4 O 1 6.286244 -0.286244
5 O 1 6.267812 -0.267812
6 O 1 6.254753 -0.254753
7 O 1 6.307578 -0.307578
8 O 1 6.283803 -0.283803
9 O 1 6.315728 -0.315728
10 O 1 6.311206 -0.311206
11 O 1 6.306802 -0.306802
12 O 1 6.260956 -0.260956
13 O 1 6.258929 -0.258929
14 O 1 6.301695 -0.301695
15 O 1 6.320761 -0.320761
16 O 1 6.215507 -0.215507
17 O 1 6.221347 -0.221347
18 O 1 6.276620 -0.276620
19 O 1 6.294864 -0.294864
20 O 1 6.289198 -0.289198
21 O 1 6.254380 -0.254380
22 O 1 6.289766 -0.289766
23 O 1 6.272220 -0.272220
24 O 1 6.291725 -0.291725
25 O 1 6.346195 -0.346195
26 O 1 6.301376 -0.301376
27 O 1 6.309982 -0.309982
28 O 1 6.292913 -0.292913
29 O 1 6.277197 -0.277197
30 O 1 6.280692 -0.280692
31 O 1 6.265431 -0.265431
32 O 1 6.306590 -0.306590
33 O 1 6.247888 -0.247888
34 O 1 6.268269 -0.268269
35 O 1 6.262482 -0.262482
36 O 1 6.281972 -0.281972
37 O 1 6.270986 -0.270986
38 O 1 6.327580 -0.327580
39 O 1 6.249492 -0.249492
40 O 1 6.260971 -0.260971
41 O 1 6.323398 -0.323398
42 O 1 6.332045 -0.332045
43 O 1 6.300564 -0.300564
44 O 1 6.270552 -0.270552
45 O 1 6.274534 -0.274534
46 O 1 6.301762 -0.301762
47 O 1 6.288192 -0.288192
48 O 1 6.210733 -0.210733
49 O 1 6.288866 -0.288866
50 O 1 6.277628 -0.277628
51 O 1 6.259832 -0.259832
52 O 1 6.289404 -0.289404
53 O 1 6.291361 -0.291361
54 O 1 6.258797 -0.258797
55 O 1 6.300439 -0.300439
56 O 1 6.256323 -0.256323
57 O 1 6.267007 -0.267007
58 O 1 6.275099 -0.275099
59 O 1 6.304144 -0.304144
60 O 1 6.292335 -0.292335
61 O 1 6.323935 -0.323935
62 O 1 6.347571 -0.347571
63 O 1 6.265550 -0.265550
64 O 1 6.273859 -0.273859
65 O 1 6.269784 -0.269784
66 O 1 6.285330 -0.285330
67 O 1 6.261513 -0.261513
68 O 1 6.296311 -0.296311
69 O 1 6.387935 -0.387935
70 O 1 6.291372 -0.291372
71 O 1 6.315419 -0.315419
72 O 1 6.307979 -0.307979
73 O 1 6.270565 -0.270565
74 O 1 6.269672 -0.269672
75 O 1 6.302373 -0.302373
76 O 1 6.283136 -0.283136
77 O 1 6.310798 -0.310798
78 O 1 6.286865 -0.286865
79 O 1 6.264448 -0.264448
80 O 1 6.319352 -0.319352
81 O 1 6.205023 -0.205023
82 O 1 6.280175 -0.280175
83 O 1 6.310570 -0.310570
84 O 1 6.309319 -0.309319
85 O 1 6.276834 -0.276834
86 O 1 6.311892 -0.311892
87 O 1 6.290397 -0.290397
88 O 1 6.249413 -0.249413
89 O 1 6.238533 -0.238533
90 O 1 6.255693 -0.255693
91 O 1 6.288263 -0.288263
92 O 1 6.289203 -0.289203
93 O 1 6.244147 -0.244147
94 O 1 6.338627 -0.338627
95 O 1 6.254953 -0.254953
96 O 1 6.271515 -0.271515
97 O 1 6.282813 -0.282813
98 O 1 6.282957 -0.282957
99 O 1 6.277779 -0.277779
100 O 1 6.274076 -0.274076
101 O 1 6.259345 -0.259345
102 O 1 6.293076 -0.293076
103 O 1 6.268211 -0.268211
104 O 1 6.293447 -0.293447
105 O 1 6.288619 -0.288619
106 O 1 6.298040 -0.298040
107 O 1 6.258619 -0.258619
108 O 1 6.318722 -0.318722
109 O 1 6.258682 -0.258682
110 O 1 6.258122 -0.258122
111 O 1 6.232865 -0.232865
112 O 1 6.281336 -0.281336
113 O 1 6.227527 -0.227527
114 O 1 6.318743 -0.318743
115 O 1 6.360391 -0.360391
116 O 1 6.304398 -0.304398
117 O 1 6.260599 -0.260599
118 O 1 6.275366 -0.275366
119 O 1 6.275561 -0.275561
120 O 1 6.282540 -0.282540
121 O 1 6.311567 -0.311567
122 O 1 6.257805 -0.257805
123 O 1 6.315759 -0.315759
124 O 1 6.317461 -0.317461
125 O 1 6.251562 -0.251562
126 O 1 6.286065 -0.286065
127 O 1 6.296556 -0.296556
128 O 1 6.253046 -0.253046
129 O 1 6.264681 -0.264681
130 O 1 6.251077 -0.251077
131 O 1 6.258763 -0.258763
132 O 1 6.256105 -0.256105
133 O 1 6.263000 -0.263000
134 O 1 6.301606 -0.301606
135 O 1 6.280725 -0.280725
136 O 1 6.309618 -0.309618
137 O 1 6.263907 -0.263907
138 O 1 6.260151 -0.260151
139 O 1 6.268463 -0.268463
140 O 1 6.287687 -0.287687
141 O 1 6.337945 -0.337945
142 O 1 6.258004 -0.258004
143 O 1 6.261233 -0.261233
144 O 1 6.309983 -0.309983
145 O 1 6.299193 -0.299193
146 O 1 6.358824 -0.358824
147 O 1 6.352697 -0.352697
148 O 1 6.281885 -0.281885
149 O 1 6.290244 -0.290244
150 O 1 6.248292 -0.248292
151 O 1 6.341865 -0.341865
152 O 1 6.271607 -0.271607
153 O 1 6.315481 -0.315481
154 O 1 6.299154 -0.299154
155 O 1 6.232374 -0.232374
156 O 1 6.328262 -0.328262
157 O 1 6.290589 -0.290589
158 O 1 6.322448 -0.322448
159 O 1 6.356062 -0.356062
160 O 1 6.293643 -0.293643
161 O 1 6.246150 -0.246150
162 O 1 6.297862 -0.297862
163 O 1 6.265106 -0.265106
164 O 1 6.222232 -0.222232
165 O 1 6.276070 -0.276070
166 O 1 6.328726 -0.328726
167 O 1 6.281048 -0.281048
168 O 1 6.273042 -0.273042
169 O 1 6.266800 -0.266800
170 O 1 6.257850 -0.257850
171 O 1 6.364746 -0.364746
172 O 1 6.272453 -0.272453
173 O 1 6.307465 -0.307465
174 O 1 6.333421 -0.333421
175 O 1 6.268887 -0.268887
176 O 1 6.322706 -0.322706
177 O 1 6.367958 -0.367958
178 O 1 6.276859 -0.276859
179 O 1 6.350859 -0.350859
180 O 1 6.282149 -0.282149
181 O 1 6.353434 -0.353434
182 O 1 6.265426 -0.265426
183 O 1 6.263033 -0.263033
184 O 1 6.315114 -0.315114
185 O 1 6.338872 -0.338872
186 O 1 6.255325 -0.255325
187 O 1 6.252034 -0.252034
188 O 1 6.269151 -0.269151
189 O 1 6.312927 -0.312927
190 O 1 6.256512 -0.256512
191 O 1 6.266125 -0.266125
192 O 1 6.298077 -0.298077
193 O 1 6.257994 -0.257994
194 O 1 6.279553 -0.279553
195 O 1 6.255693 -0.255693
196 O 1 6.298286 -0.298286
197 O 1 6.241866 -0.241866
198 O 1 6.256621 -0.256621
199 O 1 6.319987 -0.319987
200 O 1 6.344633 -0.344633
201 O 1 6.287291 -0.287291
202 O 1 6.267730 -0.267730
203 O 1 6.315939 -0.315939
204 O 1 6.271075 -0.271075
205 O 1 6.253386 -0.253386
206 O 1 6.275271 -0.275271
207 O 1 6.253840 -0.253840
208 O 1 6.257574 -0.257574
209 O 1 6.277866 -0.277866
210 O 1 6.285065 -0.285065
211 O 1 6.279847 -0.279847
212 O 1 6.308728 -0.308728
213 O 1 6.260187 -0.260187
214 O 1 6.264525 -0.264525
215 O 1 6.293108 -0.293108
216 O 1 6.260128 -0.260128
217 O 1 6.299934 -0.299934
218 O 1 6.305153 -0.305153
219 O 1 6.230999 -0.230999
220 O 1 6.296179 -0.296179
221 O 1 6.296532 -0.296532
222 O 1 6.292613 -0.292613
223 O 1 6.239381 -0.239381
224 O 1 6.320033 -0.320033
225 O 1 6.272495 -0.272495
226 O 1 6.283236 -0.283236
227 O 1 6.333379 -0.333379
228 O 1 6.257083 -0.257083
229 O 1 6.241123 -0.241123
230 O 1 6.253092 -0.253092
231 O 1 6.297000 -0.297000
232 O 1 6.262493 -0.262493
233 O 1 6.276477 -0.276477
234 O 1 6.299085 -0.299085
235 O 1 6.319672 -0.319672
236 O 1 6.245722 -0.245722
237 O 1 6.236711 -0.236711
238 O 1 6.309026 -0.309026
239 O 1 6.303622 -0.303622
240 O 1 6.272682 -0.272682
241 O 1 6.336340 -0.336340
242 O 1 6.293950 -0.293950
243 O 1 6.265095 -0.265095
244 O 1 6.243354 -0.243354
245 O 1 6.273108 -0.273108
246 O 1 6.307033 -0.307033
247 O 1 6.205374 -0.205374
248 O 1 6.318300 -0.318300
249 O 1 6.344467 -0.344467
250 O 1 6.303594 -0.303594
251 O 1 6.287099 -0.287099
252 O 1 6.259209 -0.259209
253 O 1 6.316311 -0.316311
254 O 1 6.257097 -0.257097
255 O 1 6.321301 -0.321301
256 O 1 6.296291 -0.296291
257 O 1 6.290600 -0.290600
258 O 1 6.311835 -0.311835
259 O 1 6.286470 -0.286470
260 O 1 6.280288 -0.280288
261 O 1 6.259011 -0.259011
262 O 1 6.279022 -0.279022
263 O 1 6.304782 -0.304782
264 O 1 6.283292 -0.283292
265 O 1 6.239087 -0.239087
266 O 1 6.291092 -0.291092
267 O 1 6.283624 -0.283624
268 O 1 6.283107 -0.283107
269 O 1 6.268118 -0.268118
270 O 1 6.283661 -0.283661
271 O 1 6.278682 -0.278682
272 O 1 6.308547 -0.308547
273 O 1 6.319376 -0.319376
274 O 1 6.258897 -0.258897
275 O 1 6.254786 -0.254786
276 O 1 6.217210 -0.217210
277 O 1 6.294018 -0.294018
278 O 1 6.311654 -0.311654
279 O 1 6.303124 -0.303124
280 O 1 6.305033 -0.305033
281 O 1 6.285959 -0.285959
282 O 1 6.275931 -0.275931
283 O 1 6.268721 -0.268721
284 O 1 6.258393 -0.258393
285 O 1 6.279966 -0.279966
286 O 1 6.251813 -0.251813
287 O 1 6.319929 -0.319929
288 O 1 6.276710 -0.276710
289 O 1 6.280313 -0.280313
290 O 1 6.322440 -0.322440
291 O 1 6.279930 -0.279930
292 O 1 6.243215 -0.243215
293 O 1 6.290384 -0.290384
294 O 1 6.305228 -0.305228
295 O 1 6.245137 -0.245137
296 O 1 6.346897 -0.346897
297 O 1 6.253673 -0.253673
298 O 1 6.329668 -0.329668
299 O 1 6.238213 -0.238213
300 O 1 6.264542 -0.264542
301 O 1 6.284854 -0.284854
302 O 1 6.239381 -0.239381
303 O 1 6.316375 -0.316375
304 O 1 6.278061 -0.278061
305 O 1 6.286435 -0.286435
306 O 1 6.264654 -0.264654
307 O 1 6.250769 -0.250769
308 O 1 6.260748 -0.260748
309 O 1 6.307796 -0.307796
310 O 1 6.252676 -0.252676
311 O 1 6.267948 -0.267948
312 O 1 6.264124 -0.264124
313 O 1 6.261297 -0.261297
314 O 1 6.311090 -0.311090
315 O 1 6.304414 -0.304414
316 O 1 6.283976 -0.283976
317 O 1 6.316625 -0.316625
318 O 1 6.331222 -0.331222
319 O 1 6.302250 -0.302250
320 O 1 6.201474 -0.201474
321 O 1 6.346067 -0.346067
322 O 1 6.277999 -0.277999
323 O 1 6.308913 -0.308913
324 O 1 6.315264 -0.315264
325 O 1 6.206632 -0.206632
326 O 1 6.267116 -0.267116
327 O 1 6.379014 -0.379014
328 O 1 6.311268 -0.311268
329 O 1 6.247806 -0.247806
330 O 1 6.310757 -0.310757
331 O 1 6.304622 -0.304622
332 O 1 6.277162 -0.277162
333 O 1 6.283956 -0.283956
334 O 1 6.264981 -0.264981
335 O 1 6.311219 -0.311219
336 O 1 6.329673 -0.329673
337 O 1 6.271104 -0.271104
338 O 1 6.278041 -0.278041
339 O 1 6.293419 -0.293419
340 O 1 6.325904 -0.325904
341 O 1 6.287414 -0.287414
342 O 1 6.233229 -0.233229
343 O 1 6.286112 -0.286112
344 O 1 6.288589 -0.288589
345 O 1 6.307246 -0.307246
346 O 1 6.277799 -0.277799
347 O 1 6.243796 -0.243796
348 O 1 6.260632 -0.260632
349 O 1 6.287157 -0.287157
350 O 1 6.291791 -0.291791
351 O 1 6.279249 -0.279249
352 O 1 6.297854 -0.297854
353 O 1 6.278490 -0.278490
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906 H 2 0.856844 0.143156
907 H 2 0.859913 0.140087
908 H 2 0.848726 0.151274
909 H 2 0.858990 0.141010
910 H 2 0.839872 0.160128
911 H 2 0.838937 0.161063
912 H 2 0.873366 0.126634
913 H 2 0.862707 0.137293
914 H 2 0.848480 0.151520
915 H 2 0.877087 0.122913
916 H 2 0.855398 0.144602
917 H 2 0.841436 0.158564
918 H 2 0.846704 0.153296
919 H 2 0.866882 0.133118
920 H 2 0.858248 0.141752
921 H 2 0.864032 0.135968
922 H 2 0.836915 0.163085
923 H 2 0.843172 0.156828
924 H 2 0.836551 0.163449
925 H 2 0.861367 0.138633
926 H 2 0.879975 0.120025
927 H 2 0.849001 0.150999
928 H 2 0.869582 0.130418
929 H 2 0.856830 0.143170
930 H 2 0.868622 0.131378
931 H 2 0.833387 0.166613
932 H 2 0.862659 0.137341
933 H 2 0.845287 0.154713
934 H 2 0.870985 0.129015
935 H 2 0.866132 0.133868
936 H 2 0.873286 0.126714
937 H 2 0.874541 0.125459
938 H 2 0.845487 0.154513
939 H 2 0.840596 0.159404
940 H 2 0.877591 0.122409
941 H 2 0.839149 0.160851
942 H 2 0.860644 0.139356
943 H 2 0.853947 0.146053
944 H 2 0.855236 0.144764
945 H 2 0.875003 0.124997
946 H 2 0.867659 0.132341
947 H 2 0.845406 0.154594
948 H 2 0.848743 0.151257
949 H 2 0.877295 0.122705
950 H 2 0.856023 0.143977
951 H 2 0.852330 0.147670
952 H 2 0.855194 0.144806
953 H 2 0.851100 0.148900
954 H 2 0.835724 0.164276
955 H 2 0.818111 0.181889
956 H 2 0.844878 0.155122
957 H 2 0.878030 0.121970
958 H 2 0.881909 0.118091
959 H 2 0.840377 0.159623
960 H 2 0.862663 0.137337
961 H 2 0.850212 0.149788
962 H 2 0.894921 0.105079
963 H 2 0.841987 0.158013
964 H 2 0.876590 0.123410
965 H 2 0.862766 0.137234
966 H 2 0.856896 0.143104
967 H 2 0.863647 0.136353
968 H 2 0.887274 0.112726
969 H 2 0.852692 0.147308
970 H 2 0.896780 0.103220
971 H 2 0.851608 0.148392
972 H 2 0.855956 0.144044
973 H 2 0.846299 0.153701
974 H 2 0.852153 0.147847
975 H 2 0.844073 0.155927
976 H 2 0.858726 0.141274
977 H 2 0.844985 0.155015
978 H 2 0.857894 0.142106
979 H 2 0.856390 0.143610
980 H 2 0.869711 0.130289
981 H 2 0.851874 0.148126
982 H 2 0.832302 0.167698
983 H 2 0.842287 0.157713
984 H 2 0.870958 0.129042
985 H 2 0.878989 0.121011
986 H 2 0.864868 0.135132
987 H 2 0.871674 0.128326
988 H 2 0.823751 0.176249
989 H 2 0.867318 0.132682
990 H 2 0.871165 0.128835
991 H 2 0.857015 0.142985
992 H 2 0.860349 0.139651
993 H 2 0.844164 0.155836
994 H 2 0.859379 0.140621
995 H 2 0.841868 0.158132
996 H 2 0.872127 0.127873
997 H 2 0.870553 0.129447
998 H 2 0.870382 0.129618
999 H 2 0.890310 0.109690
1000 H 2 0.859561 0.140439
1001 H 2 0.869293 0.130707
1002 H 2 0.868532 0.131468
1003 H 2 0.861336 0.138664
1004 H 2 0.855860 0.144140
1005 H 2 0.888288 0.111712
1006 H 2 0.876018 0.123982
1007 H 2 0.854913 0.145087
1008 H 2 0.837241 0.162759
1009 H 2 0.856910 0.143090
1010 H 2 0.865243 0.134757
1011 H 2 0.844485 0.155515
1012 H 2 0.876724 0.123276
1013 H 2 0.836526 0.163474
1014 H 2 0.850471 0.149529
1015 H 2 0.878370 0.121630
1016 H 2 0.871141 0.128859
1017 H 2 0.846264 0.153736
1018 H 2 0.845175 0.154825
1019 H 2 0.887556 0.112444
1020 H 2 0.866382 0.133618
1021 H 2 0.845354 0.154646
1022 H 2 0.857891 0.142109
1023 H 2 0.838111 0.161889
1024 H 2 0.861835 0.138165
1025 H 2 0.843111 0.156889
1026 H 2 0.866209 0.133791
1027 H 2 0.848411 0.151589
1028 H 2 0.844082 0.155918
1029 H 2 0.856618 0.143382
1030 H 2 0.866437 0.133563
1031 H 2 0.843260 0.156740
1032 H 2 0.859415 0.140585
1033 H 2 0.860130 0.139870
1034 H 2 0.857754 0.142246
1035 H 2 0.871451 0.128549
1036 H 2 0.852211 0.147789
1037 H 2 0.842402 0.157598
1038 H 2 0.863458 0.136542
1039 H 2 0.883966 0.116034
1040 H 2 0.829773 0.170227
1041 H 2 0.866229 0.133771
1042 H 2 0.870936 0.129064
1043 H 2 0.843583 0.156417
1044 H 2 0.833523 0.166477
1045 H 2 0.857747 0.142253
1046 H 2 0.896570 0.103430
1047 H 2 0.868497 0.131503
1048 H 2 0.875709 0.124291
1049 H 2 0.872487 0.127513
1050 H 2 0.862849 0.137151
1051 H 2 0.848502 0.151498
1052 H 2 0.882962 0.117038
1053 H 2 0.851896 0.148104
1054 H 2 0.859821 0.140179
1055 H 2 0.845312 0.154688
1056 H 2 0.825286 0.174714
1057 H 2 0.833602 0.166398
1058 H 2 0.821402 0.178598
1059 H 2 0.874911 0.125089
1060 H 2 0.868728 0.131272
1061 H 2 0.863638 0.136362
1062 H 2 0.872245 0.127755
1063 H 2 0.856542 0.143458
1064 H 2 0.886856 0.113144
1065 H 2 0.854474 0.145526
1066 H 2 0.881280 0.118720
1067 H 2 0.842598 0.157402
1068 H 2 0.859875 0.140125
1069 H 2 0.871294 0.128706
1070 H 2 0.859628 0.140372
1071 H 2 0.853633 0.146367
1072 H 2 0.866353 0.133647
1073 H 2 0.834207 0.165793
1074 H 2 0.842045 0.157955
1075 H 2 0.861821 0.138179
1076 H 2 0.852362 0.147638
1077 H 2 0.853366 0.146634
1078 H 2 0.886835 0.113165
1079 H 2 0.867981 0.132019
1080 H 2 0.881818 0.118182
1081 H 2 0.857261 0.142739
1082 H 2 0.862123 0.137877
1083 H 2 0.879235 0.120765
1084 H 2 0.879880 0.120120
1085 H 2 0.865069 0.134931
1086 H 2 0.859784 0.140216
1087 H 2 0.863081 0.136919
1088 H 2 0.844027 0.155973
1089 H 2 0.863552 0.136448
1090 H 2 0.881811 0.118189
1091 H 2 0.832093 0.167907
1092 H 2 0.859256 0.140744
1093 H 2 0.876585 0.123415
1094 H 2 0.849126 0.150874
1095 H 2 0.886042 0.113958
1096 H 2 0.875690 0.124310
1097 H 2 0.840498 0.159502
1098 H 2 0.862851 0.137149
1099 H 2 0.865222 0.134778
1100 H 2 0.849716 0.150284
1101 H 2 0.874263 0.125737
1102 H 2 0.863972 0.136028
1103 H 2 0.835599 0.164401
1104 H 2 0.855699 0.144301
1105 H 2 0.879842 0.120158
1106 H 2 0.869611 0.130389
1107 H 2 0.830504 0.169496
1108 H 2 0.850959 0.149041
1109 H 2 0.871356 0.128644
1110 H 2 0.860473 0.139527
1111 H 2 0.835346 0.164654
1112 H 2 0.866607 0.133393
1113 H 2 0.875722 0.124278
1114 H 2 0.834007 0.165993
1115 H 2 0.878663 0.121337
1116 H 2 0.874609 0.125391
1117 H 2 0.843972 0.156028
1118 H 2 0.847401 0.152599
1119 H 2 0.877660 0.122340
1120 H 2 0.871561 0.128439
1121 H 2 0.851315 0.148685
1122 H 2 0.854248 0.145752
1123 H 2 0.844933 0.155067
1124 H 2 0.855781 0.144219
1125 H 2 0.861801 0.138199
1126 H 2 0.867712 0.132288
1127 H 2 0.867776 0.132224
1128 H 2 0.844421 0.155579
1129 H 2 0.845902 0.154098
1130 H 2 0.861378 0.138622
1131 H 2 0.850893 0.149107
1132 H 2 0.855371 0.144629
1133 H 2 0.840410 0.159590
1134 H 2 0.881029 0.118971
1135 H 2 0.858754 0.141246
1136 H 2 0.867081 0.132919
1137 H 2 0.863458 0.136542
1138 H 2 0.877098 0.122902
1139 H 2 0.856751 0.143249
1140 H 2 0.857640 0.142360
1141 H 2 0.860431 0.139569
1142 H 2 0.847127 0.152873
1143 H 2 0.870809 0.129191
1144 H 2 0.875021 0.124979
1145 H 2 0.830463 0.169537
1146 H 2 0.855167 0.144833
1147 H 2 0.855850 0.144150
1148 H 2 0.829693 0.170307
1149 H 2 0.855775 0.144225
1150 H 2 0.844388 0.155612
1151 H 2 0.820610 0.179390
1152 H 2 0.877612 0.122388
1153 H 2 0.847424 0.152576
1154 H 2 0.853376 0.146624
1155 H 2 0.864012 0.135988
1156 H 2 0.848122 0.151878
1157 H 2 0.849923 0.150077
1158 H 2 0.841618 0.158382
1159 H 2 0.844051 0.155949
1160 H 2 0.868434 0.131566
1161 H 2 0.881118 0.118882
1162 H 2 0.889752 0.110248
1163 H 2 0.860340 0.139660
1164 H 2 0.839347 0.160653
1165 H 2 0.854831 0.145169
1166 H 2 0.826857 0.173143
1167 H 2 0.868081 0.131919
1168 H 2 0.851488 0.148512
1169 H 2 0.846318 0.153682
1170 H 2 0.888789 0.111211
1171 H 2 0.875522 0.124478
1172 H 2 0.839956 0.160044
1173 H 2 0.836078 0.163922
1174 H 2 0.870383 0.129617
1175 H 2 0.876434 0.123566
1176 H 2 0.867233 0.132767
1177 H 2 0.865307 0.134693
1178 H 2 0.853648 0.146352
1179 H 2 0.850257 0.149743
1180 H 2 0.849981 0.150019
1181 H 2 0.855757 0.144243
1182 H 2 0.841376 0.158624
1183 H 2 0.842607 0.157393
1184 H 2 0.851858 0.148142
1185 H 2 0.837214 0.162786
1186 H 2 0.844095 0.155905
1187 H 2 0.866952 0.133048
1188 H 2 0.860403 0.139597
1189 H 2 0.856476 0.143524
1190 H 2 0.817830 0.182170
1191 H 2 0.867273 0.132727
1192 H 2 0.864809 0.135191
1193 H 2 0.849022 0.150978
1194 H 2 0.856739 0.143261
1195 H 2 0.879385 0.120615
1196 H 2 0.867939 0.132061
1197 H 2 0.865774 0.134226
1198 H 2 0.860794 0.139206
1199 H 2 0.842652 0.157348
1200 H 2 0.860450 0.139550
1201 H 2 0.859462 0.140538
1202 H 2 0.827840 0.172160
1203 H 2 0.855896 0.144104
1204 H 2 0.864624 0.135376
1205 H 2 0.878251 0.121749
1206 H 2 0.866772 0.133228
1207 H 2 0.868153 0.131847
1208 H 2 0.849559 0.150441
1209 H 2 0.862459 0.137541
1210 H 2 0.855549 0.144451
1211 H 2 0.841403 0.158597
1212 H 2 0.850407 0.149593
1213 H 2 0.862720 0.137280
1214 H 2 0.836248 0.163752
1215 H 2 0.839350 0.160650
1216 H 2 0.846569 0.153431
1217 H 2 0.856913 0.143087
1218 H 2 0.849386 0.150614
1219 H 2 0.883213 0.116787
1220 H 2 0.865703 0.134297
1221 H 2 0.894247 0.105753
1222 H 2 0.889899 0.110101
1223 H 2 0.856369 0.143631
1224 H 2 0.875079 0.124921
1225 H 2 0.881426 0.118574
1226 H 2 0.839825 0.160175
1227 H 2 0.871832 0.128168
1228 H 2 0.847685 0.152315
1229 H 2 0.826820 0.173180
1230 H 2 0.874406 0.125594
1231 H 2 0.860890 0.139110
1232 H 2 0.852903 0.147097
1233 H 2 0.867863 0.132137
1234 H 2 0.880744 0.119256
1235 H 2 0.869683 0.130317
1236 H 2 0.878624 0.121376
1237 H 2 0.831047 0.168953
1238 H 2 0.862048 0.137952
1239 H 2 0.856343 0.143657
1240 H 2 0.857107 0.142893
1241 H 2 0.860631 0.139369
1242 H 2 0.845616 0.154384
1243 H 2 0.822206 0.177794
1244 H 2 0.833479 0.166521
1245 H 2 0.854096 0.145904
1246 H 2 0.850530 0.149470
1247 H 2 0.863672 0.136328
1248 H 2 0.841538 0.158462
1249 H 2 0.871800 0.128200
1250 H 2 0.877638 0.122362
1251 H 2 0.865481 0.134519
1252 H 2 0.858594 0.141406
1253 H 2 0.844556 0.155444
1254 H 2 0.846614 0.153386
1255 H 2 0.834372 0.165628
1256 H 2 0.867742 0.132258
1257 H 2 0.879173 0.120827
1258 H 2 0.843493 0.156507
1259 H 2 0.855747 0.144253
1260 H 2 0.844116 0.155884
1261 H 2 0.849790 0.150210
1262 H 2 0.858068 0.141932
1263 H 2 0.882712 0.117288
1264 H 2 0.877601 0.122399
1265 H 2 0.862746 0.137254
1266 H 2 0.836207 0.163793
1267 H 2 0.855158 0.144842
1268 H 2 0.874527 0.125473
1269 H 2 0.897442 0.102558
1270 H 2 0.860624 0.139376
1271 H 2 0.847143 0.152857
1272 H 2 0.828905 0.171095
1273 H 2 0.839605 0.160395
1274 H 2 0.856145 0.143855
1275 H 2 0.849627 0.150373
1276 H 2 0.850340 0.149660
1277 H 2 0.874106 0.125894
1278 H 2 0.878405 0.121595
1279 H 2 0.839858 0.160142
1280 H 2 0.853499 0.146501
1281 H 2 0.881045 0.118955
1282 H 2 0.836248 0.163752
1283 H 2 0.857366 0.142634
1284 H 2 0.865706 0.134294
1285 H 2 0.869670 0.130330
1286 H 2 0.872676 0.127324
1287 H 2 0.870464 0.129536
1288 H 2 0.862748 0.137252
1289 H 2 0.872309 0.127691
1290 H 2 0.863892 0.136108
1291 H 2 0.875094 0.124906
1292 H 2 0.837259 0.162741
1293 H 2 0.842113 0.157887
1294 H 2 0.847073 0.152927
1295 H 2 0.852474 0.147526
1296 H 2 0.859134 0.140866
1297 H 2 0.872246 0.127754
1298 H 2 0.862890 0.137110
1299 H 2 0.850406 0.149594
1300 H 2 0.855264 0.144736
1301 H 2 0.836801 0.163199
1302 H 2 0.851469 0.148531
1303 H 2 0.884266 0.115734
1304 H 2 0.887985 0.112015
1305 H 2 0.876005 0.123995
1306 H 2 0.884405 0.115595
1307 H 2 0.863120 0.136880
1308 H 2 0.827049 0.172951
1309 H 2 0.865476 0.134524
1310 H 2 0.844753 0.155247
1311 H 2 0.861537 0.138463
1312 H 2 0.838704 0.161296
1313 H 2 0.833009 0.166991
1314 H 2 0.866642 0.133358
1315 H 2 0.855374 0.144626
1316 H 2 0.788267 0.211733
1317 H 2 0.871729 0.128271
1318 H 2 0.869517 0.130483
1319 H 2 0.848417 0.151583
1320 H 2 0.856008 0.143992
1321 H 2 0.862338 0.137662
1322 H 2 0.866438 0.133562
1323 H 2 0.843024 0.156976
1324 H 2 0.836384 0.163616
1325 H 2 0.860010 0.139990
1326 H 2 0.859404 0.140596
1327 H 2 0.861674 0.138326
1328 H 2 0.864096 0.135904
1329 H 2 0.856649 0.143351
1330 H 2 0.836575 0.163425
1331 H 2 0.852221 0.147779
1332 H 2 0.870224 0.129776
1333 H 2 0.873884 0.126116
1334 H 2 0.854708 0.145292
1335 H 2 0.853812 0.146188
1336 H 2 0.824459 0.175541
1337 H 2 0.857794 0.142206
1338 H 2 0.878172 0.121828
1339 H 2 0.863102 0.136898
1340 H 2 0.864405 0.135595
1341 H 2 0.882985 0.117015
1342 H 2 0.862598 0.137402
1343 H 2 0.843894 0.156106
1344 H 2 0.800111 0.199889
1345 H 2 0.837377 0.162623
1346 H 2 0.851462 0.148538
1347 H 2 0.843052 0.156948
1348 H 2 0.822175 0.177825
1349 H 2 0.856592 0.143408
1350 H 2 0.861183 0.138817
1351 H 2 0.868030 0.131970
1352 H 2 0.854510 0.145490
1353 H 2 0.821879 0.178121
1354 H 2 0.866649 0.133351
1355 H 2 0.857252 0.142748
1356 H 2 0.876316 0.123684
1357 H 2 0.867656 0.132344
1358 H 2 0.859374 0.140626
1359 H 2 0.869218 0.130782
1360 H 2 0.858171 0.141829
1361 H 2 0.879283 0.120717
1362 H 2 0.865358 0.134642
1363 H 2 0.864391 0.135609
1364 H 2 0.864349 0.135651
1365 H 2 0.872359 0.127641
1366 H 2 0.843900 0.156100
1367 H 2 0.896798 0.103202
1368 H 2 0.861864 0.138136
1369 H 2 0.853246 0.146754
1370 H 2 0.864582 0.135418
1371 H 2 0.814971 0.185029
1372 H 2 0.795772 0.204228
1373 H 2 0.850698 0.149302
1374 H 2 0.848836 0.151164
1375 H 2 0.847934 0.152066
1376 H 2 0.879194 0.120806
1377 H 2 0.886139 0.113861
1378 H 2 0.884344 0.115656
1379 H 2 0.866319 0.133681
1380 H 2 0.836174 0.163826
1381 H 2 0.849579 0.150421
1382 H 2 0.854358 0.145642
1383 H 2 0.882566 0.117434
1384 H 2 0.861432 0.138568
1385 H 2 0.835716 0.164284
1386 H 2 0.871282 0.128718
1387 H 2 0.840488 0.159512
1388 H 2 0.881235 0.118765
1389 H 2 0.848279 0.151721
1390 H 2 0.839082 0.160918
1391 H 2 0.871359 0.128641
1392 H 2 0.862182 0.137818
1393 H 2 0.847723 0.152277
1394 H 2 0.832927 0.167073
1395 H 2 0.886076 0.113924
1396 H 2 0.866489 0.133511
1397 H 2 0.841486 0.158514
1398 H 2 0.868573 0.131427
1399 H 2 0.864396 0.135604
1400 H 2 0.868311 0.131689
1401 H 2 0.834768 0.165232
1402 H 2 0.842061 0.157939
1403 H 2 0.900637 0.099363
1404 H 2 0.828803 0.171197
1405 H 2 0.851809 0.148191
1406 H 2 0.885952 0.114048
1407 H 2 0.844687 0.155313
1408 H 2 0.843325 0.156675
1409 H 2 0.854040 0.145960
1410 H 2 0.855960 0.144040
1411 H 2 0.839223 0.160777
1412 H 2 0.841184 0.158816
1413 H 2 0.867038 0.132962
1414 H 2 0.847748 0.152252
1415 H 2 0.845038 0.154962
1416 H 2 0.861504 0.138496
1417 H 2 0.861806 0.138194
1418 H 2 0.840015 0.159985
1419 H 2 0.873222 0.126778
1420 H 2 0.839832 0.160168
1421 H 2 0.854453 0.145547
1422 H 2 0.835274 0.164726
1423 H 2 0.871329 0.128671
1424 H 2 0.813596 0.186404
1425 H 2 0.879432 0.120568
1426 H 2 0.854234 0.145766
1427 H 2 0.865871 0.134129
1428 H 2 0.867037 0.132963
1429 H 2 0.853871 0.146129
1430 H 2 0.875678 0.124322
1431 H 2 0.869269 0.130731
1432 H 2 0.861318 0.138682
1433 H 2 0.871503 0.128497
1434 H 2 0.858111 0.141889
1435 H 2 0.855538 0.144462
1436 H 2 0.868013 0.131987
1437 H 2 0.837958 0.162042
1438 H 2 0.827926 0.172074
1439 H 2 0.871040 0.128960
1440 H 2 0.872347 0.127653
1441 H 2 0.891192 0.108808
1442 H 2 0.849989 0.150011
1443 H 2 0.866985 0.133015
1444 H 2 0.835519 0.164481
1445 H 2 0.834580 0.165420
1446 H 2 0.888739 0.111261
1447 H 2 0.821492 0.178508
1448 H 2 0.888264 0.111736
1449 H 2 0.855479 0.144521
1450 H 2 0.855663 0.144337
1451 H 2 0.850464 0.149536
1452 H 2 0.862861 0.137139
1453 H 2 0.863482 0.136518
1454 H 2 0.852066 0.147934
1455 H 2 0.893753 0.106247
1456 H 2 0.858675 0.141325
1457 H 2 0.872226 0.127774
1458 H 2 0.833097 0.166903
1459 H 2 0.851458 0.148542
1460 H 2 0.853631 0.146369
1461 H 2 0.867639 0.132361
1462 H 2 0.865942 0.134058
1463 H 2 0.882839 0.117161
1464 H 2 0.843517 0.156483
1465 H 2 0.861726 0.138274
1466 H 2 0.852824 0.147176
1467 H 2 0.836773 0.163227
1468 H 2 0.872120 0.127880
1469 H 2 0.860127 0.139873
1470 H 2 0.864311 0.135689
1471 H 2 0.853659 0.146341
1472 H 2 0.875938 0.124062
1473 H 2 0.859279 0.140721
1474 H 2 0.868483 0.131517
1475 H 2 0.844279 0.155721
1476 H 2 0.875936 0.124064
1477 H 2 0.877222 0.122778
1478 H 2 0.856179 0.143821
1479 H 2 0.867232 0.132768
1480 H 2 0.858439 0.141561
1481 H 2 0.842806 0.157194
1482 H 2 0.838622 0.161378
1483 H 2 0.854150 0.145850
1484 H 2 0.868655 0.131345
1485 H 2 0.874070 0.125930
1486 H 2 0.856501 0.143499
1487 H 2 0.877760 0.122240
1488 H 2 0.885681 0.114319
1489 H 2 0.864296 0.135704
1490 H 2 0.872301 0.127699
1491 H 2 0.852878 0.147122
1492 H 2 0.850685 0.149315
1493 H 2 0.866290 0.133710
1494 H 2 0.874756 0.125244
1495 H 2 0.846071 0.153929
1496 H 2 0.844171 0.155829
1497 H 2 0.861598 0.138402
1498 H 2 0.861130 0.138870
1499 H 2 0.861240 0.138760
1500 H 2 0.838259 0.161741
1501 H 2 0.836439 0.163561
1502 H 2 0.872385 0.127615
1503 H 2 0.837457 0.162543
1504 H 2 0.856591 0.143409
1505 H 2 0.884938 0.115062
1506 H 2 0.843908 0.156092
1507 H 2 0.880070 0.119930
1508 H 2 0.848441 0.151559
1509 H 2 0.860905 0.139095
1510 H 2 0.849706 0.150294
1511 H 2 0.877911 0.122089
1512 H 2 0.852664 0.147336
1513 H 2 0.855098 0.144902
1514 H 2 0.883268 0.116732
1515 H 2 0.889089 0.110911
1516 H 2 0.873992 0.126008
1517 H 2 0.830379 0.169621
1518 H 2 0.860396 0.139604
1519 H 2 0.872185 0.127815
1520 H 2 0.863326 0.136674
1521 H 2 0.819874 0.180126
1522 H 2 0.857633 0.142367
1523 H 2 0.838226 0.161774
1524 H 2 0.858298 0.141702
1525 H 2 0.847191 0.152809
1526 H 2 0.821980 0.178020
1527 H 2 0.839455 0.160545
1528 H 2 0.849980 0.150020
1529 H 2 0.899324 0.100676
1530 H 2 0.857035 0.142965
1531 H 2 0.868656 0.131344
1532 H 2 0.865871 0.134129
1533 H 2 0.852229 0.147771
1534 H 2 0.856840 0.143160
1535 H 2 0.873578 0.126422
1536 H 2 0.869761 0.130239
# Total charge 4096.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 6.000 7.151 -1.151
2 O 1 6.000 7.178 -1.178
3 O 1 6.000 7.159 -1.159
4 O 1 6.000 7.169 -1.169
5 O 1 6.000 7.149 -1.149
6 O 1 6.000 7.159 -1.159
7 O 1 6.000 7.153 -1.153
8 O 1 6.000 7.153 -1.153
9 O 1 6.000 7.152 -1.152
10 O 1 6.000 7.159 -1.159
11 O 1 6.000 7.159 -1.159
12 O 1 6.000 7.135 -1.135
13 O 1 6.000 7.137 -1.137
14 O 1 6.000 7.158 -1.158
15 O 1 6.000 7.188 -1.188
16 O 1 6.000 7.124 -1.124
17 O 1 6.000 7.142 -1.142
18 O 1 6.000 7.135 -1.135
19 O 1 6.000 7.153 -1.153
20 O 1 6.000 7.165 -1.165
21 O 1 6.000 7.148 -1.148
22 O 1 6.000 7.132 -1.132
23 O 1 6.000 7.139 -1.139
24 O 1 6.000 7.158 -1.158
25 O 1 6.000 7.164 -1.164
26 O 1 6.000 7.166 -1.166
27 O 1 6.000 7.159 -1.159
28 O 1 6.000 7.168 -1.168
29 O 1 6.000 7.158 -1.158
30 O 1 6.000 7.133 -1.133
31 O 1 6.000 7.155 -1.155
32 O 1 6.000 7.172 -1.172
33 O 1 6.000 7.150 -1.150
34 O 1 6.000 7.134 -1.134
35 O 1 6.000 7.168 -1.168
36 O 1 6.000 7.159 -1.159
37 O 1 6.000 7.156 -1.156
38 O 1 6.000 7.155 -1.155
39 O 1 6.000 7.135 -1.135
40 O 1 6.000 7.139 -1.139
41 O 1 6.000 7.182 -1.182
42 O 1 6.000 7.155 -1.155
43 O 1 6.000 7.144 -1.144
44 O 1 6.000 7.148 -1.148
45 O 1 6.000 7.153 -1.153
46 O 1 6.000 7.163 -1.163
47 O 1 6.000 7.151 -1.151
48 O 1 6.000 7.124 -1.124
49 O 1 6.000 7.158 -1.158
50 O 1 6.000 7.151 -1.151
51 O 1 6.000 7.144 -1.144
52 O 1 6.000 7.135 -1.135
53 O 1 6.000 7.160 -1.160
54 O 1 6.000 7.170 -1.170
55 O 1 6.000 7.163 -1.163
56 O 1 6.000 7.127 -1.127
57 O 1 6.000 7.150 -1.150
58 O 1 6.000 7.145 -1.145
59 O 1 6.000 7.168 -1.168
60 O 1 6.000 7.169 -1.169
61 O 1 6.000 7.176 -1.176
62 O 1 6.000 7.185 -1.185
63 O 1 6.000 7.150 -1.150
64 O 1 6.000 7.152 -1.152
65 O 1 6.000 7.138 -1.138
66 O 1 6.000 7.147 -1.147
67 O 1 6.000 7.156 -1.156
68 O 1 6.000 7.153 -1.153
69 O 1 6.000 7.200 -1.200
70 O 1 6.000 7.143 -1.143
71 O 1 6.000 7.178 -1.178
72 O 1 6.000 7.172 -1.172
73 O 1 6.000 7.150 -1.150
74 O 1 6.000 7.152 -1.152
75 O 1 6.000 7.160 -1.160
76 O 1 6.000 7.154 -1.154
77 O 1 6.000 7.161 -1.161
78 O 1 6.000 7.168 -1.168
79 O 1 6.000 7.140 -1.140
80 O 1 6.000 7.161 -1.161
81 O 1 6.000 7.130 -1.130
82 O 1 6.000 7.175 -1.175
83 O 1 6.000 7.173 -1.173
84 O 1 6.000 7.166 -1.166
85 O 1 6.000 7.157 -1.157
86 O 1 6.000 7.153 -1.153
87 O 1 6.000 7.164 -1.164
88 O 1 6.000 7.162 -1.162
89 O 1 6.000 7.140 -1.140
90 O 1 6.000 7.132 -1.132
91 O 1 6.000 7.162 -1.162
92 O 1 6.000 7.157 -1.157
93 O 1 6.000 7.122 -1.122
94 O 1 6.000 7.145 -1.145
95 O 1 6.000 7.130 -1.130
96 O 1 6.000 7.144 -1.144
97 O 1 6.000 7.154 -1.154
98 O 1 6.000 7.134 -1.134
99 O 1 6.000 7.173 -1.173
100 O 1 6.000 7.134 -1.134
101 O 1 6.000 7.137 -1.137
102 O 1 6.000 7.177 -1.177
103 O 1 6.000 7.131 -1.131
104 O 1 6.000 7.176 -1.176
105 O 1 6.000 7.170 -1.170
106 O 1 6.000 7.159 -1.159
107 O 1 6.000 7.146 -1.146
108 O 1 6.000 7.173 -1.173
109 O 1 6.000 7.161 -1.161
110 O 1 6.000 7.154 -1.154
111 O 1 6.000 7.160 -1.160
112 O 1 6.000 7.154 -1.154
113 O 1 6.000 7.143 -1.143
114 O 1 6.000 7.172 -1.172
115 O 1 6.000 7.163 -1.163
116 O 1 6.000 7.156 -1.156
117 O 1 6.000 7.161 -1.161
118 O 1 6.000 7.141 -1.141
119 O 1 6.000 7.161 -1.161
120 O 1 6.000 7.180 -1.180
121 O 1 6.000 7.169 -1.169
122 O 1 6.000 7.125 -1.125
123 O 1 6.000 7.160 -1.160
124 O 1 6.000 7.172 -1.172
125 O 1 6.000 7.148 -1.148
126 O 1 6.000 7.153 -1.153
127 O 1 6.000 7.160 -1.160
128 O 1 6.000 7.129 -1.129
129 O 1 6.000 7.158 -1.158
130 O 1 6.000 7.145 -1.145
131 O 1 6.000 7.150 -1.150
132 O 1 6.000 7.160 -1.160
133 O 1 6.000 7.153 -1.153
134 O 1 6.000 7.165 -1.165
135 O 1 6.000 7.151 -1.151
136 O 1 6.000 7.173 -1.173
137 O 1 6.000 7.147 -1.147
138 O 1 6.000 7.147 -1.147
139 O 1 6.000 7.153 -1.153
140 O 1 6.000 7.154 -1.154
141 O 1 6.000 7.169 -1.169
142 O 1 6.000 7.156 -1.156
143 O 1 6.000 7.153 -1.153
144 O 1 6.000 7.155 -1.155
145 O 1 6.000 7.147 -1.147
146 O 1 6.000 7.190 -1.190
147 O 1 6.000 7.173 -1.173
148 O 1 6.000 7.140 -1.140
149 O 1 6.000 7.153 -1.153
150 O 1 6.000 7.140 -1.140
151 O 1 6.000 7.188 -1.188
152 O 1 6.000 7.155 -1.155
153 O 1 6.000 7.155 -1.155
154 O 1 6.000 7.165 -1.165
155 O 1 6.000 7.141 -1.141
156 O 1 6.000 7.190 -1.190
157 O 1 6.000 7.142 -1.142
158 O 1 6.000 7.178 -1.178
159 O 1 6.000 7.173 -1.173
160 O 1 6.000 7.154 -1.154
161 O 1 6.000 7.125 -1.125
162 O 1 6.000 7.146 -1.146
163 O 1 6.000 7.138 -1.138
164 O 1 6.000 7.137 -1.137
165 O 1 6.000 7.150 -1.150
166 O 1 6.000 7.179 -1.179
167 O 1 6.000 7.162 -1.162
168 O 1 6.000 7.131 -1.131
169 O 1 6.000 7.148 -1.148
170 O 1 6.000 7.155 -1.155
171 O 1 6.000 7.189 -1.189
172 O 1 6.000 7.152 -1.152
173 O 1 6.000 7.166 -1.166
174 O 1 6.000 7.180 -1.180
175 O 1 6.000 7.165 -1.165
176 O 1 6.000 7.210 -1.210
177 O 1 6.000 7.187 -1.187
178 O 1 6.000 7.136 -1.136
179 O 1 6.000 7.187 -1.187
180 O 1 6.000 7.148 -1.148
181 O 1 6.000 7.181 -1.181
182 O 1 6.000 7.146 -1.146
183 O 1 6.000 7.152 -1.152
184 O 1 6.000 7.168 -1.168
185 O 1 6.000 7.152 -1.152
186 O 1 6.000 7.143 -1.143
187 O 1 6.000 7.144 -1.144
188 O 1 6.000 7.156 -1.156
189 O 1 6.000 7.176 -1.176
190 O 1 6.000 7.146 -1.146
191 O 1 6.000 7.145 -1.145
192 O 1 6.000 7.143 -1.143
193 O 1 6.000 7.153 -1.153
194 O 1 6.000 7.156 -1.156
195 O 1 6.000 7.145 -1.145
196 O 1 6.000 7.169 -1.169
197 O 1 6.000 7.132 -1.132
198 O 1 6.000 7.140 -1.140
199 O 1 6.000 7.176 -1.176
200 O 1 6.000 7.182 -1.182
201 O 1 6.000 7.171 -1.171
202 O 1 6.000 7.130 -1.130
203 O 1 6.000 7.174 -1.174
204 O 1 6.000 7.148 -1.148
205 O 1 6.000 7.159 -1.159
206 O 1 6.000 7.143 -1.143
207 O 1 6.000 7.145 -1.145
208 O 1 6.000 7.146 -1.146
209 O 1 6.000 7.146 -1.146
210 O 1 6.000 7.148 -1.148
211 O 1 6.000 7.136 -1.136
212 O 1 6.000 7.175 -1.175
213 O 1 6.000 7.131 -1.131
214 O 1 6.000 7.168 -1.168
215 O 1 6.000 7.164 -1.164
216 O 1 6.000 7.133 -1.133
217 O 1 6.000 7.139 -1.139
218 O 1 6.000 7.148 -1.148
219 O 1 6.000 7.133 -1.133
220 O 1 6.000 7.158 -1.158
221 O 1 6.000 7.163 -1.163
222 O 1 6.000 7.162 -1.162
223 O 1 6.000 7.114 -1.114
224 O 1 6.000 7.164 -1.164
225 O 1 6.000 7.152 -1.152
226 O 1 6.000 7.153 -1.153
227 O 1 6.000 7.176 -1.176
228 O 1 6.000 7.138 -1.138
229 O 1 6.000 7.121 -1.121
230 O 1 6.000 7.128 -1.128
231 O 1 6.000 7.154 -1.154
232 O 1 6.000 7.134 -1.134
233 O 1 6.000 7.162 -1.162
234 O 1 6.000 7.149 -1.149
235 O 1 6.000 7.171 -1.171
236 O 1 6.000 7.154 -1.154
237 O 1 6.000 7.145 -1.145
238 O 1 6.000 7.174 -1.174
239 O 1 6.000 7.164 -1.164
240 O 1 6.000 7.159 -1.159
241 O 1 6.000 7.181 -1.181
242 O 1 6.000 7.160 -1.160
243 O 1 6.000 7.146 -1.146
244 O 1 6.000 7.135 -1.135
245 O 1 6.000 7.148 -1.148
246 O 1 6.000 7.180 -1.180
247 O 1 6.000 7.126 -1.126
248 O 1 6.000 7.163 -1.163
249 O 1 6.000 7.193 -1.193
250 O 1 6.000 7.175 -1.175
251 O 1 6.000 7.141 -1.141
252 O 1 6.000 7.137 -1.137
253 O 1 6.000 7.171 -1.171
254 O 1 6.000 7.147 -1.147
255 O 1 6.000 7.175 -1.175
256 O 1 6.000 7.167 -1.167
257 O 1 6.000 7.152 -1.152
258 O 1 6.000 7.171 -1.171
259 O 1 6.000 7.149 -1.149
260 O 1 6.000 7.133 -1.133
261 O 1 6.000 7.147 -1.147
262 O 1 6.000 7.149 -1.149
263 O 1 6.000 7.169 -1.169
264 O 1 6.000 7.178 -1.178
265 O 1 6.000 7.141 -1.141
266 O 1 6.000 7.172 -1.172
267 O 1 6.000 7.172 -1.172
268 O 1 6.000 7.168 -1.168
269 O 1 6.000 7.155 -1.155
270 O 1 6.000 7.147 -1.147
271 O 1 6.000 7.155 -1.155
272 O 1 6.000 7.172 -1.172
273 O 1 6.000 7.173 -1.173
274 O 1 6.000 7.136 -1.136
275 O 1 6.000 7.146 -1.146
276 O 1 6.000 7.124 -1.124
277 O 1 6.000 7.155 -1.155
278 O 1 6.000 7.159 -1.159
279 O 1 6.000 7.144 -1.144
280 O 1 6.000 7.161 -1.161
281 O 1 6.000 7.166 -1.166
282 O 1 6.000 7.161 -1.161
283 O 1 6.000 7.139 -1.139
284 O 1 6.000 7.133 -1.133
285 O 1 6.000 7.157 -1.157
286 O 1 6.000 7.145 -1.145
287 O 1 6.000 7.171 -1.171
288 O 1 6.000 7.153 -1.153
289 O 1 6.000 7.151 -1.151
290 O 1 6.000 7.183 -1.183
291 O 1 6.000 7.143 -1.143
292 O 1 6.000 7.118 -1.118
293 O 1 6.000 7.148 -1.148
294 O 1 6.000 7.184 -1.184
295 O 1 6.000 7.142 -1.142
296 O 1 6.000 7.192 -1.192
297 O 1 6.000 7.134 -1.134
298 O 1 6.000 7.162 -1.162
299 O 1 6.000 7.122 -1.122
300 O 1 6.000 7.163 -1.163
301 O 1 6.000 7.167 -1.167
302 O 1 6.000 7.127 -1.127
303 O 1 6.000 7.171 -1.171
304 O 1 6.000 7.139 -1.139
305 O 1 6.000 7.159 -1.159
306 O 1 6.000 7.144 -1.144
307 O 1 6.000 7.153 -1.153
308 O 1 6.000 7.143 -1.143
309 O 1 6.000 7.159 -1.159
310 O 1 6.000 7.129 -1.129
311 O 1 6.000 7.138 -1.138
312 O 1 6.000 7.139 -1.139
313 O 1 6.000 7.154 -1.154
314 O 1 6.000 7.161 -1.161
315 O 1 6.000 7.163 -1.163
316 O 1 6.000 7.172 -1.172
317 O 1 6.000 7.167 -1.167
318 O 1 6.000 7.167 -1.167
319 O 1 6.000 7.162 -1.162
320 O 1 6.000 7.128 -1.128
321 O 1 6.000 7.193 -1.193
322 O 1 6.000 7.159 -1.159
323 O 1 6.000 7.177 -1.177
324 O 1 6.000 7.143 -1.143
325 O 1 6.000 7.129 -1.129
326 O 1 6.000 7.162 -1.162
327 O 1 6.000 7.194 -1.194
328 O 1 6.000 7.156 -1.156
329 O 1 6.000 7.136 -1.136
330 O 1 6.000 7.167 -1.167
331 O 1 6.000 7.146 -1.146
332 O 1 6.000 7.151 -1.151
333 O 1 6.000 7.168 -1.168
334 O 1 6.000 7.159 -1.159
335 O 1 6.000 7.148 -1.148
336 O 1 6.000 7.166 -1.166
337 O 1 6.000 7.170 -1.170
338 O 1 6.000 7.154 -1.154
339 O 1 6.000 7.159 -1.159
340 O 1 6.000 7.156 -1.156
341 O 1 6.000 7.124 -1.124
342 O 1 6.000 7.144 -1.144
343 O 1 6.000 7.147 -1.147
344 O 1 6.000 7.146 -1.146
345 O 1 6.000 7.158 -1.158
346 O 1 6.000 7.144 -1.144
347 O 1 6.000 7.152 -1.152
348 O 1 6.000 7.143 -1.143
349 O 1 6.000 7.170 -1.170
350 O 1 6.000 7.162 -1.162
351 O 1 6.000 7.150 -1.150
352 O 1 6.000 7.167 -1.167
353 O 1 6.000 7.150 -1.150
354 O 1 6.000 7.130 -1.130
355 O 1 6.000 7.123 -1.123
356 O 1 6.000 7.146 -1.146
357 O 1 6.000 7.149 -1.149
358 O 1 6.000 7.132 -1.132
359 O 1 6.000 7.153 -1.153
360 O 1 6.000 7.173 -1.173
361 O 1 6.000 7.132 -1.132
362 O 1 6.000 7.154 -1.154
363 O 1 6.000 7.163 -1.163
364 O 1 6.000 7.170 -1.170
365 O 1 6.000 7.157 -1.157
366 O 1 6.000 7.169 -1.169
367 O 1 6.000 7.179 -1.179
368 O 1 6.000 7.160 -1.160
369 O 1 6.000 7.120 -1.120
370 O 1 6.000 7.121 -1.121
371 O 1 6.000 7.131 -1.131
372 O 1 6.000 7.156 -1.156
373 O 1 6.000 7.145 -1.145
374 O 1 6.000 7.154 -1.154
375 O 1 6.000 7.171 -1.171
376 O 1 6.000 7.138 -1.138
377 O 1 6.000 7.152 -1.152
378 O 1 6.000 7.153 -1.153
379 O 1 6.000 7.124 -1.124
380 O 1 6.000 7.179 -1.179
381 O 1 6.000 7.154 -1.154
382 O 1 6.000 7.169 -1.169
383 O 1 6.000 7.113 -1.113
384 O 1 6.000 7.158 -1.158
385 O 1 6.000 7.144 -1.144
386 O 1 6.000 7.160 -1.160
387 O 1 6.000 7.135 -1.135
388 O 1 6.000 7.129 -1.129
389 O 1 6.000 7.144 -1.144
390 O 1 6.000 7.173 -1.173
391 O 1 6.000 7.194 -1.194
392 O 1 6.000 7.156 -1.156
393 O 1 6.000 7.149 -1.149
394 O 1 6.000 7.159 -1.159
395 O 1 6.000 7.161 -1.161
396 O 1 6.000 7.103 -1.103
397 O 1 6.000 7.150 -1.150
398 O 1 6.000 7.162 -1.162
399 O 1 6.000 7.150 -1.150
400 O 1 6.000 7.185 -1.185
401 O 1 6.000 7.150 -1.150
402 O 1 6.000 7.169 -1.169
403 O 1 6.000 7.139 -1.139
404 O 1 6.000 7.132 -1.132
405 O 1 6.000 7.162 -1.162
406 O 1 6.000 7.167 -1.167
407 O 1 6.000 7.161 -1.161
408 O 1 6.000 7.161 -1.161
409 O 1 6.000 7.142 -1.142
410 O 1 6.000 7.137 -1.137
411 O 1 6.000 7.167 -1.167
412 O 1 6.000 7.138 -1.138
413 O 1 6.000 7.115 -1.115
414 O 1 6.000 7.170 -1.170
415 O 1 6.000 7.124 -1.124
416 O 1 6.000 7.180 -1.180
417 O 1 6.000 7.155 -1.155
418 O 1 6.000 7.177 -1.177
419 O 1 6.000 7.148 -1.148
420 O 1 6.000 7.166 -1.166
421 O 1 6.000 7.178 -1.178
422 O 1 6.000 7.149 -1.149
423 O 1 6.000 7.132 -1.132
424 O 1 6.000 7.154 -1.154
425 O 1 6.000 7.118 -1.118
426 O 1 6.000 7.154 -1.154
427 O 1 6.000 7.168 -1.168
428 O 1 6.000 7.152 -1.152
429 O 1 6.000 7.168 -1.168
430 O 1 6.000 7.155 -1.155
431 O 1 6.000 7.147 -1.147
432 O 1 6.000 7.153 -1.153
433 O 1 6.000 7.138 -1.138
434 O 1 6.000 7.186 -1.186
435 O 1 6.000 7.171 -1.171
436 O 1 6.000 7.142 -1.142
437 O 1 6.000 7.145 -1.145
438 O 1 6.000 7.150 -1.150
439 O 1 6.000 7.183 -1.183
440 O 1 6.000 7.156 -1.156
441 O 1 6.000 7.155 -1.155
442 O 1 6.000 7.138 -1.138
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1002 H 2 1.000 0.429 0.571
1003 H 2 1.000 0.426 0.574
1004 H 2 1.000 0.416 0.584
1005 H 2 1.000 0.438 0.562
1006 H 2 1.000 0.437 0.563
1007 H 2 1.000 0.417 0.583
1008 H 2 1.000 0.416 0.584
1009 H 2 1.000 0.400 0.600
1010 H 2 1.000 0.414 0.586
1011 H 2 1.000 0.399 0.601
1012 H 2 1.000 0.425 0.575
1013 H 2 1.000 0.412 0.588
1014 H 2 1.000 0.425 0.575
1015 H 2 1.000 0.441 0.559
1016 H 2 1.000 0.425 0.575
1017 H 2 1.000 0.413 0.587
1018 H 2 1.000 0.430 0.570
1019 H 2 1.000 0.426 0.574
1020 H 2 1.000 0.437 0.563
1021 H 2 1.000 0.414 0.586
1022 H 2 1.000 0.415 0.585
1023 H 2 1.000 0.414 0.586
1024 H 2 1.000 0.424 0.576
1025 H 2 1.000 0.414 0.586
1026 H 2 1.000 0.426 0.574
1027 H 2 1.000 0.422 0.578
1028 H 2 1.000 0.406 0.594
1029 H 2 1.000 0.423 0.577
1030 H 2 1.000 0.420 0.580
1031 H 2 1.000 0.426 0.574
1032 H 2 1.000 0.436 0.564
1033 H 2 1.000 0.429 0.571
1034 H 2 1.000 0.429 0.571
1035 H 2 1.000 0.420 0.580
1036 H 2 1.000 0.422 0.578
1037 H 2 1.000 0.424 0.576
1038 H 2 1.000 0.418 0.582
1039 H 2 1.000 0.432 0.568
1040 H 2 1.000 0.418 0.582
1041 H 2 1.000 0.427 0.573
1042 H 2 1.000 0.419 0.581
1043 H 2 1.000 0.412 0.588
1044 H 2 1.000 0.414 0.586
1045 H 2 1.000 0.407 0.593
1046 H 2 1.000 0.430 0.570
1047 H 2 1.000 0.430 0.570
1048 H 2 1.000 0.422 0.578
1049 H 2 1.000 0.417 0.583
1050 H 2 1.000 0.434 0.566
1051 H 2 1.000 0.418 0.582
1052 H 2 1.000 0.442 0.558
1053 H 2 1.000 0.429 0.571
1054 H 2 1.000 0.417 0.583
1055 H 2 1.000 0.424 0.576
1056 H 2 1.000 0.392 0.608
1057 H 2 1.000 0.408 0.592
1058 H 2 1.000 0.412 0.588
1059 H 2 1.000 0.438 0.562
1060 H 2 1.000 0.420 0.580
1061 H 2 1.000 0.431 0.569
1062 H 2 1.000 0.431 0.569
1063 H 2 1.000 0.433 0.567
1064 H 2 1.000 0.439 0.561
1065 H 2 1.000 0.416 0.584
1066 H 2 1.000 0.430 0.570
1067 H 2 1.000 0.405 0.595
1068 H 2 1.000 0.426 0.574
1069 H 2 1.000 0.418 0.582
1070 H 2 1.000 0.423 0.577
1071 H 2 1.000 0.412 0.588
1072 H 2 1.000 0.431 0.569
1073 H 2 1.000 0.424 0.576
1074 H 2 1.000 0.415 0.585
1075 H 2 1.000 0.424 0.576
1076 H 2 1.000 0.411 0.589
1077 H 2 1.000 0.426 0.574
1078 H 2 1.000 0.437 0.563
1079 H 2 1.000 0.420 0.580
1080 H 2 1.000 0.436 0.564
1081 H 2 1.000 0.415 0.585
1082 H 2 1.000 0.427 0.573
1083 H 2 1.000 0.426 0.574
1084 H 2 1.000 0.431 0.569
1085 H 2 1.000 0.417 0.583
1086 H 2 1.000 0.416 0.584
1087 H 2 1.000 0.427 0.573
1088 H 2 1.000 0.421 0.579
1089 H 2 1.000 0.411 0.589
1090 H 2 1.000 0.435 0.565
1091 H 2 1.000 0.401 0.599
1092 H 2 1.000 0.428 0.572
1093 H 2 1.000 0.430 0.570
1094 H 2 1.000 0.424 0.576
1095 H 2 1.000 0.428 0.572
1096 H 2 1.000 0.441 0.559
1097 H 2 1.000 0.416 0.584
1098 H 2 1.000 0.428 0.572
1099 H 2 1.000 0.434 0.566
1100 H 2 1.000 0.406 0.594
1101 H 2 1.000 0.434 0.566
1102 H 2 1.000 0.429 0.571
1103 H 2 1.000 0.407 0.593
1104 H 2 1.000 0.413 0.587
1105 H 2 1.000 0.439 0.561
1106 H 2 1.000 0.414 0.586
1107 H 2 1.000 0.410 0.590
1108 H 2 1.000 0.420 0.580
1109 H 2 1.000 0.436 0.564
1110 H 2 1.000 0.435 0.565
1111 H 2 1.000 0.422 0.578
1112 H 2 1.000 0.423 0.577
1113 H 2 1.000 0.435 0.565
1114 H 2 1.000 0.406 0.594
1115 H 2 1.000 0.428 0.572
1116 H 2 1.000 0.428 0.572
1117 H 2 1.000 0.407 0.593
1118 H 2 1.000 0.427 0.573
1119 H 2 1.000 0.425 0.575
1120 H 2 1.000 0.431 0.569
1121 H 2 1.000 0.421 0.579
1122 H 2 1.000 0.420 0.580
1123 H 2 1.000 0.412 0.588
1124 H 2 1.000 0.425 0.575
1125 H 2 1.000 0.427 0.573
1126 H 2 1.000 0.414 0.586
1127 H 2 1.000 0.435 0.565
1128 H 2 1.000 0.419 0.581
1129 H 2 1.000 0.415 0.585
1130 H 2 1.000 0.421 0.579
1131 H 2 1.000 0.429 0.571
1132 H 2 1.000 0.436 0.564
1133 H 2 1.000 0.421 0.579
1134 H 2 1.000 0.435 0.565
1135 H 2 1.000 0.415 0.585
1136 H 2 1.000 0.433 0.567
1137 H 2 1.000 0.416 0.584
1138 H 2 1.000 0.438 0.562
1139 H 2 1.000 0.418 0.582
1140 H 2 1.000 0.427 0.573
1141 H 2 1.000 0.417 0.583
1142 H 2 1.000 0.428 0.572
1143 H 2 1.000 0.436 0.564
1144 H 2 1.000 0.413 0.587
1145 H 2 1.000 0.408 0.592
1146 H 2 1.000 0.423 0.577
1147 H 2 1.000 0.432 0.568
1148 H 2 1.000 0.409 0.591
1149 H 2 1.000 0.417 0.583
1150 H 2 1.000 0.426 0.574
1151 H 2 1.000 0.401 0.599
1152 H 2 1.000 0.436 0.564
1153 H 2 1.000 0.408 0.592
1154 H 2 1.000 0.415 0.585
1155 H 2 1.000 0.435 0.565
1156 H 2 1.000 0.415 0.585
1157 H 2 1.000 0.425 0.575
1158 H 2 1.000 0.410 0.590
1159 H 2 1.000 0.424 0.576
1160 H 2 1.000 0.425 0.575
1161 H 2 1.000 0.436 0.564
1162 H 2 1.000 0.435 0.565
1163 H 2 1.000 0.430 0.570
1164 H 2 1.000 0.421 0.579
1165 H 2 1.000 0.427 0.573
1166 H 2 1.000 0.392 0.608
1167 H 2 1.000 0.422 0.578
1168 H 2 1.000 0.415 0.585
1169 H 2 1.000 0.422 0.578
1170 H 2 1.000 0.447 0.553
1171 H 2 1.000 0.420 0.580
1172 H 2 1.000 0.420 0.580
1173 H 2 1.000 0.415 0.585
1174 H 2 1.000 0.432 0.568
1175 H 2 1.000 0.430 0.570
1176 H 2 1.000 0.422 0.578
1177 H 2 1.000 0.431 0.569
1178 H 2 1.000 0.413 0.587
1179 H 2 1.000 0.429 0.571
1180 H 2 1.000 0.422 0.578
1181 H 2 1.000 0.416 0.584
1182 H 2 1.000 0.414 0.586
1183 H 2 1.000 0.413 0.587
1184 H 2 1.000 0.424 0.576
1185 H 2 1.000 0.420 0.580
1186 H 2 1.000 0.418 0.582
1187 H 2 1.000 0.425 0.575
1188 H 2 1.000 0.417 0.583
1189 H 2 1.000 0.420 0.580
1190 H 2 1.000 0.416 0.584
1191 H 2 1.000 0.427 0.573
1192 H 2 1.000 0.413 0.587
1193 H 2 1.000 0.431 0.569
1194 H 2 1.000 0.431 0.569
1195 H 2 1.000 0.424 0.576
1196 H 2 1.000 0.432 0.568
1197 H 2 1.000 0.430 0.570
1198 H 2 1.000 0.424 0.576
1199 H 2 1.000 0.418 0.582
1200 H 2 1.000 0.435 0.565
1201 H 2 1.000 0.434 0.566
1202 H 2 1.000 0.410 0.590
1203 H 2 1.000 0.420 0.580
1204 H 2 1.000 0.434 0.566
1205 H 2 1.000 0.424 0.576
1206 H 2 1.000 0.435 0.565
1207 H 2 1.000 0.436 0.564
1208 H 2 1.000 0.422 0.578
1209 H 2 1.000 0.418 0.582
1210 H 2 1.000 0.414 0.586
1211 H 2 1.000 0.420 0.580
1212 H 2 1.000 0.416 0.584
1213 H 2 1.000 0.427 0.573
1214 H 2 1.000 0.420 0.580
1215 H 2 1.000 0.412 0.588
1216 H 2 1.000 0.424 0.576
1217 H 2 1.000 0.425 0.575
1218 H 2 1.000 0.412 0.588
1219 H 2 1.000 0.434 0.566
1220 H 2 1.000 0.429 0.571
1221 H 2 1.000 0.431 0.569
1222 H 2 1.000 0.443 0.557
1223 H 2 1.000 0.424 0.576
1224 H 2 1.000 0.429 0.571
1225 H 2 1.000 0.432 0.568
1226 H 2 1.000 0.418 0.582
1227 H 2 1.000 0.436 0.564
1228 H 2 1.000 0.422 0.578
1229 H 2 1.000 0.414 0.586
1230 H 2 1.000 0.429 0.571
1231 H 2 1.000 0.427 0.573
1232 H 2 1.000 0.408 0.592
1233 H 2 1.000 0.434 0.566
1234 H 2 1.000 0.443 0.557
1235 H 2 1.000 0.419 0.581
1236 H 2 1.000 0.440 0.560
1237 H 2 1.000 0.406 0.594
1238 H 2 1.000 0.436 0.564
1239 H 2 1.000 0.416 0.584
1240 H 2 1.000 0.424 0.576
1241 H 2 1.000 0.423 0.577
1242 H 2 1.000 0.421 0.579
1243 H 2 1.000 0.401 0.599
1244 H 2 1.000 0.426 0.574
1245 H 2 1.000 0.423 0.577
1246 H 2 1.000 0.421 0.579
1247 H 2 1.000 0.432 0.568
1248 H 2 1.000 0.414 0.586
1249 H 2 1.000 0.432 0.568
1250 H 2 1.000 0.438 0.562
1251 H 2 1.000 0.430 0.570
1252 H 2 1.000 0.430 0.570
1253 H 2 1.000 0.424 0.576
1254 H 2 1.000 0.417 0.583
1255 H 2 1.000 0.418 0.582
1256 H 2 1.000 0.435 0.565
1257 H 2 1.000 0.436 0.564
1258 H 2 1.000 0.425 0.575
1259 H 2 1.000 0.419 0.581
1260 H 2 1.000 0.413 0.587
1261 H 2 1.000 0.416 0.584
1262 H 2 1.000 0.418 0.582
1263 H 2 1.000 0.444 0.556
1264 H 2 1.000 0.426 0.574
1265 H 2 1.000 0.436 0.564
1266 H 2 1.000 0.410 0.590
1267 H 2 1.000 0.426 0.574
1268 H 2 1.000 0.426 0.574
1269 H 2 1.000 0.441 0.559
1270 H 2 1.000 0.425 0.575
1271 H 2 1.000 0.429 0.571
1272 H 2 1.000 0.400 0.600
1273 H 2 1.000 0.421 0.579
1274 H 2 1.000 0.434 0.566
1275 H 2 1.000 0.424 0.576
1276 H 2 1.000 0.416 0.584
1277 H 2 1.000 0.435 0.565
1278 H 2 1.000 0.436 0.564
1279 H 2 1.000 0.425 0.575
1280 H 2 1.000 0.416 0.584
1281 H 2 1.000 0.437 0.563
1282 H 2 1.000 0.415 0.585
1283 H 2 1.000 0.417 0.583
1284 H 2 1.000 0.413 0.587
1285 H 2 1.000 0.430 0.570
1286 H 2 1.000 0.432 0.568
1287 H 2 1.000 0.432 0.568
1288 H 2 1.000 0.412 0.588
1289 H 2 1.000 0.430 0.570
1290 H 2 1.000 0.429 0.571
1291 H 2 1.000 0.438 0.562
1292 H 2 1.000 0.406 0.594
1293 H 2 1.000 0.404 0.596
1294 H 2 1.000 0.417 0.583
1295 H 2 1.000 0.423 0.577
1296 H 2 1.000 0.420 0.580
1297 H 2 1.000 0.425 0.575
1298 H 2 1.000 0.418 0.582
1299 H 2 1.000 0.419 0.581
1300 H 2 1.000 0.422 0.578
1301 H 2 1.000 0.413 0.587
1302 H 2 1.000 0.415 0.585
1303 H 2 1.000 0.445 0.555
1304 H 2 1.000 0.440 0.560
1305 H 2 1.000 0.427 0.573
1306 H 2 1.000 0.430 0.570
1307 H 2 1.000 0.433 0.567
1308 H 2 1.000 0.407 0.593
1309 H 2 1.000 0.426 0.574
1310 H 2 1.000 0.416 0.584
1311 H 2 1.000 0.419 0.581
1312 H 2 1.000 0.419 0.581
1313 H 2 1.000 0.418 0.582
1314 H 2 1.000 0.426 0.574
1315 H 2 1.000 0.419 0.581
1316 H 2 1.000 0.407 0.593
1317 H 2 1.000 0.423 0.577
1318 H 2 1.000 0.431 0.569
1319 H 2 1.000 0.422 0.578
1320 H 2 1.000 0.432 0.568
1321 H 2 1.000 0.431 0.569
1322 H 2 1.000 0.417 0.583
1323 H 2 1.000 0.418 0.582
1324 H 2 1.000 0.413 0.587
1325 H 2 1.000 0.421 0.579
1326 H 2 1.000 0.416 0.584
1327 H 2 1.000 0.417 0.583
1328 H 2 1.000 0.419 0.581
1329 H 2 1.000 0.428 0.572
1330 H 2 1.000 0.420 0.580
1331 H 2 1.000 0.427 0.573
1332 H 2 1.000 0.426 0.574
1333 H 2 1.000 0.434 0.566
1334 H 2 1.000 0.410 0.590
1335 H 2 1.000 0.430 0.570
1336 H 2 1.000 0.423 0.577
1337 H 2 1.000 0.431 0.569
1338 H 2 1.000 0.434 0.566
1339 H 2 1.000 0.437 0.563
1340 H 2 1.000 0.413 0.587
1341 H 2 1.000 0.441 0.559
1342 H 2 1.000 0.427 0.573
1343 H 2 1.000 0.413 0.587
1344 H 2 1.000 0.408 0.592
1345 H 2 1.000 0.419 0.581
1346 H 2 1.000 0.425 0.575
1347 H 2 1.000 0.421 0.579
1348 H 2 1.000 0.401 0.599
1349 H 2 1.000 0.431 0.569
1350 H 2 1.000 0.422 0.578
1351 H 2 1.000 0.419 0.581
1352 H 2 1.000 0.430 0.570
1353 H 2 1.000 0.394 0.606
1354 H 2 1.000 0.433 0.567
1355 H 2 1.000 0.416 0.584
1356 H 2 1.000 0.437 0.563
1357 H 2 1.000 0.427 0.573
1358 H 2 1.000 0.435 0.565
1359 H 2 1.000 0.440 0.560
1360 H 2 1.000 0.420 0.580
1361 H 2 1.000 0.441 0.559
1362 H 2 1.000 0.432 0.568
1363 H 2 1.000 0.418 0.582
1364 H 2 1.000 0.432 0.568
1365 H 2 1.000 0.416 0.584
1366 H 2 1.000 0.416 0.584
1367 H 2 1.000 0.448 0.552
1368 H 2 1.000 0.402 0.598
1369 H 2 1.000 0.414 0.586
1370 H 2 1.000 0.432 0.568
1371 H 2 1.000 0.420 0.580
1372 H 2 1.000 0.399 0.601
1373 H 2 1.000 0.419 0.581
1374 H 2 1.000 0.425 0.575
1375 H 2 1.000 0.423 0.577
1376 H 2 1.000 0.426 0.574
1377 H 2 1.000 0.433 0.567
1378 H 2 1.000 0.427 0.573
1379 H 2 1.000 0.431 0.569
1380 H 2 1.000 0.399 0.601
1381 H 2 1.000 0.410 0.590
1382 H 2 1.000 0.430 0.570
1383 H 2 1.000 0.443 0.557
1384 H 2 1.000 0.431 0.569
1385 H 2 1.000 0.416 0.584
1386 H 2 1.000 0.440 0.560
1387 H 2 1.000 0.412 0.588
1388 H 2 1.000 0.442 0.558
1389 H 2 1.000 0.415 0.585
1390 H 2 1.000 0.420 0.580
1391 H 2 1.000 0.433 0.567
1392 H 2 1.000 0.422 0.578
1393 H 2 1.000 0.421 0.579
1394 H 2 1.000 0.415 0.585
1395 H 2 1.000 0.442 0.558
1396 H 2 1.000 0.419 0.581
1397 H 2 1.000 0.410 0.590
1398 H 2 1.000 0.426 0.574
1399 H 2 1.000 0.428 0.572
1400 H 2 1.000 0.436 0.564
1401 H 2 1.000 0.405 0.595
1402 H 2 1.000 0.426 0.574
1403 H 2 1.000 0.443 0.557
1404 H 2 1.000 0.406 0.594
1405 H 2 1.000 0.414 0.586
1406 H 2 1.000 0.434 0.566
1407 H 2 1.000 0.417 0.583
1408 H 2 1.000 0.420 0.580
1409 H 2 1.000 0.416 0.584
1410 H 2 1.000 0.412 0.588
1411 H 2 1.000 0.420 0.580
1412 H 2 1.000 0.424 0.576
1413 H 2 1.000 0.426 0.574
1414 H 2 1.000 0.406 0.594
1415 H 2 1.000 0.423 0.577
1416 H 2 1.000 0.429 0.571
1417 H 2 1.000 0.417 0.583
1418 H 2 1.000 0.412 0.588
1419 H 2 1.000 0.438 0.562
1420 H 2 1.000 0.423 0.577
1421 H 2 1.000 0.428 0.572
1422 H 2 1.000 0.410 0.590
1423 H 2 1.000 0.444 0.556
1424 H 2 1.000 0.386 0.614
1425 H 2 1.000 0.439 0.561
1426 H 2 1.000 0.409 0.591
1427 H 2 1.000 0.400 0.600
1428 H 2 1.000 0.438 0.562
1429 H 2 1.000 0.420 0.580
1430 H 2 1.000 0.441 0.559
1431 H 2 1.000 0.421 0.579
1432 H 2 1.000 0.421 0.579
1433 H 2 1.000 0.421 0.579
1434 H 2 1.000 0.430 0.570
1435 H 2 1.000 0.418 0.582
1436 H 2 1.000 0.412 0.588
1437 H 2 1.000 0.410 0.590
1438 H 2 1.000 0.400 0.600
1439 H 2 1.000 0.436 0.564
1440 H 2 1.000 0.426 0.574
1441 H 2 1.000 0.436 0.564
1442 H 2 1.000 0.423 0.577
1443 H 2 1.000 0.433 0.567
1444 H 2 1.000 0.404 0.596
1445 H 2 1.000 0.418 0.582
1446 H 2 1.000 0.433 0.567
1447 H 2 1.000 0.403 0.597
1448 H 2 1.000 0.430 0.570
1449 H 2 1.000 0.423 0.577
1450 H 2 1.000 0.418 0.582
1451 H 2 1.000 0.416 0.584
1452 H 2 1.000 0.414 0.586
1453 H 2 1.000 0.412 0.588
1454 H 2 1.000 0.406 0.594
1455 H 2 1.000 0.436 0.564
1456 H 2 1.000 0.414 0.586
1457 H 2 1.000 0.439 0.561
1458 H 2 1.000 0.417 0.583
1459 H 2 1.000 0.426 0.574
1460 H 2 1.000 0.411 0.589
1461 H 2 1.000 0.422 0.578
1462 H 2 1.000 0.421 0.579
1463 H 2 1.000 0.437 0.563
1464 H 2 1.000 0.416 0.584
1465 H 2 1.000 0.426 0.574
1466 H 2 1.000 0.407 0.593
1467 H 2 1.000 0.394 0.606
1468 H 2 1.000 0.442 0.558
1469 H 2 1.000 0.417 0.583
1470 H 2 1.000 0.425 0.575
1471 H 2 1.000 0.423 0.577
1472 H 2 1.000 0.426 0.574
1473 H 2 1.000 0.423 0.577
1474 H 2 1.000 0.415 0.585
1475 H 2 1.000 0.419 0.581
1476 H 2 1.000 0.435 0.565
1477 H 2 1.000 0.429 0.571
1478 H 2 1.000 0.419 0.581
1479 H 2 1.000 0.432 0.568
1480 H 2 1.000 0.422 0.578
1481 H 2 1.000 0.401 0.599
1482 H 2 1.000 0.415 0.585
1483 H 2 1.000 0.420 0.580
1484 H 2 1.000 0.424 0.576
1485 H 2 1.000 0.431 0.569
1486 H 2 1.000 0.427 0.573
1487 H 2 1.000 0.429 0.571
1488 H 2 1.000 0.438 0.562
1489 H 2 1.000 0.427 0.573
1490 H 2 1.000 0.435 0.565
1491 H 2 1.000 0.412 0.588
1492 H 2 1.000 0.414 0.586
1493 H 2 1.000 0.429 0.571
1494 H 2 1.000 0.443 0.557
1495 H 2 1.000 0.425 0.575
1496 H 2 1.000 0.416 0.584
1497 H 2 1.000 0.430 0.570
1498 H 2 1.000 0.421 0.579
1499 H 2 1.000 0.433 0.567
1500 H 2 1.000 0.419 0.581
1501 H 2 1.000 0.403 0.597
1502 H 2 1.000 0.429 0.571
1503 H 2 1.000 0.414 0.586
1504 H 2 1.000 0.422 0.578
1505 H 2 1.000 0.441 0.559
1506 H 2 1.000 0.410 0.590
1507 H 2 1.000 0.433 0.567
1508 H 2 1.000 0.415 0.585
1509 H 2 1.000 0.433 0.567
1510 H 2 1.000 0.409 0.591
1511 H 2 1.000 0.422 0.578
1512 H 2 1.000 0.428 0.572
1513 H 2 1.000 0.421 0.579
1514 H 2 1.000 0.423 0.577
1515 H 2 1.000 0.433 0.567
1516 H 2 1.000 0.426 0.574
1517 H 2 1.000 0.400 0.600
1518 H 2 1.000 0.434 0.566
1519 H 2 1.000 0.431 0.569
1520 H 2 1.000 0.417 0.583
1521 H 2 1.000 0.415 0.585
1522 H 2 1.000 0.427 0.573
1523 H 2 1.000 0.407 0.593
1524 H 2 1.000 0.415 0.585
1525 H 2 1.000 0.431 0.569
1526 H 2 1.000 0.414 0.586
1527 H 2 1.000 0.420 0.580
1528 H 2 1.000 0.407 0.593
1529 H 2 1.000 0.442 0.558
1530 H 2 1.000 0.427 0.573
1531 H 2 1.000 0.421 0.579
1532 H 2 1.000 0.429 0.571
1533 H 2 1.000 0.401 0.599
1534 H 2 1.000 0.421 0.579
1535 H 2 1.000 0.439 0.561
1536 H 2 1.000 0.424 0.576
Total Charge 0.003
!-----------------------------------------------------------------------------!
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 19638231756
HFX_MEM_INFO| Number of sph. DERIV's calculated: 11900032308
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 11900032308
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 4
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8965.633609953509222
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000005759 -0.0000005068 -0.0000146322
MD| ***************************************************************************
MD| Step number 390
MD| Time [fs] 195.000000
MD| Conserved quantity [hartree] -0.896358304200E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 1524.786020 229.252268
MD| Energy drift per atom [K] -0.266912427822E+03 0.113871612272E+01
MD| Potential energy [hartree] -0.896563360995E+04 -0.896423559612E+04
MD| Kinetic energy [hartree] 0.221688055031E+01 0.223538212409E+01
MD| Temperature [K] 303.834494 306.370227
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 3271
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 11776
Number of independent orbital functions: 11776
Extrapolation method: PS Nth order
Extrapolation order: 1
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.10000000 energy_gap : 0.00010000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 2985
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 10601314198
HFX_MEM_INFO| Number of sph. ERI's calculated: 16978537229
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1528879606
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 3596
HFX_MEM_INFO| Whereof max-vals [MiB]: 2249
HFX_MEM_INFO| Total compression factor ERI's RAM: 3.24
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 288
HFX_MEM_INFO| Size of buffers [MiB]: 228
HFX_MEM_INFO| Number of periodic image cells considered: 7
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 3272
1 OT DIIS 0.10E+00 128.4 0.00006063 -8965.6412963208 -8.97E+03
2 OT DIIS 0.10E+00 14.3 0.00003228 -8965.6478710398 -6.57E-03
3 OT DIIS 0.10E+00 14.2 0.00001024 -8965.6505077340 -2.64E-03
4 OT DIIS 0.10E+00 14.3 0.00000175 -8965.6507897962 -2.82E-04
5 OT DIIS 0.10E+00 14.4 0.00000047 -8965.6507968755 -7.08E-06
6 OT DIIS 0.10E+00 14.3 0.00000019 -8965.6507973770 -5.01E-07
7 OT DIIS 0.10E+00 14.2 0.00000003 -8965.6507974762 -9.92E-08
8 OT DIIS 0.10E+00 14.2 9.5649E-09 -8965.6507974785 -2.31E-09
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -4095.9999999995 0.0000000005
Core density on regular grids: 4095.9999999984 -0.0000000016
Total charge density on r-space grids: -0.0000000011
Total charge density g-space grids: -0.0000000011
Overlap energy of the core charge distribution: 0.00006210147914
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6739.01672495719686
Hartree energy: 9155.71179904188830
Exchange-correlation energy: -1649.43876470070927
Hartree-Fock Exchange energy: -692.79947632089306
Dispersion energy: -1.75447983408637
Total energy: -8965.65079747849632
outer SCF iter = 1 RMS gradient = 0.96E-08 energy = -8965.6507974785
outer SCF loop converged in 1 iterations or 8 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 O 1 6.296077 -0.296077
2 O 1 6.309442 -0.309442
3 O 1 6.303759 -0.303759
4 O 1 6.304133 -0.304133
5 O 1 6.262914 -0.262914
6 O 1 6.258560 -0.258560
7 O 1 6.311791 -0.311791
8 O 1 6.278484 -0.278484
9 O 1 6.308795 -0.308795
10 O 1 6.304349 -0.304349
11 O 1 6.328526 -0.328526
12 O 1 6.247965 -0.247965
13 O 1 6.260664 -0.260664
14 O 1 6.290397 -0.290397
15 O 1 6.343481 -0.343481
16 O 1 6.213500 -0.213500
17 O 1 6.226986 -0.226986
18 O 1 6.269522 -0.269522
19 O 1 6.292331 -0.292331
20 O 1 6.287804 -0.287804
21 O 1 6.253556 -0.253556
22 O 1 6.299605 -0.299605
23 O 1 6.263015 -0.263015
24 O 1 6.295700 -0.295700
25 O 1 6.351216 -0.351216
26 O 1 6.298178 -0.298178
27 O 1 6.316656 -0.316656
28 O 1 6.282470 -0.282470
29 O 1 6.286909 -0.286909
30 O 1 6.281728 -0.281728
31 O 1 6.270165 -0.270165
32 O 1 6.302429 -0.302429
33 O 1 6.257452 -0.257452
34 O 1 6.280257 -0.280257
35 O 1 6.269106 -0.269106
36 O 1 6.284922 -0.284922
37 O 1 6.265827 -0.265827
38 O 1 6.335142 -0.335142
39 O 1 6.244652 -0.244652
40 O 1 6.265093 -0.265093
41 O 1 6.319547 -0.319547
42 O 1 6.336178 -0.336178
43 O 1 6.303603 -0.303603
44 O 1 6.261827 -0.261827
45 O 1 6.267734 -0.267734
46 O 1 6.306372 -0.306372
47 O 1 6.286488 -0.286488
48 O 1 6.219453 -0.219453
49 O 1 6.299021 -0.299021
50 O 1 6.271679 -0.271679
51 O 1 6.249160 -0.249160
52 O 1 6.293626 -0.293626
53 O 1 6.298568 -0.298568
54 O 1 6.276082 -0.276082
55 O 1 6.299278 -0.299278
56 O 1 6.253257 -0.253257
57 O 1 6.273272 -0.273272
58 O 1 6.279316 -0.279316
59 O 1 6.300988 -0.300988
60 O 1 6.315648 -0.315648
61 O 1 6.324776 -0.324776
62 O 1 6.346807 -0.346807
63 O 1 6.273983 -0.273983
64 O 1 6.275313 -0.275313
65 O 1 6.258026 -0.258026
66 O 1 6.286428 -0.286428
67 O 1 6.259404 -0.259404
68 O 1 6.295387 -0.295387
69 O 1 6.364447 -0.364447
70 O 1 6.299854 -0.299854
71 O 1 6.305348 -0.305348
72 O 1 6.301219 -0.301219
73 O 1 6.275839 -0.275839
74 O 1 6.256591 -0.256591
75 O 1 6.297484 -0.297484
76 O 1 6.288523 -0.288523
77 O 1 6.302346 -0.302346
78 O 1 6.296976 -0.296976
79 O 1 6.276064 -0.276064
80 O 1 6.323288 -0.323288
81 O 1 6.207083 -0.207083
82 O 1 6.274116 -0.274116
83 O 1 6.292114 -0.292114
84 O 1 6.297340 -0.297340
85 O 1 6.285611 -0.285611
86 O 1 6.302122 -0.302122
87 O 1 6.273826 -0.273826
88 O 1 6.255062 -0.255062
89 O 1 6.239081 -0.239081
90 O 1 6.260359 -0.260359
91 O 1 6.277037 -0.277037
92 O 1 6.287225 -0.287225
93 O 1 6.247848 -0.247848
94 O 1 6.337923 -0.337923
95 O 1 6.267501 -0.267501
96 O 1 6.273909 -0.273909
97 O 1 6.286682 -0.286682
98 O 1 6.274647 -0.274647
99 O 1 6.274256 -0.274256
100 O 1 6.263250 -0.263250
101 O 1 6.258161 -0.258161
102 O 1 6.296651 -0.296651
103 O 1 6.273975 -0.273975
104 O 1 6.287113 -0.287113
105 O 1 6.284768 -0.284768
106 O 1 6.298523 -0.298523
107 O 1 6.251679 -0.251679
108 O 1 6.330356 -0.330356
109 O 1 6.273955 -0.273955
110 O 1 6.263329 -0.263329
111 O 1 6.230060 -0.230060
112 O 1 6.276325 -0.276325
113 O 1 6.240855 -0.240855
114 O 1 6.289724 -0.289724
115 O 1 6.359833 -0.359833
116 O 1 6.291559 -0.291559
117 O 1 6.263445 -0.263445
118 O 1 6.279882 -0.279882
119 O 1 6.260286 -0.260286
120 O 1 6.275218 -0.275218
121 O 1 6.323000 -0.323000
122 O 1 6.259117 -0.259117
123 O 1 6.322282 -0.322282
124 O 1 6.301711 -0.301711
125 O 1 6.249066 -0.249066
126 O 1 6.297512 -0.297512
127 O 1 6.300884 -0.300884
128 O 1 6.256247 -0.256247
129 O 1 6.269086 -0.269086
130 O 1 6.261585 -0.261585
131 O 1 6.256383 -0.256383
132 O 1 6.260816 -0.260816
133 O 1 6.260854 -0.260854
134 O 1 6.301235 -0.301235
135 O 1 6.289591 -0.289591
136 O 1 6.316058 -0.316058
137 O 1 6.259371 -0.259371
138 O 1 6.265308 -0.265308
139 O 1 6.262300 -0.262300
140 O 1 6.289405 -0.289405
141 O 1 6.335158 -0.335158
142 O 1 6.254236 -0.254236
143 O 1 6.259693 -0.259693
144 O 1 6.311906 -0.311906
145 O 1 6.287630 -0.287630
146 O 1 6.343795 -0.343795
147 O 1 6.349744 -0.349744
148 O 1 6.278846 -0.278846
149 O 1 6.274701 -0.274701
150 O 1 6.246182 -0.246182
151 O 1 6.340767 -0.340767
152 O 1 6.258463 -0.258463
153 O 1 6.318077 -0.318077
154 O 1 6.305927 -0.305927
155 O 1 6.243542 -0.243542
156 O 1 6.330292 -0.330292
157 O 1 6.287355 -0.287355
158 O 1 6.330364 -0.330364
159 O 1 6.350308 -0.350308
160 O 1 6.311080 -0.311080
161 O 1 6.263800 -0.263800
162 O 1 6.294351 -0.294351
163 O 1 6.266877 -0.266877
164 O 1 6.232148 -0.232148
165 O 1 6.275010 -0.275010
166 O 1 6.336563 -0.336563
167 O 1 6.274910 -0.274910
168 O 1 6.273034 -0.273034
169 O 1 6.262812 -0.262812
170 O 1 6.255164 -0.255164
171 O 1 6.359170 -0.359170
172 O 1 6.266900 -0.266900
173 O 1 6.309356 -0.309356
174 O 1 6.323218 -0.323218
175 O 1 6.273071 -0.273071
176 O 1 6.309644 -0.309644
177 O 1 6.362054 -0.362054
178 O 1 6.272851 -0.272851
179 O 1 6.348964 -0.348964
180 O 1 6.272376 -0.272376
181 O 1 6.347265 -0.347265
182 O 1 6.267970 -0.267970
183 O 1 6.283712 -0.283712
184 O 1 6.319426 -0.319426
185 O 1 6.331564 -0.331564
186 O 1 6.240220 -0.240220
187 O 1 6.250781 -0.250781
188 O 1 6.272765 -0.272765
189 O 1 6.319529 -0.319529
190 O 1 6.250230 -0.250230
191 O 1 6.283975 -0.283975
192 O 1 6.289708 -0.289708
193 O 1 6.272774 -0.272774
194 O 1 6.285039 -0.285039
195 O 1 6.260033 -0.260033
196 O 1 6.302670 -0.302670
197 O 1 6.247104 -0.247104
198 O 1 6.258578 -0.258578
199 O 1 6.326471 -0.326471
200 O 1 6.323060 -0.323060
201 O 1 6.301188 -0.301188
202 O 1 6.269595 -0.269595
203 O 1 6.300473 -0.300473
204 O 1 6.281114 -0.281114
205 O 1 6.256883 -0.256883
206 O 1 6.277860 -0.277860
207 O 1 6.266851 -0.266851
208 O 1 6.259847 -0.259847
209 O 1 6.278688 -0.278688
210 O 1 6.270863 -0.270863
211 O 1 6.274900 -0.274900
212 O 1 6.312071 -0.312071
213 O 1 6.261118 -0.261118
214 O 1 6.261658 -0.261658
215 O 1 6.293749 -0.293749
216 O 1 6.249905 -0.249905
217 O 1 6.305302 -0.305302
218 O 1 6.311747 -0.311747
219 O 1 6.243145 -0.243145
220 O 1 6.292208 -0.292208
221 O 1 6.295349 -0.295349
222 O 1 6.294693 -0.294693
223 O 1 6.232193 -0.232193
224 O 1 6.315203 -0.315203
225 O 1 6.268871 -0.268871
226 O 1 6.286754 -0.286754
227 O 1 6.326983 -0.326983
228 O 1 6.255111 -0.255111
229 O 1 6.234184 -0.234184
230 O 1 6.248690 -0.248690
231 O 1 6.299632 -0.299632
232 O 1 6.271687 -0.271687
233 O 1 6.280745 -0.280745
234 O 1 6.310577 -0.310577
235 O 1 6.311143 -0.311143
236 O 1 6.247702 -0.247702
237 O 1 6.229823 -0.229823
238 O 1 6.310185 -0.310185
239 O 1 6.319279 -0.319279
240 O 1 6.278580 -0.278580
241 O 1 6.325152 -0.325152
242 O 1 6.287793 -0.287793
243 O 1 6.277543 -0.277543
244 O 1 6.242981 -0.242981
245 O 1 6.272010 -0.272010
246 O 1 6.302210 -0.302210
247 O 1 6.209268 -0.209268
248 O 1 6.314253 -0.314253
249 O 1 6.333794 -0.333794
250 O 1 6.301814 -0.301814
251 O 1 6.292894 -0.292894
252 O 1 6.263900 -0.263900
253 O 1 6.309288 -0.309288
254 O 1 6.250919 -0.250919
255 O 1 6.311806 -0.311806
256 O 1 6.299677 -0.299677
257 O 1 6.292632 -0.292632
258 O 1 6.297872 -0.297872
259 O 1 6.278921 -0.278921
260 O 1 6.274884 -0.274884
261 O 1 6.258697 -0.258697
262 O 1 6.274778 -0.274778
263 O 1 6.305959 -0.305959
264 O 1 6.287701 -0.287701
265 O 1 6.246685 -0.246685
266 O 1 6.284182 -0.284182
267 O 1 6.288643 -0.288643
268 O 1 6.286933 -0.286933
269 O 1 6.270238 -0.270238
270 O 1 6.273062 -0.273062
271 O 1 6.287752 -0.287752
272 O 1 6.318520 -0.318520
273 O 1 6.327780 -0.327780
274 O 1 6.262568 -0.262568
275 O 1 6.265545 -0.265545
276 O 1 6.215349 -0.215349
277 O 1 6.306110 -0.306110
278 O 1 6.318824 -0.318824
279 O 1 6.309014 -0.309014
280 O 1 6.301330 -0.301330
281 O 1 6.268804 -0.268804
282 O 1 6.266981 -0.266981
283 O 1 6.280485 -0.280485
284 O 1 6.251786 -0.251786
285 O 1 6.286653 -0.286653
286 O 1 6.259835 -0.259835
287 O 1 6.337511 -0.337511
288 O 1 6.278275 -0.278275
289 O 1 6.291831 -0.291831
290 O 1 6.328948 -0.328948
291 O 1 6.268326 -0.268326
292 O 1 6.242508 -0.242508
293 O 1 6.285034 -0.285034
294 O 1 6.304311 -0.304311
295 O 1 6.244904 -0.244904
296 O 1 6.339063 -0.339063
297 O 1 6.265675 -0.265675
298 O 1 6.326186 -0.326186
299 O 1 6.243590 -0.243590
300 O 1 6.269785 -0.269785
301 O 1 6.283168 -0.283168
302 O 1 6.248597 -0.248597
303 O 1 6.322693 -0.322693
304 O 1 6.269627 -0.269627
305 O 1 6.294120 -0.294120
306 O 1 6.255803 -0.255803
307 O 1 6.258986 -0.258986
308 O 1 6.267424 -0.267424
309 O 1 6.301732 -0.301732
310 O 1 6.248859 -0.248859
311 O 1 6.266078 -0.266078
312 O 1 6.263900 -0.263900
313 O 1 6.262278 -0.262278
314 O 1 6.317092 -0.317092
315 O 1 6.302558 -0.302558
316 O 1 6.290500 -0.290500
317 O 1 6.310504 -0.310504
318 O 1 6.314302 -0.314302
319 O 1 6.293175 -0.293175
320 O 1 6.202287 -0.202287
321 O 1 6.351119 -0.351119
322 O 1 6.276857 -0.276857
323 O 1 6.293344 -0.293344
324 O 1 6.316635 -0.316635
325 O 1 6.211094 -0.211094
326 O 1 6.265998 -0.265998
327 O 1 6.385080 -0.385080
328 O 1 6.295341 -0.295341
329 O 1 6.245078 -0.245078
330 O 1 6.299008 -0.299008
331 O 1 6.304051 -0.304051
332 O 1 6.276040 -0.276040
333 O 1 6.287594 -0.287594
334 O 1 6.270566 -0.270566
335 O 1 6.304094 -0.304094
336 O 1 6.322333 -0.322333
337 O 1 6.267613 -0.267613
338 O 1 6.277597 -0.277597
339 O 1 6.286831 -0.286831
340 O 1 6.337401 -0.337401
341 O 1 6.288855 -0.288855
342 O 1 6.227647 -0.227647
343 O 1 6.280650 -0.280650
344 O 1 6.295687 -0.295687
345 O 1 6.307918 -0.307918
346 O 1 6.286225 -0.286225
347 O 1 6.248254 -0.248254
348 O 1 6.264161 -0.264161
349 O 1 6.291977 -0.291977
350 O 1 6.284408 -0.284408
351 O 1 6.287124 -0.287124
352 O 1 6.300418 -0.300418
353 O 1 6.279352 -0.279352
354 O 1 6.254253 -0.254253
355 O 1 6.237462 -0.237462
356 O 1 6.281195 -0.281195
357 O 1 6.324221 -0.324221
358 O 1 6.270228 -0.270228
359 O 1 6.286758 -0.286758
360 O 1 6.331840 -0.331840
361 O 1 6.218427 -0.218427
362 O 1 6.235143 -0.235143
363 O 1 6.295066 -0.295066
364 O 1 6.296527 -0.296527
365 O 1 6.288139 -0.288139
366 O 1 6.353230 -0.353230
367 O 1 6.316900 -0.316900
368 O 1 6.268670 -0.268670
369 O 1 6.243347 -0.243347
370 O 1 6.292877 -0.292877
371 O 1 6.250013 -0.250013
372 O 1 6.286643 -0.286643
373 O 1 6.257588 -0.257588
374 O 1 6.294335 -0.294335
375 O 1 6.320948 -0.320948
376 O 1 6.258424 -0.258424
377 O 1 6.292534 -0.292534
378 O 1 6.286337 -0.286337
379 O 1 6.271969 -0.271969
380 O 1 6.303609 -0.303609
381 O 1 6.267306 -0.267306
382 O 1 6.277286 -0.277286
383 O 1 6.278148 -0.278148
384 O 1 6.268085 -0.268085
385 O 1 6.228476 -0.228476
386 O 1 6.331708 -0.331708
387 O 1 6.287556 -0.287556
388 O 1 6.248384 -0.248384
389 O 1 6.255011 -0.255011
390 O 1 6.317139 -0.317139
391 O 1 6.313963 -0.313963
392 O 1 6.307458 -0.307458
393 O 1 6.298510 -0.298510
394 O 1 6.287472 -0.287472
395 O 1 6.337087 -0.337087
396 O 1 6.217189 -0.217189
397 O 1 6.265280 -0.265280
398 O 1 6.307540 -0.307540
399 O 1 6.279272 -0.279272
400 O 1 6.305220 -0.305220
401 O 1 6.279336 -0.279336
402 O 1 6.290313 -0.290313
403 O 1 6.255243 -0.255243
404 O 1 6.236637 -0.236637
405 O 1 6.290307 -0.290307
406 O 1 6.314693 -0.314693
407 O 1 6.300114 -0.300114
408 O 1 6.326979 -0.326979
409 O 1 6.269319 -0.269319
410 O 1 6.257910 -0.257910
411 O 1 6.310148 -0.310148
412 O 1 6.261117 -0.261117
413 O 1 6.275862 -0.275862
414 O 1 6.287823 -0.287823
415 O 1 6.261742 -0.261742
416 O 1 6.300301 -0.300301
417 O 1 6.292554 -0.292554
418 O 1 6.299966 -0.299966
419 O 1 6.247754 -0.247754
420 O 1 6.314024 -0.314024
421 O 1 6.307016 -0.307016
422 O 1 6.270045 -0.270045
423 O 1 6.259026 -0.259026
424 O 1 6.274475 -0.274475
425 O 1 6.264739 -0.264739
426 O 1 6.250038 -0.250038
427 O 1 6.289221 -0.289221
428 O 1 6.286623 -0.286623
429 O 1 6.317595 -0.317595
430 O 1 6.335885 -0.335885
431 O 1 6.290946 -0.290946
432 O 1 6.248867 -0.248867
433 O 1 6.238103 -0.238103
434 O 1 6.307519 -0.307519
435 O 1 6.306072 -0.306072
436 O 1 6.215211 -0.215211
437 O 1 6.294067 -0.294067
438 O 1 6.246586 -0.246586
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992 H 2 0.850223 0.149777
993 H 2 0.850572 0.149428
994 H 2 0.862263 0.137737
995 H 2 0.841456 0.158544
996 H 2 0.878196 0.121804
997 H 2 0.869410 0.130590
998 H 2 0.861260 0.138740
999 H 2 0.884813 0.115187
1000 H 2 0.865387 0.134613
1001 H 2 0.872787 0.127213
1002 H 2 0.868417 0.131583
1003 H 2 0.861734 0.138266
1004 H 2 0.861010 0.138990
1005 H 2 0.885804 0.114196
1006 H 2 0.876268 0.123732
1007 H 2 0.854774 0.145226
1008 H 2 0.843484 0.156516
1009 H 2 0.862696 0.137304
1010 H 2 0.867187 0.132813
1011 H 2 0.846744 0.153256
1012 H 2 0.874824 0.125176
1013 H 2 0.834105 0.165895
1014 H 2 0.851573 0.148427
1015 H 2 0.873223 0.126777
1016 H 2 0.870477 0.129523
1017 H 2 0.847519 0.152481
1018 H 2 0.851299 0.148701
1019 H 2 0.889685 0.110315
1020 H 2 0.870042 0.129958
1021 H 2 0.845322 0.154678
1022 H 2 0.864334 0.135666
1023 H 2 0.842977 0.157023
1024 H 2 0.854412 0.145588
1025 H 2 0.844365 0.155635
1026 H 2 0.864742 0.135258
1027 H 2 0.851225 0.148775
1028 H 2 0.853863 0.146137
1029 H 2 0.854832 0.145168
1030 H 2 0.873236 0.126764
1031 H 2 0.847225 0.152775
1032 H 2 0.861412 0.138588
1033 H 2 0.865268 0.134732
1034 H 2 0.852851 0.147149
1035 H 2 0.872684 0.127316
1036 H 2 0.849973 0.150027
1037 H 2 0.845731 0.154269
1038 H 2 0.862005 0.137995
1039 H 2 0.884268 0.115732
1040 H 2 0.826370 0.173630
1041 H 2 0.863433 0.136567
1042 H 2 0.866691 0.133309
1043 H 2 0.850787 0.149213
1044 H 2 0.829331 0.170669
1045 H 2 0.852976 0.147024
1046 H 2 0.896984 0.103016
1047 H 2 0.865397 0.134603
1048 H 2 0.875285 0.124715
1049 H 2 0.872405 0.127595
1050 H 2 0.859981 0.140019
1051 H 2 0.851834 0.148166
1052 H 2 0.888558 0.111442
1053 H 2 0.850462 0.149538
1054 H 2 0.855247 0.144753
1055 H 2 0.836792 0.163208
1056 H 2 0.823272 0.176728
1057 H 2 0.833156 0.166844
1058 H 2 0.815822 0.184178
1059 H 2 0.871407 0.128593
1060 H 2 0.868596 0.131404
1061 H 2 0.857327 0.142673
1062 H 2 0.867500 0.132500
1063 H 2 0.861995 0.138005
1064 H 2 0.881658 0.118342
1065 H 2 0.848339 0.151661
1066 H 2 0.876323 0.123677
1067 H 2 0.845875 0.154125
1068 H 2 0.851593 0.148407
1069 H 2 0.870156 0.129844
1070 H 2 0.855506 0.144494
1071 H 2 0.857225 0.142775
1072 H 2 0.865854 0.134146
1073 H 2 0.839498 0.160502
1074 H 2 0.854458 0.145542
1075 H 2 0.865886 0.134114
1076 H 2 0.854278 0.145722
1077 H 2 0.843929 0.156071
1078 H 2 0.887354 0.112646
1079 H 2 0.867694 0.132306
1080 H 2 0.887784 0.112216
1081 H 2 0.851316 0.148684
1082 H 2 0.860704 0.139296
1083 H 2 0.880898 0.119102
1084 H 2 0.872551 0.127449
1085 H 2 0.857655 0.142345
1086 H 2 0.852644 0.147356
1087 H 2 0.860047 0.139953
1088 H 2 0.841494 0.158506
1089 H 2 0.860118 0.139882
1090 H 2 0.875887 0.124113
1091 H 2 0.829205 0.170795
1092 H 2 0.858711 0.141289
1093 H 2 0.880268 0.119732
1094 H 2 0.855352 0.144648
1095 H 2 0.888741 0.111259
1096 H 2 0.872413 0.127587
1097 H 2 0.843507 0.156493
1098 H 2 0.867780 0.132220
1099 H 2 0.873163 0.126837
1100 H 2 0.843977 0.156023
1101 H 2 0.876552 0.123448
1102 H 2 0.862839 0.137161
1103 H 2 0.834072 0.165928
1104 H 2 0.864425 0.135575
1105 H 2 0.876148 0.123852
1106 H 2 0.865353 0.134647
1107 H 2 0.828870 0.171130
1108 H 2 0.853701 0.146299
1109 H 2 0.870350 0.129650
1110 H 2 0.855431 0.144569
1111 H 2 0.834573 0.165427
1112 H 2 0.863424 0.136576
1113 H 2 0.879801 0.120199
1114 H 2 0.830400 0.169600
1115 H 2 0.872904 0.127096
1116 H 2 0.872931 0.127069
1117 H 2 0.840821 0.159179
1118 H 2 0.843596 0.156404
1119 H 2 0.879427 0.120573
1120 H 2 0.876458 0.123542
1121 H 2 0.845137 0.154863
1122 H 2 0.853231 0.146769
1123 H 2 0.846740 0.153260
1124 H 2 0.860396 0.139604
1125 H 2 0.860644 0.139356
1126 H 2 0.863686 0.136314
1127 H 2 0.869261 0.130739
1128 H 2 0.837951 0.162049
1129 H 2 0.847998 0.152002
1130 H 2 0.864221 0.135779
1131 H 2 0.849706 0.150294
1132 H 2 0.859887 0.140113
1133 H 2 0.847667 0.152333
1134 H 2 0.876799 0.123201
1135 H 2 0.851539 0.148461
1136 H 2 0.876253 0.123747
1137 H 2 0.861260 0.138740
1138 H 2 0.879211 0.120789
1139 H 2 0.855104 0.144896
1140 H 2 0.853060 0.146940
1141 H 2 0.861290 0.138710
1142 H 2 0.848142 0.151858
1143 H 2 0.863008 0.136992
1144 H 2 0.874031 0.125969
1145 H 2 0.832399 0.167601
1146 H 2 0.857439 0.142561
1147 H 2 0.859896 0.140104
1148 H 2 0.839799 0.160201
1149 H 2 0.864760 0.135240
1150 H 2 0.841843 0.158157
1151 H 2 0.822860 0.177140
1152 H 2 0.878756 0.121244
1153 H 2 0.844277 0.155723
1154 H 2 0.852194 0.147806
1155 H 2 0.861596 0.138404
1156 H 2 0.852410 0.147590
1157 H 2 0.857244 0.142756
1158 H 2 0.846227 0.153773
1159 H 2 0.846579 0.153421
1160 H 2 0.865730 0.134270
1161 H 2 0.874767 0.125233
1162 H 2 0.892974 0.107026
1163 H 2 0.858364 0.141636
1164 H 2 0.840943 0.159057
1165 H 2 0.854242 0.145758
1166 H 2 0.822704 0.177296
1167 H 2 0.867974 0.132026
1168 H 2 0.863545 0.136455
1169 H 2 0.851908 0.148092
1170 H 2 0.885253 0.114747
1171 H 2 0.882278 0.117722
1172 H 2 0.841920 0.158080
1173 H 2 0.838122 0.161878
1174 H 2 0.868667 0.131333
1175 H 2 0.877758 0.122242
1176 H 2 0.866209 0.133791
1177 H 2 0.858613 0.141387
1178 H 2 0.855610 0.144390
1179 H 2 0.840977 0.159023
1180 H 2 0.852721 0.147279
1181 H 2 0.861128 0.138872
1182 H 2 0.838034 0.161966
1183 H 2 0.848523 0.151477
1184 H 2 0.851598 0.148402
1185 H 2 0.842119 0.157881
1186 H 2 0.842549 0.157451
1187 H 2 0.865964 0.134036
1188 H 2 0.858904 0.141096
1189 H 2 0.854494 0.145506
1190 H 2 0.823541 0.176459
1191 H 2 0.865382 0.134618
1192 H 2 0.857925 0.142075
1193 H 2 0.847758 0.152242
1194 H 2 0.857005 0.142995
1195 H 2 0.878053 0.121947
1196 H 2 0.874932 0.125068
1197 H 2 0.871128 0.128872
1198 H 2 0.859376 0.140624
1199 H 2 0.842380 0.157620
1200 H 2 0.853081 0.146919
1201 H 2 0.860565 0.139435
1202 H 2 0.825360 0.174640
1203 H 2 0.849205 0.150795
1204 H 2 0.864039 0.135961
1205 H 2 0.873013 0.126987
1206 H 2 0.867415 0.132585
1207 H 2 0.868627 0.131373
1208 H 2 0.847069 0.152931
1209 H 2 0.865588 0.134412
1210 H 2 0.850458 0.149542
1211 H 2 0.841535 0.158465
1212 H 2 0.855799 0.144201
1213 H 2 0.856327 0.143673
1214 H 2 0.835032 0.164968
1215 H 2 0.842258 0.157742
1216 H 2 0.843178 0.156822
1217 H 2 0.858492 0.141508
1218 H 2 0.846743 0.153257
1219 H 2 0.887755 0.112245
1220 H 2 0.863546 0.136454
1221 H 2 0.890419 0.109581
1222 H 2 0.884531 0.115469
1223 H 2 0.854048 0.145952
1224 H 2 0.868691 0.131309
1225 H 2 0.869603 0.130397
1226 H 2 0.833906 0.166094
1227 H 2 0.874025 0.125975
1228 H 2 0.847113 0.152887
1229 H 2 0.834696 0.165304
1230 H 2 0.864623 0.135377
1231 H 2 0.862875 0.137125
1232 H 2 0.848791 0.151209
1233 H 2 0.867991 0.132009
1234 H 2 0.877502 0.122498
1235 H 2 0.863926 0.136074
1236 H 2 0.881183 0.118817
1237 H 2 0.831184 0.168816
1238 H 2 0.857421 0.142579
1239 H 2 0.856409 0.143591
1240 H 2 0.858133 0.141867
1241 H 2 0.862896 0.137104
1242 H 2 0.846158 0.153842
1243 H 2 0.815640 0.184360
1244 H 2 0.836416 0.163584
1245 H 2 0.853059 0.146941
1246 H 2 0.850292 0.149708
1247 H 2 0.855914 0.144086
1248 H 2 0.838393 0.161607
1249 H 2 0.872681 0.127319
1250 H 2 0.873981 0.126019
1251 H 2 0.863749 0.136251
1252 H 2 0.855523 0.144477
1253 H 2 0.854762 0.145238
1254 H 2 0.850896 0.149104
1255 H 2 0.828081 0.171919
1256 H 2 0.863117 0.136883
1257 H 2 0.872157 0.127843
1258 H 2 0.852323 0.147677
1259 H 2 0.853852 0.146148
1260 H 2 0.840877 0.159123
1261 H 2 0.845742 0.154258
1262 H 2 0.852039 0.147961
1263 H 2 0.876228 0.123772
1264 H 2 0.884999 0.115001
1265 H 2 0.875268 0.124732
1266 H 2 0.837286 0.162714
1267 H 2 0.854196 0.145804
1268 H 2 0.870138 0.129862
1269 H 2 0.895527 0.104473
1270 H 2 0.857695 0.142305
1271 H 2 0.843743 0.156257
1272 H 2 0.838617 0.161383
1273 H 2 0.845424 0.154576
1274 H 2 0.857960 0.142040
1275 H 2 0.850691 0.149309
1276 H 2 0.850475 0.149525
1277 H 2 0.867226 0.132774
1278 H 2 0.871784 0.128216
1279 H 2 0.838542 0.161458
1280 H 2 0.864377 0.135623
1281 H 2 0.872364 0.127636
1282 H 2 0.837761 0.162239
1283 H 2 0.850606 0.149394
1284 H 2 0.857851 0.142149
1285 H 2 0.870337 0.129663
1286 H 2 0.866444 0.133556
1287 H 2 0.875215 0.124785
1288 H 2 0.863978 0.136022
1289 H 2 0.861229 0.138771
1290 H 2 0.863057 0.136943
1291 H 2 0.866439 0.133561
1292 H 2 0.834947 0.165053
1293 H 2 0.846936 0.153064
1294 H 2 0.847952 0.152048
1295 H 2 0.843265 0.156735
1296 H 2 0.854453 0.145547
1297 H 2 0.862030 0.137970
1298 H 2 0.859198 0.140802
1299 H 2 0.858212 0.141788
1300 H 2 0.861389 0.138611
1301 H 2 0.835933 0.164067
1302 H 2 0.847658 0.152342
1303 H 2 0.881798 0.118202
1304 H 2 0.885178 0.114822
1305 H 2 0.874960 0.125040
1306 H 2 0.882321 0.117679
1307 H 2 0.860769 0.139231
1308 H 2 0.838062 0.161938
1309 H 2 0.862670 0.137330
1310 H 2 0.847772 0.152228
1311 H 2 0.861063 0.138937
1312 H 2 0.843192 0.156808
1313 H 2 0.834399 0.165601
1314 H 2 0.862384 0.137616
1315 H 2 0.860205 0.139795
1316 H 2 0.794913 0.205087
1317 H 2 0.870424 0.129576
1318 H 2 0.866472 0.133528
1319 H 2 0.847973 0.152027
1320 H 2 0.861162 0.138838
1321 H 2 0.864437 0.135563
1322 H 2 0.871233 0.128767
1323 H 2 0.836823 0.163177
1324 H 2 0.844686 0.155314
1325 H 2 0.858333 0.141667
1326 H 2 0.861162 0.138838
1327 H 2 0.856364 0.143636
1328 H 2 0.867493 0.132507
1329 H 2 0.860019 0.139981
1330 H 2 0.833677 0.166323
1331 H 2 0.852331 0.147669
1332 H 2 0.872415 0.127585
1333 H 2 0.867592 0.132408
1334 H 2 0.855143 0.144857
1335 H 2 0.848885 0.151115
1336 H 2 0.829300 0.170700
1337 H 2 0.852988 0.147012
1338 H 2 0.878725 0.121275
1339 H 2 0.862354 0.137646
1340 H 2 0.866372 0.133628
1341 H 2 0.877937 0.122063
1342 H 2 0.858777 0.141223
1343 H 2 0.838997 0.161003
1344 H 2 0.803222 0.196778
1345 H 2 0.837186 0.162814
1346 H 2 0.849026 0.150974
1347 H 2 0.839576 0.160424
1348 H 2 0.826993 0.173007
1349 H 2 0.857011 0.142989
1350 H 2 0.865552 0.134448
1351 H 2 0.861690 0.138310
1352 H 2 0.861903 0.138097
1353 H 2 0.821110 0.178890
1354 H 2 0.866562 0.133438
1355 H 2 0.861861 0.138139
1356 H 2 0.864563 0.135437
1357 H 2 0.867085 0.132915
1358 H 2 0.862240 0.137760
1359 H 2 0.873616 0.126384
1360 H 2 0.859709 0.140291
1361 H 2 0.881302 0.118698
1362 H 2 0.865874 0.134126
1363 H 2 0.856735 0.143265
1364 H 2 0.869725 0.130275
1365 H 2 0.876389 0.123611
1366 H 2 0.849870 0.150130
1367 H 2 0.894038 0.105962
1368 H 2 0.864290 0.135710
1369 H 2 0.855407 0.144593
1370 H 2 0.860541 0.139459
1371 H 2 0.822569 0.177431
1372 H 2 0.786793 0.213207
1373 H 2 0.851619 0.148381
1374 H 2 0.854025 0.145975
1375 H 2 0.849214 0.150786
1376 H 2 0.873027 0.126973
1377 H 2 0.886408 0.113592
1378 H 2 0.884315 0.115685
1379 H 2 0.863961 0.136039
1380 H 2 0.831978 0.168022
1381 H 2 0.855854 0.144146
1382 H 2 0.860118 0.139882
1383 H 2 0.886909 0.113091
1384 H 2 0.859268 0.140732
1385 H 2 0.833570 0.166430
1386 H 2 0.866405 0.133595
1387 H 2 0.848106 0.151894
1388 H 2 0.880015 0.119985
1389 H 2 0.846028 0.153972
1390 H 2 0.838330 0.161670
1391 H 2 0.867829 0.132171
1392 H 2 0.856520 0.143480
1393 H 2 0.840833 0.159167
1394 H 2 0.834815 0.165185
1395 H 2 0.885293 0.114707
1396 H 2 0.864303 0.135697
1397 H 2 0.841423 0.158577
1398 H 2 0.862202 0.137798
1399 H 2 0.870308 0.129692
1400 H 2 0.857334 0.142666
1401 H 2 0.831371 0.168629
1402 H 2 0.838427 0.161573
1403 H 2 0.900705 0.099295
1404 H 2 0.828881 0.171119
1405 H 2 0.854276 0.145724
1406 H 2 0.889243 0.110757
1407 H 2 0.842126 0.157874
1408 H 2 0.840960 0.159040
1409 H 2 0.858144 0.141856
1410 H 2 0.854004 0.145996
1411 H 2 0.857410 0.142590
1412 H 2 0.836210 0.163790
1413 H 2 0.861839 0.138161
1414 H 2 0.843332 0.156668
1415 H 2 0.853890 0.146110
1416 H 2 0.863216 0.136784
1417 H 2 0.861656 0.138344
1418 H 2 0.843860 0.156140
1419 H 2 0.869987 0.130013
1420 H 2 0.841335 0.158665
1421 H 2 0.853585 0.146415
1422 H 2 0.831398 0.168602
1423 H 2 0.876952 0.123048
1424 H 2 0.816181 0.183819
1425 H 2 0.879385 0.120615
1426 H 2 0.852565 0.147435
1427 H 2 0.865050 0.134950
1428 H 2 0.873674 0.126326
1429 H 2 0.852549 0.147451
1430 H 2 0.868660 0.131340
1431 H 2 0.865094 0.134906
1432 H 2 0.853510 0.146490
1433 H 2 0.871164 0.128836
1434 H 2 0.858607 0.141393
1435 H 2 0.858123 0.141877
1436 H 2 0.873153 0.126847
1437 H 2 0.834964 0.165036
1438 H 2 0.826355 0.173645
1439 H 2 0.873658 0.126342
1440 H 2 0.868157 0.131843
1441 H 2 0.891733 0.108267
1442 H 2 0.845749 0.154251
1443 H 2 0.872128 0.127872
1444 H 2 0.836716 0.163284
1445 H 2 0.831469 0.168531
1446 H 2 0.884292 0.115708
1447 H 2 0.820235 0.179765
1448 H 2 0.883945 0.116055
1449 H 2 0.849029 0.150971
1450 H 2 0.843635 0.156365
1451 H 2 0.845864 0.154136
1452 H 2 0.863532 0.136468
1453 H 2 0.854228 0.145772
1454 H 2 0.850426 0.149574
1455 H 2 0.894121 0.105879
1456 H 2 0.856568 0.143432
1457 H 2 0.872364 0.127636
1458 H 2 0.832263 0.167737
1459 H 2 0.852378 0.147622
1460 H 2 0.856385 0.143615
1461 H 2 0.859244 0.140756
1462 H 2 0.872743 0.127257
1463 H 2 0.882886 0.117114
1464 H 2 0.848073 0.151927
1465 H 2 0.861738 0.138262
1466 H 2 0.863031 0.136969
1467 H 2 0.838727 0.161273
1468 H 2 0.865606 0.134394
1469 H 2 0.859214 0.140786
1470 H 2 0.859575 0.140425
1471 H 2 0.850236 0.149764
1472 H 2 0.879205 0.120795
1473 H 2 0.863744 0.136256
1474 H 2 0.866275 0.133725
1475 H 2 0.837106 0.162894
1476 H 2 0.882688 0.117312
1477 H 2 0.882562 0.117438
1478 H 2 0.873051 0.126949
1479 H 2 0.864915 0.135085
1480 H 2 0.851436 0.148564
1481 H 2 0.826127 0.173873
1482 H 2 0.839736 0.160264
1483 H 2 0.864701 0.135299
1484 H 2 0.878622 0.121378
1485 H 2 0.865682 0.134318
1486 H 2 0.856027 0.143973
1487 H 2 0.874864 0.125136
1488 H 2 0.880412 0.119588
1489 H 2 0.853620 0.146380
1490 H 2 0.872106 0.127894
1491 H 2 0.849734 0.150266
1492 H 2 0.854049 0.145951
1493 H 2 0.871005 0.128995
1494 H 2 0.878658 0.121342
1495 H 2 0.846553 0.153447
1496 H 2 0.844827 0.155173
1497 H 2 0.849237 0.150763
1498 H 2 0.858800 0.141200
1499 H 2 0.864160 0.135840
1500 H 2 0.838299 0.161701
1501 H 2 0.831837 0.168163
1502 H 2 0.866798 0.133202
1503 H 2 0.837515 0.162485
1504 H 2 0.850963 0.149037
1505 H 2 0.879648 0.120352
1506 H 2 0.842752 0.157248
1507 H 2 0.878913 0.121087
1508 H 2 0.844803 0.155197
1509 H 2 0.865982 0.134018
1510 H 2 0.853627 0.146373
1511 H 2 0.874452 0.125548
1512 H 2 0.848725 0.151275
1513 H 2 0.854369 0.145631
1514 H 2 0.876392 0.123608
1515 H 2 0.884584 0.115416
1516 H 2 0.867154 0.132846
1517 H 2 0.824179 0.175821
1518 H 2 0.859191 0.140809
1519 H 2 0.864065 0.135935
1520 H 2 0.864181 0.135819
1521 H 2 0.821012 0.178988
1522 H 2 0.856576 0.143424
1523 H 2 0.835365 0.164635
1524 H 2 0.863315 0.136685
1525 H 2 0.845062 0.154938
1526 H 2 0.824671 0.175329
1527 H 2 0.840541 0.159459
1528 H 2 0.849617 0.150383
1529 H 2 0.896124 0.103876
1530 H 2 0.857914 0.142086
1531 H 2 0.865064 0.134936
1532 H 2 0.867877 0.132123
1533 H 2 0.849266 0.150734
1534 H 2 0.860615 0.139385
1535 H 2 0.870932 0.129068
1536 H 2 0.873960 0.126040
# Total charge 4096.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 6.000 7.150 -1.150
2 O 1 6.000 7.177 -1.177
3 O 1 6.000 7.164 -1.164
4 O 1 6.000 7.174 -1.174
5 O 1 6.000 7.147 -1.147
6 O 1 6.000 7.161 -1.161
7 O 1 6.000 7.155 -1.155
8 O 1 6.000 7.152 -1.152
9 O 1 6.000 7.150 -1.150
10 O 1 6.000 7.157 -1.157
11 O 1 6.000 7.163 -1.163
12 O 1 6.000 7.131 -1.131
13 O 1 6.000 7.138 -1.138
14 O 1 6.000 7.154 -1.154
15 O 1 6.000 7.195 -1.195
16 O 1 6.000 7.123 -1.123
17 O 1 6.000 7.144 -1.144
18 O 1 6.000 7.134 -1.134
19 O 1 6.000 7.155 -1.155
20 O 1 6.000 7.164 -1.164
21 O 1 6.000 7.148 -1.148
22 O 1 6.000 7.137 -1.137
23 O 1 6.000 7.136 -1.136
24 O 1 6.000 7.160 -1.160
25 O 1 6.000 7.166 -1.166
26 O 1 6.000 7.166 -1.166
27 O 1 6.000 7.161 -1.161
28 O 1 6.000 7.164 -1.164
29 O 1 6.000 7.162 -1.162
30 O 1 6.000 7.134 -1.134
31 O 1 6.000 7.155 -1.155
32 O 1 6.000 7.169 -1.169
33 O 1 6.000 7.153 -1.153
34 O 1 6.000 7.138 -1.138
35 O 1 6.000 7.169 -1.169
36 O 1 6.000 7.159 -1.159
37 O 1 6.000 7.156 -1.156
38 O 1 6.000 7.160 -1.160
39 O 1 6.000 7.133 -1.133
40 O 1 6.000 7.142 -1.142
41 O 1 6.000 7.180 -1.180
42 O 1 6.000 7.158 -1.158
43 O 1 6.000 7.145 -1.145
44 O 1 6.000 7.146 -1.146
45 O 1 6.000 7.150 -1.150
46 O 1 6.000 7.164 -1.164
47 O 1 6.000 7.150 -1.150
48 O 1 6.000 7.125 -1.125
49 O 1 6.000 7.161 -1.161
50 O 1 6.000 7.150 -1.150
51 O 1 6.000 7.142 -1.142
52 O 1 6.000 7.136 -1.136
53 O 1 6.000 7.161 -1.161
54 O 1 6.000 7.176 -1.176
55 O 1 6.000 7.165 -1.165
56 O 1 6.000 7.126 -1.126
57 O 1 6.000 7.153 -1.153
58 O 1 6.000 7.148 -1.148
59 O 1 6.000 7.166 -1.166
60 O 1 6.000 7.176 -1.176
61 O 1 6.000 7.177 -1.177
62 O 1 6.000 7.184 -1.184
63 O 1 6.000 7.154 -1.154
64 O 1 6.000 7.152 -1.152
65 O 1 6.000 7.134 -1.134
66 O 1 6.000 7.148 -1.148
67 O 1 6.000 7.156 -1.156
68 O 1 6.000 7.149 -1.149
69 O 1 6.000 7.191 -1.191
70 O 1 6.000 7.145 -1.145
71 O 1 6.000 7.176 -1.176
72 O 1 6.000 7.168 -1.168
73 O 1 6.000 7.153 -1.153
74 O 1 6.000 7.149 -1.149
75 O 1 6.000 7.160 -1.160
76 O 1 6.000 7.155 -1.155
77 O 1 6.000 7.159 -1.159
78 O 1 6.000 7.173 -1.173
79 O 1 6.000 7.143 -1.143
80 O 1 6.000 7.164 -1.164
81 O 1 6.000 7.130 -1.130
82 O 1 6.000 7.172 -1.172
83 O 1 6.000 7.166 -1.166
84 O 1 6.000 7.161 -1.161
85 O 1 6.000 7.161 -1.161
86 O 1 6.000 7.151 -1.151
87 O 1 6.000 7.159 -1.159
88 O 1 6.000 7.163 -1.163
89 O 1 6.000 7.142 -1.142
90 O 1 6.000 7.133 -1.133
91 O 1 6.000 7.159 -1.159
92 O 1 6.000 7.156 -1.156
93 O 1 6.000 7.122 -1.122
94 O 1 6.000 7.145 -1.145
95 O 1 6.000 7.135 -1.135
96 O 1 6.000 7.144 -1.144
97 O 1 6.000 7.156 -1.156
98 O 1 6.000 7.132 -1.132
99 O 1 6.000 7.171 -1.171
100 O 1 6.000 7.130 -1.130
101 O 1 6.000 7.138 -1.138
102 O 1 6.000 7.178 -1.178
103 O 1 6.000 7.132 -1.132
104 O 1 6.000 7.175 -1.175
105 O 1 6.000 7.170 -1.170
106 O 1 6.000 7.159 -1.159
107 O 1 6.000 7.145 -1.145
108 O 1 6.000 7.178 -1.178
109 O 1 6.000 7.167 -1.167
110 O 1 6.000 7.157 -1.157
111 O 1 6.000 7.158 -1.158
112 O 1 6.000 7.153 -1.153
113 O 1 6.000 7.146 -1.146
114 O 1 6.000 7.166 -1.166
115 O 1 6.000 7.161 -1.161
116 O 1 6.000 7.151 -1.151
117 O 1 6.000 7.162 -1.162
118 O 1 6.000 7.145 -1.145
119 O 1 6.000 7.156 -1.156
120 O 1 6.000 7.178 -1.178
121 O 1 6.000 7.172 -1.172
122 O 1 6.000 7.126 -1.126
123 O 1 6.000 7.162 -1.162
124 O 1 6.000 7.167 -1.167
125 O 1 6.000 7.147 -1.147
126 O 1 6.000 7.156 -1.156
127 O 1 6.000 7.160 -1.160
128 O 1 6.000 7.130 -1.130
129 O 1 6.000 7.158 -1.158
130 O 1 6.000 7.150 -1.150
131 O 1 6.000 7.148 -1.148
132 O 1 6.000 7.163 -1.163
133 O 1 6.000 7.153 -1.153
134 O 1 6.000 7.164 -1.164
135 O 1 6.000 7.155 -1.155
136 O 1 6.000 7.177 -1.177
137 O 1 6.000 7.146 -1.146
138 O 1 6.000 7.149 -1.149
139 O 1 6.000 7.150 -1.150
140 O 1 6.000 7.153 -1.153
141 O 1 6.000 7.167 -1.167
142 O 1 6.000 7.154 -1.154
143 O 1 6.000 7.151 -1.151
144 O 1 6.000 7.156 -1.156
145 O 1 6.000 7.142 -1.142
146 O 1 6.000 7.187 -1.187
147 O 1 6.000 7.170 -1.170
148 O 1 6.000 7.139 -1.139
149 O 1 6.000 7.147 -1.147
150 O 1 6.000 7.139 -1.139
151 O 1 6.000 7.187 -1.187
152 O 1 6.000 7.152 -1.152
153 O 1 6.000 7.156 -1.156
154 O 1 6.000 7.169 -1.169
155 O 1 6.000 7.142 -1.142
156 O 1 6.000 7.191 -1.191
157 O 1 6.000 7.142 -1.142
158 O 1 6.000 7.180 -1.180
159 O 1 6.000 7.171 -1.171
160 O 1 6.000 7.162 -1.162
161 O 1 6.000 7.132 -1.132
162 O 1 6.000 7.147 -1.147
163 O 1 6.000 7.139 -1.139
164 O 1 6.000 7.142 -1.142
165 O 1 6.000 7.149 -1.149
166 O 1 6.000 7.183 -1.183
167 O 1 6.000 7.161 -1.161
168 O 1 6.000 7.129 -1.129
169 O 1 6.000 7.148 -1.148
170 O 1 6.000 7.153 -1.153
171 O 1 6.000 7.187 -1.187
172 O 1 6.000 7.150 -1.150
173 O 1 6.000 7.165 -1.165
174 O 1 6.000 7.177 -1.177
175 O 1 6.000 7.165 -1.165
176 O 1 6.000 7.205 -1.205
177 O 1 6.000 7.185 -1.185
178 O 1 6.000 7.136 -1.136
179 O 1 6.000 7.187 -1.187
180 O 1 6.000 7.144 -1.144
181 O 1 6.000 7.179 -1.179
182 O 1 6.000 7.146 -1.146
183 O 1 6.000 7.159 -1.159
184 O 1 6.000 7.169 -1.169
185 O 1 6.000 7.149 -1.149
186 O 1 6.000 7.139 -1.139
187 O 1 6.000 7.143 -1.143
188 O 1 6.000 7.155 -1.155
189 O 1 6.000 7.179 -1.179
190 O 1 6.000 7.143 -1.143
191 O 1 6.000 7.150 -1.150
192 O 1 6.000 7.141 -1.141
193 O 1 6.000 7.158 -1.158
194 O 1 6.000 7.156 -1.156
195 O 1 6.000 7.148 -1.148
196 O 1 6.000 7.172 -1.172
197 O 1 6.000 7.133 -1.133
198 O 1 6.000 7.140 -1.140
199 O 1 6.000 7.178 -1.178
200 O 1 6.000 7.176 -1.176
201 O 1 6.000 7.176 -1.176
202 O 1 6.000 7.131 -1.131
203 O 1 6.000 7.168 -1.168
204 O 1 6.000 7.150 -1.150
205 O 1 6.000 7.158 -1.158
206 O 1 6.000 7.144 -1.144
207 O 1 6.000 7.150 -1.150
208 O 1 6.000 7.148 -1.148
209 O 1 6.000 7.146 -1.146
210 O 1 6.000 7.145 -1.145
211 O 1 6.000 7.135 -1.135
212 O 1 6.000 7.175 -1.175
213 O 1 6.000 7.132 -1.132
214 O 1 6.000 7.166 -1.166
215 O 1 6.000 7.165 -1.165
216 O 1 6.000 7.129 -1.129
217 O 1 6.000 7.142 -1.142
218 O 1 6.000 7.152 -1.152
219 O 1 6.000 7.138 -1.138
220 O 1 6.000 7.155 -1.155
221 O 1 6.000 7.163 -1.163
222 O 1 6.000 7.163 -1.163
223 O 1 6.000 7.113 -1.113
224 O 1 6.000 7.160 -1.160
225 O 1 6.000 7.152 -1.152
226 O 1 6.000 7.154 -1.154
227 O 1 6.000 7.177 -1.177
228 O 1 6.000 7.139 -1.139
229 O 1 6.000 7.120 -1.120
230 O 1 6.000 7.127 -1.127
231 O 1 6.000 7.154 -1.154
232 O 1 6.000 7.136 -1.136
233 O 1 6.000 7.163 -1.163
234 O 1 6.000 7.154 -1.154
235 O 1 6.000 7.169 -1.169
236 O 1 6.000 7.154 -1.154
237 O 1 6.000 7.143 -1.143
238 O 1 6.000 7.174 -1.174
239 O 1 6.000 7.169 -1.169
240 O 1 6.000 7.161 -1.161
241 O 1 6.000 7.174 -1.174
242 O 1 6.000 7.156 -1.156
243 O 1 6.000 7.149 -1.149
244 O 1 6.000 7.136 -1.136
245 O 1 6.000 7.146 -1.146
246 O 1 6.000 7.177 -1.177
247 O 1 6.000 7.125 -1.125
248 O 1 6.000 7.159 -1.159
249 O 1 6.000 7.187 -1.187
250 O 1 6.000 7.174 -1.174
251 O 1 6.000 7.142 -1.142
252 O 1 6.000 7.138 -1.138
253 O 1 6.000 7.169 -1.169
254 O 1 6.000 7.144 -1.144
255 O 1 6.000 7.172 -1.172
256 O 1 6.000 7.169 -1.169
257 O 1 6.000 7.152 -1.152
258 O 1 6.000 7.166 -1.166
259 O 1 6.000 7.147 -1.147
260 O 1 6.000 7.131 -1.131
261 O 1 6.000 7.146 -1.146
262 O 1 6.000 7.149 -1.149
263 O 1 6.000 7.169 -1.169
264 O 1 6.000 7.179 -1.179
265 O 1 6.000 7.145 -1.145
266 O 1 6.000 7.170 -1.170
267 O 1 6.000 7.174 -1.174
268 O 1 6.000 7.169 -1.169
269 O 1 6.000 7.157 -1.157
270 O 1 6.000 7.145 -1.145
271 O 1 6.000 7.157 -1.157
272 O 1 6.000 7.175 -1.175
273 O 1 6.000 7.174 -1.174
274 O 1 6.000 7.137 -1.137
275 O 1 6.000 7.150 -1.150
276 O 1 6.000 7.125 -1.125
277 O 1 6.000 7.161 -1.161
278 O 1 6.000 7.160 -1.160
279 O 1 6.000 7.146 -1.146
280 O 1 6.000 7.158 -1.158
281 O 1 6.000 7.159 -1.159
282 O 1 6.000 7.158 -1.158
283 O 1 6.000 7.141 -1.141
284 O 1 6.000 7.131 -1.131
285 O 1 6.000 7.160 -1.160
286 O 1 6.000 7.148 -1.148
287 O 1 6.000 7.179 -1.179
288 O 1 6.000 7.155 -1.155
289 O 1 6.000 7.155 -1.155
290 O 1 6.000 7.185 -1.185
291 O 1 6.000 7.141 -1.141
292 O 1 6.000 7.117 -1.117
293 O 1 6.000 7.144 -1.144
294 O 1 6.000 7.183 -1.183
295 O 1 6.000 7.141 -1.141
296 O 1 6.000 7.188 -1.188
297 O 1 6.000 7.137 -1.137
298 O 1 6.000 7.161 -1.161
299 O 1 6.000 7.124 -1.124
300 O 1 6.000 7.165 -1.165
301 O 1 6.000 7.167 -1.167
302 O 1 6.000 7.131 -1.131
303 O 1 6.000 7.174 -1.174
304 O 1 6.000 7.137 -1.137
305 O 1 6.000 7.161 -1.161
306 O 1 6.000 7.141 -1.141
307 O 1 6.000 7.155 -1.155
308 O 1 6.000 7.144 -1.144
309 O 1 6.000 7.157 -1.157
310 O 1 6.000 7.128 -1.128
311 O 1 6.000 7.138 -1.138
312 O 1 6.000 7.141 -1.141
313 O 1 6.000 7.154 -1.154
314 O 1 6.000 7.164 -1.164
315 O 1 6.000 7.161 -1.161
316 O 1 6.000 7.174 -1.174
317 O 1 6.000 7.165 -1.165
318 O 1 6.000 7.161 -1.161
319 O 1 6.000 7.160 -1.160
320 O 1 6.000 7.130 -1.130
321 O 1 6.000 7.195 -1.195
322 O 1 6.000 7.158 -1.158
323 O 1 6.000 7.173 -1.173
324 O 1 6.000 7.143 -1.143
325 O 1 6.000 7.129 -1.129
326 O 1 6.000 7.164 -1.164
327 O 1 6.000 7.197 -1.197
328 O 1 6.000 7.150 -1.150
329 O 1 6.000 7.136 -1.136
330 O 1 6.000 7.162 -1.162
331 O 1 6.000 7.145 -1.145
332 O 1 6.000 7.150 -1.150
333 O 1 6.000 7.169 -1.169
334 O 1 6.000 7.161 -1.161
335 O 1 6.000 7.145 -1.145
336 O 1 6.000 7.165 -1.165
337 O 1 6.000 7.168 -1.168
338 O 1 6.000 7.156 -1.156
339 O 1 6.000 7.159 -1.159
340 O 1 6.000 7.161 -1.161
341 O 1 6.000 7.125 -1.125
342 O 1 6.000 7.143 -1.143
343 O 1 6.000 7.148 -1.148
344 O 1 6.000 7.149 -1.149
345 O 1 6.000 7.160 -1.160
346 O 1 6.000 7.148 -1.148
347 O 1 6.000 7.155 -1.155
348 O 1 6.000 7.144 -1.144
349 O 1 6.000 7.169 -1.169
350 O 1 6.000 7.160 -1.160
351 O 1 6.000 7.153 -1.153
352 O 1 6.000 7.167 -1.167
353 O 1 6.000 7.151 -1.151
354 O 1 6.000 7.130 -1.130
355 O 1 6.000 7.126 -1.126
356 O 1 6.000 7.150 -1.150
357 O 1 6.000 7.154 -1.154
358 O 1 6.000 7.133 -1.133
359 O 1 6.000 7.155 -1.155
360 O 1 6.000 7.174 -1.174
361 O 1 6.000 7.134 -1.134
362 O 1 6.000 7.154 -1.154
363 O 1 6.000 7.164 -1.164
364 O 1 6.000 7.169 -1.169
365 O 1 6.000 7.156 -1.156
366 O 1 6.000 7.170 -1.170
367 O 1 6.000 7.180 -1.180
368 O 1 6.000 7.163 -1.163
369 O 1 6.000 7.121 -1.121
370 O 1 6.000 7.124 -1.124
371 O 1 6.000 7.127 -1.127
372 O 1 6.000 7.159 -1.159
373 O 1 6.000 7.145 -1.145
374 O 1 6.000 7.156 -1.156
375 O 1 6.000 7.174 -1.174
376 O 1 6.000 7.135 -1.135
377 O 1 6.000 7.147 -1.147
378 O 1 6.000 7.155 -1.155
379 O 1 6.000 7.127 -1.127
380 O 1 6.000 7.177 -1.177
381 O 1 6.000 7.152 -1.152
382 O 1 6.000 7.169 -1.169
383 O 1 6.000 7.117 -1.117
384 O 1 6.000 7.153 -1.153
385 O 1 6.000 7.146 -1.146
386 O 1 6.000 7.167 -1.167
387 O 1 6.000 7.138 -1.138
388 O 1 6.000 7.127 -1.127
389 O 1 6.000 7.149 -1.149
390 O 1 6.000 7.178 -1.178
391 O 1 6.000 7.191 -1.191
392 O 1 6.000 7.161 -1.161
393 O 1 6.000 7.152 -1.152
394 O 1 6.000 7.153 -1.153
395 O 1 6.000 7.164 -1.164
396 O 1 6.000 7.106 -1.106
397 O 1 6.000 7.152 -1.152
398 O 1 6.000 7.159 -1.159
399 O 1 6.000 7.149 -1.149
400 O 1 6.000 7.184 -1.184
401 O 1 6.000 7.152 -1.152
402 O 1 6.000 7.166 -1.166
403 O 1 6.000 7.141 -1.141
404 O 1 6.000 7.131 -1.131
405 O 1 6.000 7.158 -1.158
406 O 1 6.000 7.166 -1.166
407 O 1 6.000 7.162 -1.162
408 O 1 6.000 7.162 -1.162
409 O 1 6.000 7.140 -1.140
410 O 1 6.000 7.135 -1.135
411 O 1 6.000 7.169 -1.169
412 O 1 6.000 7.139 -1.139
413 O 1 6.000 7.115 -1.115
414 O 1 6.000 7.169 -1.169
415 O 1 6.000 7.127 -1.127
416 O 1 6.000 7.182 -1.182
417 O 1 6.000 7.154 -1.154
418 O 1 6.000 7.176 -1.176
419 O 1 6.000 7.146 -1.146
420 O 1 6.000 7.166 -1.166
421 O 1 6.000 7.180 -1.180
422 O 1 6.000 7.150 -1.150
423 O 1 6.000 7.132 -1.132
424 O 1 6.000 7.152 -1.152
425 O 1 6.000 7.117 -1.117
426 O 1 6.000 7.156 -1.156
427 O 1 6.000 7.165 -1.165
428 O 1 6.000 7.152 -1.152
429 O 1 6.000 7.169 -1.169
430 O 1 6.000 7.156 -1.156
431 O 1 6.000 7.147 -1.147
432 O 1 6.000 7.156 -1.156
433 O 1 6.000 7.139 -1.139
434 O 1 6.000 7.187 -1.187
435 O 1 6.000 7.166 -1.166
436 O 1 6.000 7.141 -1.141
437 O 1 6.000 7.148 -1.148
438 O 1 6.000 7.146 -1.146
439 O 1 6.000 7.184 -1.184
440 O 1 6.000 7.160 -1.160
441 O 1 6.000 7.157 -1.157
442 O 1 6.000 7.140 -1.140
443 O 1 6.000 7.171 -1.171
444 O 1 6.000 7.143 -1.143
445 O 1 6.000 7.156 -1.156
446 O 1 6.000 7.126 -1.126
447 O 1 6.000 7.139 -1.139
448 O 1 6.000 7.183 -1.183
449 O 1 6.000 7.181 -1.181
450 O 1 6.000 7.155 -1.155
451 O 1 6.000 7.171 -1.171
452 O 1 6.000 7.134 -1.134
453 O 1 6.000 7.160 -1.160
454 O 1 6.000 7.144 -1.144
455 O 1 6.000 7.148 -1.148
456 O 1 6.000 7.177 -1.177
457 O 1 6.000 7.160 -1.160
458 O 1 6.000 7.171 -1.171
459 O 1 6.000 7.149 -1.149
460 O 1 6.000 7.157 -1.157
461 O 1 6.000 7.149 -1.149
462 O 1 6.000 7.159 -1.159
463 O 1 6.000 7.197 -1.197
464 O 1 6.000 7.144 -1.144
465 O 1 6.000 7.149 -1.149
466 O 1 6.000 7.162 -1.162
467 O 1 6.000 7.154 -1.154
468 O 1 6.000 7.168 -1.168
469 O 1 6.000 7.157 -1.157
470 O 1 6.000 7.176 -1.176
471 O 1 6.000 7.183 -1.183
472 O 1 6.000 7.151 -1.151
473 O 1 6.000 7.140 -1.140
474 O 1 6.000 7.156 -1.156
475 O 1 6.000 7.150 -1.150
476 O 1 6.000 7.140 -1.140
477 O 1 6.000 7.164 -1.164
478 O 1 6.000 7.170 -1.170
479 O 1 6.000 7.165 -1.165
480 O 1 6.000 7.153 -1.153
481 O 1 6.000 7.152 -1.152
482 O 1 6.000 7.139 -1.139
483 O 1 6.000 7.151 -1.151
484 O 1 6.000 7.160 -1.160
485 O 1 6.000 7.185 -1.185
486 O 1 6.000 7.144 -1.144
487 O 1 6.000 7.138 -1.138
488 O 1 6.000 7.137 -1.137
489 O 1 6.000 7.130 -1.130
490 O 1 6.000 7.175 -1.175
491 O 1 6.000 7.127 -1.127
492 O 1 6.000 7.169 -1.169
493 O 1 6.000 7.161 -1.161
494 O 1 6.000 7.153 -1.153
495 O 1 6.000 7.173 -1.173
496 O 1 6.000 7.163 -1.163
497 O 1 6.000 7.164 -1.164
498 O 1 6.000 7.145 -1.145
499 O 1 6.000 7.161 -1.161
500 O 1 6.000 7.160 -1.160
501 O 1 6.000 7.157 -1.157
502 O 1 6.000 7.155 -1.155
503 O 1 6.000 7.182 -1.182
504 O 1 6.000 7.154 -1.154
505 O 1 6.000 7.152 -1.152
506 O 1 6.000 7.177 -1.177
507 O 1 6.000 7.160 -1.160
508 O 1 6.000 7.176 -1.176
509 O 1 6.000 7.131 -1.131
510 O 1 6.000 7.153 -1.153
511 O 1 6.000 7.158 -1.158
512 O 1 6.000 7.138 -1.138
513 H 2 1.000 0.411 0.589
514 H 2 1.000 0.427 0.573
515 H 2 1.000 0.422 0.578
516 H 2 1.000 0.401 0.599
517 H 2 1.000 0.424 0.576
518 H 2 1.000 0.416 0.584
519 H 2 1.000 0.420 0.580
520 H 2 1.000 0.407 0.593
521 H 2 1.000 0.412 0.588
522 H 2 1.000 0.441 0.559
523 H 2 1.000 0.432 0.568
524 H 2 1.000 0.423 0.577
525 H 2 1.000 0.414 0.586
526 H 2 1.000 0.409 0.591
527 H 2 1.000 0.421 0.579
528 H 2 1.000 0.426 0.574
529 H 2 1.000 0.427 0.573
530 H 2 1.000 0.418 0.582
531 H 2 1.000 0.434 0.566
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1088 H 2 1.000 0.420 0.580
1089 H 2 1.000 0.410 0.590
1090 H 2 1.000 0.432 0.568
1091 H 2 1.000 0.399 0.601
1092 H 2 1.000 0.428 0.572
1093 H 2 1.000 0.431 0.569
1094 H 2 1.000 0.427 0.573
1095 H 2 1.000 0.431 0.569
1096 H 2 1.000 0.440 0.560
1097 H 2 1.000 0.417 0.583
1098 H 2 1.000 0.430 0.570
1099 H 2 1.000 0.438 0.562
1100 H 2 1.000 0.403 0.597
1101 H 2 1.000 0.435 0.565
1102 H 2 1.000 0.428 0.572
1103 H 2 1.000 0.405 0.595
1104 H 2 1.000 0.419 0.581
1105 H 2 1.000 0.437 0.563
1106 H 2 1.000 0.412 0.588
1107 H 2 1.000 0.410 0.590
1108 H 2 1.000 0.421 0.579
1109 H 2 1.000 0.435 0.565
1110 H 2 1.000 0.433 0.567
1111 H 2 1.000 0.422 0.578
1112 H 2 1.000 0.421 0.579
1113 H 2 1.000 0.438 0.562
1114 H 2 1.000 0.404 0.596
1115 H 2 1.000 0.425 0.575
1116 H 2 1.000 0.428 0.572
1117 H 2 1.000 0.406 0.594
1118 H 2 1.000 0.425 0.575
1119 H 2 1.000 0.426 0.574
1120 H 2 1.000 0.433 0.567
1121 H 2 1.000 0.418 0.582
1122 H 2 1.000 0.420 0.580
1123 H 2 1.000 0.413 0.587
1124 H 2 1.000 0.427 0.573
1125 H 2 1.000 0.427 0.573
1126 H 2 1.000 0.412 0.588
1127 H 2 1.000 0.436 0.564
1128 H 2 1.000 0.415 0.585
1129 H 2 1.000 0.416 0.584
1130 H 2 1.000 0.422 0.578
1131 H 2 1.000 0.428 0.572
1132 H 2 1.000 0.438 0.562
1133 H 2 1.000 0.424 0.576
1134 H 2 1.000 0.433 0.567
1135 H 2 1.000 0.411 0.589
1136 H 2 1.000 0.438 0.562
1137 H 2 1.000 0.415 0.585
1138 H 2 1.000 0.439 0.561
1139 H 2 1.000 0.417 0.583
1140 H 2 1.000 0.425 0.575
1141 H 2 1.000 0.418 0.582
1142 H 2 1.000 0.429 0.571
1143 H 2 1.000 0.433 0.567
1144 H 2 1.000 0.413 0.587
1145 H 2 1.000 0.409 0.591
1146 H 2 1.000 0.424 0.576
1147 H 2 1.000 0.434 0.566
1148 H 2 1.000 0.414 0.586
1149 H 2 1.000 0.421 0.579
1150 H 2 1.000 0.425 0.575
1151 H 2 1.000 0.401 0.599
1152 H 2 1.000 0.436 0.564
1153 H 2 1.000 0.407 0.593
1154 H 2 1.000 0.414 0.586
1155 H 2 1.000 0.434 0.566
1156 H 2 1.000 0.418 0.582
1157 H 2 1.000 0.429 0.571
1158 H 2 1.000 0.413 0.587
1159 H 2 1.000 0.425 0.575
1160 H 2 1.000 0.423 0.577
1161 H 2 1.000 0.432 0.568
1162 H 2 1.000 0.437 0.563
1163 H 2 1.000 0.429 0.571
1164 H 2 1.000 0.421 0.579
1165 H 2 1.000 0.427 0.573
1166 H 2 1.000 0.390 0.610
1167 H 2 1.000 0.422 0.578
1168 H 2 1.000 0.421 0.579
1169 H 2 1.000 0.425 0.575
1170 H 2 1.000 0.445 0.555
1171 H 2 1.000 0.424 0.576
1172 H 2 1.000 0.421 0.579
1173 H 2 1.000 0.416 0.584
1174 H 2 1.000 0.431 0.569
1175 H 2 1.000 0.431 0.569
1176 H 2 1.000 0.422 0.578
1177 H 2 1.000 0.428 0.572
1178 H 2 1.000 0.415 0.585
1179 H 2 1.000 0.424 0.576
1180 H 2 1.000 0.424 0.576
1181 H 2 1.000 0.419 0.581
1182 H 2 1.000 0.412 0.588
1183 H 2 1.000 0.415 0.585
1184 H 2 1.000 0.423 0.577
1185 H 2 1.000 0.422 0.578
1186 H 2 1.000 0.417 0.583
1187 H 2 1.000 0.425 0.575
1188 H 2 1.000 0.416 0.584
1189 H 2 1.000 0.419 0.581
1190 H 2 1.000 0.419 0.581
1191 H 2 1.000 0.426 0.574
1192 H 2 1.000 0.410 0.590
1193 H 2 1.000 0.431 0.569
1194 H 2 1.000 0.431 0.569
1195 H 2 1.000 0.423 0.577
1196 H 2 1.000 0.435 0.565
1197 H 2 1.000 0.432 0.568
1198 H 2 1.000 0.423 0.577
1199 H 2 1.000 0.418 0.582
1200 H 2 1.000 0.431 0.569
1201 H 2 1.000 0.434 0.566
1202 H 2 1.000 0.409 0.591
1203 H 2 1.000 0.416 0.584
1204 H 2 1.000 0.434 0.566
1205 H 2 1.000 0.421 0.579
1206 H 2 1.000 0.436 0.564
1207 H 2 1.000 0.436 0.564
1208 H 2 1.000 0.420 0.580
1209 H 2 1.000 0.420 0.580
1210 H 2 1.000 0.412 0.588
1211 H 2 1.000 0.420 0.580
1212 H 2 1.000 0.419 0.581
1213 H 2 1.000 0.424 0.576
1214 H 2 1.000 0.419 0.581
1215 H 2 1.000 0.413 0.587
1216 H 2 1.000 0.422 0.578
1217 H 2 1.000 0.425 0.575
1218 H 2 1.000 0.411 0.589
1219 H 2 1.000 0.436 0.564
1220 H 2 1.000 0.428 0.572
1221 H 2 1.000 0.429 0.571
1222 H 2 1.000 0.442 0.558
1223 H 2 1.000 0.422 0.578
1224 H 2 1.000 0.425 0.575
1225 H 2 1.000 0.427 0.573
1226 H 2 1.000 0.416 0.584
1227 H 2 1.000 0.437 0.563
1228 H 2 1.000 0.422 0.578
1229 H 2 1.000 0.418 0.582
1230 H 2 1.000 0.423 0.577
1231 H 2 1.000 0.428 0.572
1232 H 2 1.000 0.406 0.594
1233 H 2 1.000 0.434 0.566
1234 H 2 1.000 0.441 0.559
1235 H 2 1.000 0.417 0.583
1236 H 2 1.000 0.442 0.558
1237 H 2 1.000 0.406 0.594
1238 H 2 1.000 0.433 0.567
1239 H 2 1.000 0.416 0.584
1240 H 2 1.000 0.425 0.575
1241 H 2 1.000 0.424 0.576
1242 H 2 1.000 0.420 0.580
1243 H 2 1.000 0.398 0.602
1244 H 2 1.000 0.427 0.573
1245 H 2 1.000 0.422 0.578
1246 H 2 1.000 0.420 0.580
1247 H 2 1.000 0.428 0.572
1248 H 2 1.000 0.413 0.587
1249 H 2 1.000 0.433 0.567
1250 H 2 1.000 0.437 0.563
1251 H 2 1.000 0.428 0.572
1252 H 2 1.000 0.428 0.572
1253 H 2 1.000 0.429 0.571
1254 H 2 1.000 0.419 0.581
1255 H 2 1.000 0.416 0.584
1256 H 2 1.000 0.433 0.567
1257 H 2 1.000 0.431 0.569
1258 H 2 1.000 0.429 0.571
1259 H 2 1.000 0.419 0.581
1260 H 2 1.000 0.412 0.588
1261 H 2 1.000 0.414 0.586
1262 H 2 1.000 0.415 0.585
1263 H 2 1.000 0.441 0.559
1264 H 2 1.000 0.431 0.569
1265 H 2 1.000 0.443 0.557
1266 H 2 1.000 0.410 0.590
1267 H 2 1.000 0.426 0.574
1268 H 2 1.000 0.423 0.577
1269 H 2 1.000 0.439 0.561
1270 H 2 1.000 0.424 0.576
1271 H 2 1.000 0.427 0.573
1272 H 2 1.000 0.405 0.595
1273 H 2 1.000 0.424 0.576
1274 H 2 1.000 0.435 0.565
1275 H 2 1.000 0.425 0.575
1276 H 2 1.000 0.416 0.584
1277 H 2 1.000 0.432 0.568
1278 H 2 1.000 0.433 0.567
1279 H 2 1.000 0.424 0.576
1280 H 2 1.000 0.422 0.578
1281 H 2 1.000 0.432 0.568
1282 H 2 1.000 0.416 0.584
1283 H 2 1.000 0.414 0.586
1284 H 2 1.000 0.408 0.592
1285 H 2 1.000 0.431 0.569
1286 H 2 1.000 0.428 0.572
1287 H 2 1.000 0.434 0.566
1288 H 2 1.000 0.412 0.588
1289 H 2 1.000 0.424 0.576
1290 H 2 1.000 0.429 0.571
1291 H 2 1.000 0.433 0.567
1292 H 2 1.000 0.405 0.595
1293 H 2 1.000 0.407 0.593
1294 H 2 1.000 0.418 0.582
1295 H 2 1.000 0.420 0.580
1296 H 2 1.000 0.418 0.582
1297 H 2 1.000 0.420 0.580
1298 H 2 1.000 0.417 0.583
1299 H 2 1.000 0.423 0.577
1300 H 2 1.000 0.425 0.575
1301 H 2 1.000 0.412 0.588
1302 H 2 1.000 0.413 0.587
1303 H 2 1.000 0.444 0.556
1304 H 2 1.000 0.437 0.563
1305 H 2 1.000 0.427 0.573
1306 H 2 1.000 0.430 0.570
1307 H 2 1.000 0.431 0.569
1308 H 2 1.000 0.412 0.588
1309 H 2 1.000 0.424 0.576
1310 H 2 1.000 0.418 0.582
1311 H 2 1.000 0.419 0.581
1312 H 2 1.000 0.421 0.579
1313 H 2 1.000 0.419 0.581
1314 H 2 1.000 0.423 0.577
1315 H 2 1.000 0.422 0.578
1316 H 2 1.000 0.409 0.591
1317 H 2 1.000 0.422 0.578
1318 H 2 1.000 0.430 0.570
1319 H 2 1.000 0.422 0.578
1320 H 2 1.000 0.434 0.566
1321 H 2 1.000 0.432 0.568
1322 H 2 1.000 0.420 0.580
1323 H 2 1.000 0.415 0.585
1324 H 2 1.000 0.417 0.583
1325 H 2 1.000 0.419 0.581
1326 H 2 1.000 0.416 0.584
1327 H 2 1.000 0.414 0.586
1328 H 2 1.000 0.421 0.579
1329 H 2 1.000 0.430 0.570
1330 H 2 1.000 0.419 0.581
1331 H 2 1.000 0.427 0.573
1332 H 2 1.000 0.427 0.573
1333 H 2 1.000 0.430 0.570
1334 H 2 1.000 0.410 0.590
1335 H 2 1.000 0.427 0.573
1336 H 2 1.000 0.425 0.575
1337 H 2 1.000 0.429 0.571
1338 H 2 1.000 0.434 0.566
1339 H 2 1.000 0.437 0.563
1340 H 2 1.000 0.415 0.585
1341 H 2 1.000 0.438 0.562
1342 H 2 1.000 0.426 0.574
1343 H 2 1.000 0.410 0.590
1344 H 2 1.000 0.409 0.591
1345 H 2 1.000 0.419 0.581
1346 H 2 1.000 0.424 0.576
1347 H 2 1.000 0.420 0.580
1348 H 2 1.000 0.404 0.596
1349 H 2 1.000 0.431 0.569
1350 H 2 1.000 0.425 0.575
1351 H 2 1.000 0.415 0.585
1352 H 2 1.000 0.433 0.567
1353 H 2 1.000 0.393 0.607
1354 H 2 1.000 0.433 0.567
1355 H 2 1.000 0.419 0.581
1356 H 2 1.000 0.432 0.568
1357 H 2 1.000 0.426 0.574
1358 H 2 1.000 0.436 0.564
1359 H 2 1.000 0.442 0.558
1360 H 2 1.000 0.420 0.580
1361 H 2 1.000 0.442 0.558
1362 H 2 1.000 0.433 0.567
1363 H 2 1.000 0.413 0.587
1364 H 2 1.000 0.435 0.565
1365 H 2 1.000 0.418 0.582
1366 H 2 1.000 0.419 0.581
1367 H 2 1.000 0.446 0.554
1368 H 2 1.000 0.403 0.597
1369 H 2 1.000 0.415 0.585
1370 H 2 1.000 0.431 0.569
1371 H 2 1.000 0.423 0.577
1372 H 2 1.000 0.395 0.605
1373 H 2 1.000 0.419 0.581
1374 H 2 1.000 0.427 0.573
1375 H 2 1.000 0.424 0.576
1376 H 2 1.000 0.421 0.579
1377 H 2 1.000 0.432 0.568
1378 H 2 1.000 0.427 0.573
1379 H 2 1.000 0.431 0.569
1380 H 2 1.000 0.398 0.602
1381 H 2 1.000 0.413 0.587
1382 H 2 1.000 0.432 0.568
1383 H 2 1.000 0.446 0.554
1384 H 2 1.000 0.429 0.571
1385 H 2 1.000 0.415 0.585
1386 H 2 1.000 0.438 0.562
1387 H 2 1.000 0.416 0.584
1388 H 2 1.000 0.442 0.558
1389 H 2 1.000 0.414 0.586
1390 H 2 1.000 0.419 0.581
1391 H 2 1.000 0.431 0.569
1392 H 2 1.000 0.419 0.581
1393 H 2 1.000 0.418 0.582
1394 H 2 1.000 0.416 0.584
1395 H 2 1.000 0.442 0.558
1396 H 2 1.000 0.417 0.583
1397 H 2 1.000 0.410 0.590
1398 H 2 1.000 0.422 0.578
1399 H 2 1.000 0.431 0.569
1400 H 2 1.000 0.430 0.570
1401 H 2 1.000 0.404 0.596
1402 H 2 1.000 0.425 0.575
1403 H 2 1.000 0.442 0.558
1404 H 2 1.000 0.407 0.593
1405 H 2 1.000 0.415 0.585
1406 H 2 1.000 0.436 0.564
1407 H 2 1.000 0.415 0.585
1408 H 2 1.000 0.419 0.581
1409 H 2 1.000 0.418 0.582
1410 H 2 1.000 0.412 0.588
1411 H 2 1.000 0.430 0.570
1412 H 2 1.000 0.421 0.579
1413 H 2 1.000 0.423 0.577
1414 H 2 1.000 0.404 0.596
1415 H 2 1.000 0.428 0.572
1416 H 2 1.000 0.430 0.570
1417 H 2 1.000 0.417 0.583
1418 H 2 1.000 0.414 0.586
1419 H 2 1.000 0.437 0.563
1420 H 2 1.000 0.424 0.576
1421 H 2 1.000 0.428 0.572
1422 H 2 1.000 0.408 0.592
1423 H 2 1.000 0.446 0.554
1424 H 2 1.000 0.387 0.613
1425 H 2 1.000 0.438 0.562
1426 H 2 1.000 0.408 0.592
1427 H 2 1.000 0.399 0.601
1428 H 2 1.000 0.441 0.559
1429 H 2 1.000 0.420 0.580
1430 H 2 1.000 0.438 0.562
1431 H 2 1.000 0.419 0.581
1432 H 2 1.000 0.417 0.583
1433 H 2 1.000 0.421 0.579
1434 H 2 1.000 0.430 0.570
1435 H 2 1.000 0.419 0.581
1436 H 2 1.000 0.415 0.585
1437 H 2 1.000 0.409 0.591
1438 H 2 1.000 0.400 0.600
1439 H 2 1.000 0.437 0.563
1440 H 2 1.000 0.424 0.576
1441 H 2 1.000 0.437 0.563
1442 H 2 1.000 0.421 0.579
1443 H 2 1.000 0.435 0.565
1444 H 2 1.000 0.405 0.595
1445 H 2 1.000 0.417 0.583
1446 H 2 1.000 0.431 0.569
1447 H 2 1.000 0.402 0.598
1448 H 2 1.000 0.427 0.573
1449 H 2 1.000 0.421 0.579
1450 H 2 1.000 0.413 0.587
1451 H 2 1.000 0.414 0.586
1452 H 2 1.000 0.415 0.585
1453 H 2 1.000 0.407 0.593
1454 H 2 1.000 0.405 0.595
1455 H 2 1.000 0.436 0.564
1456 H 2 1.000 0.413 0.587
1457 H 2 1.000 0.438 0.562
1458 H 2 1.000 0.417 0.583
1459 H 2 1.000 0.426 0.574
1460 H 2 1.000 0.413 0.587
1461 H 2 1.000 0.418 0.582
1462 H 2 1.000 0.426 0.574
1463 H 2 1.000 0.437 0.563
1464 H 2 1.000 0.417 0.583
1465 H 2 1.000 0.425 0.575
1466 H 2 1.000 0.412 0.588
1467 H 2 1.000 0.396 0.604
1468 H 2 1.000 0.439 0.561
1469 H 2 1.000 0.418 0.582
1470 H 2 1.000 0.423 0.577
1471 H 2 1.000 0.422 0.578
1472 H 2 1.000 0.428 0.572
1473 H 2 1.000 0.426 0.574
1474 H 2 1.000 0.414 0.586
1475 H 2 1.000 0.415 0.585
1476 H 2 1.000 0.440 0.560
1477 H 2 1.000 0.432 0.568
1478 H 2 1.000 0.428 0.572
1479 H 2 1.000 0.431 0.569
1480 H 2 1.000 0.418 0.582
1481 H 2 1.000 0.392 0.608
1482 H 2 1.000 0.416 0.584
1483 H 2 1.000 0.426 0.574
1484 H 2 1.000 0.430 0.570
1485 H 2 1.000 0.426 0.574
1486 H 2 1.000 0.427 0.573
1487 H 2 1.000 0.427 0.573
1488 H 2 1.000 0.436 0.564
1489 H 2 1.000 0.421 0.579
1490 H 2 1.000 0.435 0.565
1491 H 2 1.000 0.410 0.590
1492 H 2 1.000 0.416 0.584
1493 H 2 1.000 0.431 0.569
1494 H 2 1.000 0.444 0.556
1495 H 2 1.000 0.425 0.575
1496 H 2 1.000 0.416 0.584
1497 H 2 1.000 0.423 0.577
1498 H 2 1.000 0.420 0.580
1499 H 2 1.000 0.435 0.565
1500 H 2 1.000 0.419 0.581
1501 H 2 1.000 0.401 0.599
1502 H 2 1.000 0.427 0.573
1503 H 2 1.000 0.414 0.586
1504 H 2 1.000 0.419 0.581
1505 H 2 1.000 0.438 0.562
1506 H 2 1.000 0.410 0.590
1507 H 2 1.000 0.433 0.567
1508 H 2 1.000 0.413 0.587
1509 H 2 1.000 0.435 0.565
1510 H 2 1.000 0.411 0.589
1511 H 2 1.000 0.420 0.580
1512 H 2 1.000 0.427 0.573
1513 H 2 1.000 0.421 0.579
1514 H 2 1.000 0.419 0.581
1515 H 2 1.000 0.431 0.569
1516 H 2 1.000 0.422 0.578
1517 H 2 1.000 0.397 0.603
1518 H 2 1.000 0.433 0.567
1519 H 2 1.000 0.427 0.573
1520 H 2 1.000 0.417 0.583
1521 H 2 1.000 0.416 0.584
1522 H 2 1.000 0.427 0.573
1523 H 2 1.000 0.406 0.594
1524 H 2 1.000 0.418 0.582
1525 H 2 1.000 0.430 0.570
1526 H 2 1.000 0.415 0.585
1527 H 2 1.000 0.420 0.580
1528 H 2 1.000 0.407 0.593
1529 H 2 1.000 0.441 0.559
1530 H 2 1.000 0.428 0.572
1531 H 2 1.000 0.419 0.581
1532 H 2 1.000 0.430 0.570
1533 H 2 1.000 0.399 0.601
1534 H 2 1.000 0.423 0.577
1535 H 2 1.000 0.437 0.563
1536 H 2 1.000 0.427 0.573
Total Charge 0.003
!-----------------------------------------------------------------------------!
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 19640979324
HFX_MEM_INFO| Number of sph. DERIV's calculated: 11901843960
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 11901843960
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 4
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8965.650797478821914
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000036898 0.0000024759 -0.0000134379
MD| ***************************************************************************
MD| Step number 391
MD| Time [fs] 195.500000
MD| Conserved quantity [hartree] -0.896358361836E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 254.518431 229.316887
MD| Energy drift per atom [K] -0.267030917640E+03 0.452860281899E+00
MD| Potential energy [hartree] -0.896565079748E+04 -0.896423921556E+04
MD| Kinetic energy [hartree] 0.223276351351E+01 0.223537542688E+01
MD| Temperature [K] 306.011333 306.369309
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 3280
Number of electrons: 4096
Number of occupied orbitals: 2048
Number of molecular orbitals: 2048
Number of orbital functions: 11776
Number of independent orbital functions: 11776
Extrapolation method: PS Nth order
Extrapolation order: 2
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.10000000 energy_gap : 0.00010000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 2991
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 10602286882
HFX_MEM_INFO| Number of sph. ERI's calculated: 16982544731
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1528970988
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 3596
HFX_MEM_INFO| Whereof max-vals [MiB]: 2250
HFX_MEM_INFO| Total compression factor ERI's RAM: 3.24
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 288
HFX_MEM_INFO| Size of buffers [MiB]: 228
HFX_MEM_INFO| Number of periodic image cells considered: 7
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 3279
1 OT DIIS 0.10E+00 136.5 0.00147594 -8965.6499197774 -8.97E+03
2 OT DIIS 0.10E+00 14.7 0.01238100 -8963.7344251430 1.92E+00
3 OT DIIS 0.10E+00 14.5 0.03921928 -8957.8045830096 5.93E+00
4 OT DIIS 0.10E+00 14.6 0.03316937 -8954.4763762475 3.33E+00
5 OT DIIS 0.10E+00 14.7 0.02820265 -8956.1979109098 -1.72E+00
6 OT DIIS 0.10E+00 14.7 0.01719733 -8958.8216543272 -2.62E+00
7 OT DIIS 0.10E+00 14.7 0.04997837 -8946.5382981081 1.23E+01
8 OT DIIS 0.10E+00 14.6 0.05072766 -8943.4303809442 3.11E+00
9 OT DIIS 0.10E+00 14.7 0.07620177 -8867.4672024127 7.60E+01
10 OT SD 0.10E+00 14.6 0.08161105 -8816.1309222229 5.13E+01
11 OT DIIS 0.10E+00 14.7 0.08352673 -8639.0000509267 1.77E+02
12 OT DIIS 0.10E+00 14.6 0.08177538 -8804.4839441266 -1.65E+02
13 OT DIIS 0.10E+00 14.7 0.07460925 -8824.4251563140 -1.99E+01
14 OT DIIS 0.10E+00 14.7 0.07880616 -8769.6412280967 5.48E+01
15 OT DIIS 0.10E+00 14.7 0.07488219 -8747.4489876125 2.22E+01
16 OT DIIS 0.10E+00 14.6 0.07266964 -8709.0735190770 3.84E+01
17 OT DIIS 0.10E+00 14.7 0.08776618 -8673.7248529263 3.53E+01
18 OT DIIS 0.10E+00 14.6 0.08189198 -8716.8141494096 -4.31E+01
19 OT DIIS 0.10E+00 14.6 0.07685164 -8693.2081755317 2.36E+01
20 OT DIIS 0.10E+00 14.6 0.08414572 -8660.8810117588 3.23E+01
21 OT DIIS 0.10E+00 14.8 0.08263625 -8672.0657938593 -1.12E+01
22 OT DIIS 0.10E+00 14.7 0.07743776 -8680.6069624121 -8.54E+00
23 OT DIIS 0.10E+00 14.7 0.08526563 -8654.9346518326 2.57E+01
24 OT DIIS 0.10E+00 14.7 0.08590829 -8629.2533509389 2.57E+01
25 OT DIIS 0.10E+00 14.7 0.08541902 -8623.6618489485 5.59E+00
26 OT DIIS 0.10E+00 14.6 0.07660746 -8600.7564885772 2.29E+01
27 OT DIIS 0.10E+00 14.7 0.08622977 -8592.8310843522 7.93E+00
28 OT DIIS 0.10E+00 14.7 0.07925497 -8650.6467410711 -5.78E+01
29 OT DIIS 0.10E+00 14.7 0.07721492 -8628.9022006499 2.17E+01
30 OT DIIS 0.10E+00 14.7 0.07444919 -8606.2862937044 2.26E+01
31 OT DIIS 0.10E+00 14.7 0.07829394 -8624.4698087888 -1.82E+01
32 OT DIIS 0.10E+00 14.7 0.07329313 -8622.7175007105 1.75E+00
33 OT DIIS 0.10E+00 14.7 0.07884763 -8603.4231848792 1.93E+01
34 OT DIIS 0.10E+00 14.7 0.08402322 -8571.4860680786 3.19E+01
35 OT DIIS 0.10E+00 14.7 0.08561312 -8552.5273130884 1.90E+01
36 OT DIIS 0.10E+00 14.7 0.08475587 -8583.3232734591 -3.08E+01
37 OT DIIS 0.10E+00 14.7 0.08160921 -8568.3256839248 1.50E+01
38 OT DIIS 0.10E+00 14.7 0.08648955 -8558.8691633720 9.46E+00
39 OT DIIS 0.10E+00 14.8 0.08461553 -8566.6843149595 -7.82E+00
40 OT DIIS 0.10E+00 14.7 0.08686784 -8541.0004949221 2.57E+01
41 OT DIIS 0.10E+00 14.7 0.08645643 -8544.4346737787 -3.43E+00
42 OT DIIS 0.10E+00 14.7 0.08531139 -8548.5006007294 -4.07E+00
43 OT DIIS 0.10E+00 14.7 0.08544539 -8537.9445633646 1.06E+01
44 OT DIIS 0.10E+00 14.6 0.08164133 -8551.3717307339 -1.34E+01
45 OT DIIS 0.10E+00 14.7 0.07875836 -8530.2733176536 2.11E+01
46 OT DIIS 0.10E+00 14.7 0.08284681 -8543.2250207579 -1.30E+01
47 OT DIIS 0.10E+00 14.7 0.08100274 -8518.5979121128 2.46E+01
48 OT DIIS 0.10E+00 14.7 0.08504543 -8494.9414749026 2.37E+01
49 OT DIIS 0.10E+00 14.7 0.07467156 -8534.9495174329 -4.00E+01
50 OT DIIS 0.10E+00 14.7 0.07769636 -8526.8836379024 8.07E+00
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: -3765.2732636528 330.7267363472
Core density on regular grids: 4095.9999999984 -0.0000000016
Total charge density on r-space grids: 330.7267363456
Total charge density g-space grids: 330.7267363456
Overlap energy of the core charge distribution: 0.00006084328737
Self energy of the core charge distribution: -22516.38666272337287
Core Hamiltonian energy: 6648.58984158640942
Hartree energy: 9472.38614875549501
Exchange-correlation energy: -1441.07178906755371
Hartree-Fock Exchange energy: -688.64675260000422
Dispersion energy: -1.75448469670136
Total energy: -8526.88363790243966
outer SCF iter = 1 RMS gradient = 0.78E-01 energy = -8526.8836379024
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.10000000 energy_gap : 0.00010000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ cp_fm_cholesky.F:104 *
*******************************************************************************
===== Routine Calling Stack =====
11 cp_fm_cholesky_decompose
10 make_full_all
9 make_preconditioner
8 prepare_preconditioner
7 init_scf_loop
6 scf_env_do_scf
5 qs_energies
4 qs_forces
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
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