TEST11 - MGO BULK CRYSTAL 0 0 0 225 4.21 2 12 0. 0. 0. 8 0.5 0.5 0.5 END 12 3 0 0 8 2. 1. 68371.875 0.0002226 9699.34009 0.0018982 2041.176786 0.0110451 529.862906 0.0500627 159.186000 0.169123 54.6848 0.367031 21.2357 0.400410 8.74604 0.14987 0 1 6 8. 1. 156.795 -0.00624 0.00772 31.0339 -0.07882 0.06427 9.6453 -0.07992 0.2104 3.7109 0.29063 0.34314 1.61164 0.57164 0.3735 0.64294 0.30664 0.23286 0 1 1 0. 1. 0.4 1. 1. 8 3 0 0 8 2. 1. 4000. 0.00144 1355.58 0.00764 248.545 0.05370 69.5339 0.16818 23.8868 0.36039 9.27593 0.38612 3.82034 0.14712 1.23514 0.07105 0 1 5 8. 1. 52.1878 -0.00873 0.00922 10.3293 -0.08979 0.07068 3.21034 -0.04079 0.20433 1.23514 0.37666 0.34958 0.536420 0.42248 0.27774 0 1 1 0. 1. 0.210000 1. 1. 99 0 END TOLINTEG 7 7 7 7 14 END 8 0 8 FMIXING 30 TOLDEE 7 PPAN END ******************************************************************************* * * * CRYSTAL03 * * Release : 1.0 * * * * * * MAIN AUTHORS * * * * V.R. SAUNDERS(1), R. DOVESI(2), C. ROETTI(2), R. ORLANDO (2,3), * * C.M. ZICOVICH-WILSON(2,4), N.M. HARRISON(1,5), K. DOLL(1,6), * * B. CIVALLERI(2), I. J. BUSH(1), Ph. D'ARCO(2,7), M. LLUNELL(2,8) * * * * * * (1) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - CLRC DARESBURY (UK) * * http://www.cse.dl.ac.uk/Activity/CRYSTAL * * (2) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * http://www.crystal.unito.it * * (3) UNIVERSITA' DEL PIEMONTE ORIENTALE - ALESSANDRIA (ITALY) * * (4) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - 'CUERNAVACA (MEXICO) * * (5) IMPERIAL COLLEGE - LONDON (UK) * * (6) TU BRAUNSCHWEIG - BRAUNSCHWEIG (GERMANY) * * (7) UNIVERSITE' PIERRE ET MARIE CURIE - PARIS (FRANCE) * * (8) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN)' * * ******************************************************************************* EEEEEEEEEE STARTING DATE 11 02 2006 TIME 15:29:12.5 TEST11 - MGO BULK CRYSTAL CALCULATION (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) CRYSTAL FAMILY : CUBIC CRYSTAL CLASS (GROTH - 1921) : CUBIC HEXAKISOCTAHEDRAL SPACE GROUP (CENTROSYMMETRIC) : F M 3 M LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL A B C ALPHA BETA GAMMA 4.21000 4.21000 4.21000 90.00000 90.00000 90.00000 NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 2 INPUT COORDINATES ATOM AT. N. COORDINATES 1 12 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 8 5.000000000000E-01 5.000000000000E-01 5.000000000000E-01 ******************************************************************************* << INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL A B C ALPHA BETA GAMMA VOLUME 2.97692 2.97692 2.97692 60.0000 60.0000 60.0000 18.65462 COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONARY UNITS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 12 MG 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 2 2 1 8 O -5.00000000000E-01 -5.00000000000E-01 -5.00000000000E-01 NUMBER OF SYMMETRY OPERATORS : 48 ******************************************************************************* * GEOMETRY MANIPULATION - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP **** 48 SYMMOPS - TRANSLATORS IN FRACTIONARY UNITS V INV ROTATION MATRICES TRANSLATOR 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 2 2 0.00 1.00 -1.00 1.00 0.00 -1.00 0.00 0.00 -1.00 0.00 0.00 0.00 3 3 -1.00 0.00 0.00 -1.00 0.00 1.00 -1.00 1.00 0.00 0.00 0.00 0.00 4 4 0.00 -1.00 1.00 0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 5 6 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 6 5 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 7 8 1.00 0.00 -1.00 0.00 0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 0.00 8 7 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 9 10 -1.00 0.00 1.00 -1.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 10 9 0.00 0.00 -1.00 0.00 1.00 -1.00 1.00 0.00 -1.00 0.00 0.00 0.00 11 12 0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 12 11 -1.00 1.00 0.00 -1.00 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 0.00 13 13 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 14 14 -1.00 0.00 1.00 0.00 -1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 15 16 0.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.00 16 15 1.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 17 17 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 18 18 0.00 0.00 -1.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 19 21 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 1.00 0.00 0.00 0.00 20 22 1.00 -1.00 0.00 1.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 21 19 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 22 20 0.00 0.00 1.00 -1.00 0.00 1.00 0.00 -1.00 1.00 0.00 0.00 0.00 23 23 1.00 0.00 0.00 1.00 -1.00 0.00 1.00 0.00 -1.00 0.00 0.00 0.00 24 24 -1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 25 25 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 26 26 0.00 -1.00 1.00 -1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 27 27 1.00 0.00 0.00 1.00 0.00 -1.00 1.00 -1.00 0.00 0.00 0.00 0.00 28 28 0.00 1.00 -1.00 0.00 1.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 29 30 0.00 -1.00 0.00 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 0.00 0.00 30 29 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 31 32 -1.00 0.00 1.00 0.00 0.00 1.00 0.00 -1.00 1.00 0.00 0.00 0.00 32 31 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00 33 34 1.00 0.00 -1.00 1.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 34 33 0.00 0.00 1.00 0.00 -1.00 1.00 -1.00 0.00 1.00 0.00 0.00 0.00 35 36 0.00 1.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 36 35 1.00 -1.00 0.00 1.00 0.00 0.00 1.00 0.00 -1.00 0.00 0.00 0.00 37 37 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 38 38 1.00 0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 -1.00 0.00 0.00 0.00 39 40 0.00 -1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 40 39 -1.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 41 41 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 42 42 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 43 45 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 -1.00 0.00 0.00 0.00 44 46 -1.00 1.00 0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 0.00 45 43 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 46 44 0.00 0.00 -1.00 1.00 0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 0.00 47 47 -1.00 0.00 0.00 -1.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 0.00 48 48 1.00 -1.00 0.00 0.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 GCALCO - MAX INDICES DIRECT LATTICE VECTOR 10 10 10 NO.OF VECTORS CREATED 2999 STARS 59 RMAX 44.65152 GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 5/0 (VOLUME= 18.65461525) A B C ALPHA BETA GAMMA 2.97691955 2.97691955 2.97691955 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 2 - ATOMS IN THE UNIT CELL: 2 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 12 MG 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 T 8 O -5.000000000000E-01 -5.000000000000E-01 -5.000000000000E-01 TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL -1.0000 1.0000 1.0000 1.0000 -1.0000 1.0000 1.0000 1.0000 -1.0000 ******************************************************************************* CRYSTALLOGRAPHIC CELL (VOLUME= 74.61846100) A B C ALPHA BETA GAMMA 4.21000000 4.21000000 4.21000000 90.000000 90.000000 90.000000 COORDINATES IN THE CRYSTALLOGRAPHIC CELL ATOM X/A Y/B Z/C ******************************************************************************* 1 T 12 MG 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 T 8 O -5.000000000000E-01 -5.000000000000E-01 -5.000000000000E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT INTRACELL NUCLEAR REPULSION (A.U.) 1.3933481212094E+01 CARTESIAN COORDINATES - PRIMITIVE CELL DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) X Y Z 0.000000000000E+00 0.210500000000E+01 0.210500000000E+01 0.210500000000E+01 0.000000000000E+00 0.210500000000E+01 0.210500000000E+01 0.210500000000E+01 0.000000000000E+00 ******************************************************************************* * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 12 MG 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 8 O 2.105000000000E+00 2.105000000000E+00 2.105000000000E+00 BASIS SET INPUT - INSERT KEYWORD 'PRINT' TO PRINT BS INFORMATION INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED ******************************************************************************* N. OF ATOMS PER CELL 2 COULOMB OVERLAP TOL (T1) 10** -7 NUMBER OF SHELLS 6 COULOMB PENETRATION TOL (T2) 10** -7 NUMBER OF AO 18 EXCHANGE OVERLAP TOL (T3) 10** -7 N. OF ELECTRONS PER CELL 20 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -7 CORE ELECTRONS PER CELL 12 EXCHANGE PSEUDO OVP (P(G)) (T5) 10**-14 N. OF SYMMETRY OPERATORS 48 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : RESTRICTED CLOSED SHELL HARTREE-FOCK HAMILTONIAN INFORMATION **** TOLDEE **** SCF TOL ON TOTAL ENERGY SET TO 7 INFORMATION **** PPAN **** MULLIKEN POPULATION ANALYSIS AT THE END OF SCF ******************************************************************************* MAX NUMBER OF SCF CYCLES 50 CONVERGENCE ON DELTAP 10**-11 WEIGHT OF F(I) IN F(I+1) 30% CONVERGENCE ON ENERGY 10**- 7 SHRINK. FACT.(MONKH.) 8 8 8 NUMBER OF K POINTS IN THE IBZ 29 SHRINKING FACTOR(GILAT NET) 8 NUMBER OF K POINTS(GILAT NET) 29 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 8) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 2 0 0) 4-C( 3 0 0) 5-R( 4 0 0) 6-C( 1 1 0) 7-C( 2 1 0) 8-C( 3 1 0) 9-C( 4 1 0) 10-C( 5 1 0) 11-C( 6 1 0) 12-C( 7 1 0) 13-C( 2 2 0) 14-C( 3 2 0) 15-C( 4 2 0) 16-C( 5 2 0) 17-C( 6 2 0) 18-C( 3 3 0) 19-C( 4 3 0) 20-C( 5 3 0) 21-R( 4 4 0) 22-C( 3 2 1) 23-C( 4 2 1) 24-C( 5 2 1) 25-C( 4 3 1) 26-C( 5 3 1) 27-C( 6 3 1) 28-C( 5 4 1) 29-C( 6 4 2) DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 0.0000000 3.9778735 3.9778735 -0.7897669 0.7897669 0.7897669 3.9778735 0.0000000 3.9778735 0.7897669 -0.7897669 0.7897669 3.9778735 3.9778735 0.0000000 0.7897669 0.7897669 -0.7897669 DISK SPACE FOR EIGENVECTORS (FTN 10) 17820 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED DIMENSIONS P(G)= 21242 F(G)= 4002 P(G),F(G) (IRR) 1004 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319 INFORMATION **** GENBUF **** COULOMB BIPO BUFFER LENGTH (WORDS) = 95850 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.01 TCPU 0.01 NEIGHBORS OF THE NON-EQUIVALENT ATOMS N = NUMBER OF NEIGHBORS AT DISTANCE R ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES) 1 MG 6 2.1050 3.9779 2 O -1 0 0 2 O 0-1 0 2 O 0 0-1 2 O -1-1 0 2 O -1 0-1 2 O 0-1-1 1 MG 12 2.9769 5.6256 1 MG -1 0 0 1 MG 1 0 0 1 MG -1 0 1 1 MG 1 0-1 1 MG -1 1 0 1 MG 1-1 0 1 MG 0-1 0 1 MG 0 1 0 1 MG 0-1 1 1 MG 0 1-1 1 MG 0 0-1 1 MG 0 0 1 1 MG 8 3.6460 6.8899 2 O 0 0 0 2 O -1-1 1 2 O -1 1-1 2 O 1-1-1 2 O -2 0 0 2 O 0-2 0 2 O 0 0-2 2 O -1-1-1 1 MG 6 4.2100 7.9557 1 MG -1-1 1 1 MG 1 1-1 1 MG -1 1-1 1 MG 1-1 1 1 MG -1 1 1 1 MG 1-1-1 1 MG 24 4.7069 8.8948 2 O 1 0-1 2 O -1 0 1 2 O 1-1 0 2 O -1 1 0 2 O 0 1-1 2 O 0-1 1 2 O -2 0 1 2 O -2 1 0 2 O 1 0-2 2 O 1-2 0 2 O 0-2 1 2 O 0 1-2 2 O -2-1 1 2 O -2 1-1 2 O -1-2 1 2 O -1 1-2 2 O 1-1-2 2 O 1-2-1 2 O -2-1 0 2 O -2 0-1 2 O -1-2 0 2 O -1 0-2 2 O 0-2-1 2 O 0-1-2 1 MG 24 5.1562 9.7438 1 MG -2 0 1 1 MG 2 0-1 1 MG -2 1 0 1 MG 2-1 0 1 MG -2 1 1 1 MG 2-1-1 1 MG -1-1 0 1 MG 1 1 0 1 MG -1-1 2 1 MG 1 1-2 1 MG -1 0-1 1 MG 1 0 1 1 MG -1 0 2 1 MG 1 0-2 1 MG -1 2-1 1 MG 1-2 1 1 MG -1 2 0 1 MG 1-2 0 1 MG 0-2 1 1 MG 0 2-1 1 MG 0-1-1 1 MG 0 1 1 1 MG 0-1 2 1 MG 0 1-2 2 O 6 2.1050 3.9779 1 MG 1 0 0 1 MG 0 1 0 1 MG 0 0 1 1 MG 1 1 0 1 MG 1 0 1 1 MG 0 1 1 2 O 12 2.9769 5.6256 2 O -1 0 0 2 O 1 0 0 2 O -1 0 1 2 O 1 0-1 2 O -1 1 0 2 O 1-1 0 2 O 0-1 0 2 O 0 1 0 2 O 0-1 1 2 O 0 1-1 2 O 0 0-1 2 O 0 0 1 2 O 8 3.6460 6.8899 1 MG 0 0 0 1 MG 1 1-1 1 MG 1-1 1 1 MG -1 1 1 1 MG 2 0 0 1 MG 0 2 0 1 MG 0 0 2 1 MG 1 1 1 2 O 6 4.2100 7.9557 2 O -1-1 1 2 O 1 1-1 2 O -1 1-1 2 O 1-1 1 2 O -1 1 1 2 O 1-1-1 2 O 24 4.7069 8.8948 1 MG -1 0 1 1 MG 1 0-1 1 MG -1 1 0 1 MG 1-1 0 1 MG 0-1 1 1 MG 0 1-1 1 MG 2 0-1 1 MG 2-1 0 1 MG -1 0 2 1 MG -1 2 0 1 MG 0 2-1 1 MG 0-1 2 1 MG 2 1-1 1 MG 2-1 1 1 MG 1 2-1 1 MG 1-1 2 1 MG -1 1 2 1 MG -1 2 1 1 MG 2 1 0 1 MG 2 0 1 1 MG 1 2 0 1 MG 1 0 2 1 MG 0 2 1 1 MG 0 1 2 2 O 24 5.1562 9.7438 2 O -2 0 1 2 O 2 0-1 2 O -2 1 0 2 O 2-1 0 2 O -2 1 1 2 O 2-1-1 2 O -1-1 0 2 O 1 1 0 2 O -1-1 2 2 O 1 1-2 2 O -1 0-1 2 O 1 0 1 2 O -1 0 2 2 O 1 0-2 2 O -1 2-1 2 O 1-2 1 2 O -1 2 0 2 O 1-2 0 2 O 0-2 1 2 O 0 2-1 2 O 0-1-1 2 O 0 1 1 2 O 0-1 2 2 O 0 1-2 THERE ARE NO SYMMETRY ALLOWED DIRECTIONS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.02 TCPU 0.02 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 120906 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONIRR TELAPSE 0.07 TCPU 0.07 GAUSS70 FOR COULOMB GAUSS70 FOR EXCHANGE **SHELL_ORTHODOX** SPACE FOR BIEL. INTEGRALS 1 BUFFERS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHLC TELAPSE 3.71 TCPU 3.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMAD TELAPSE 3.85 TCPU 3.44 EEEEEEEEEE INT_CALC TERMINATION DATE 11 02 2006 TIME 15:29:16.3 ******************************************************************************* TEST11 - MGO BULK CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 3.86 TCPU 3.46 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTIONS ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 12.0 6 -1.988200719E+02 1.987325169E+02 -2.000440567E+00 1.3E-06 8.0 37 -7.429054355E+01 7.468454787E+01 -1.994724420E+00 4.5E-06 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 10.0000000 10.0000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 3.87 TCPU 3.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 3.90 TCPU 3.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 3.90 TCPU 3.49 CYC 0 ETOT(AU) -2.750918724398E+02 DETOT -2.75E+02 DP 1.00E+00 PX 3.41-257 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3.91 TCPU 3.50 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -3.444E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3.92 TCPU 3.51 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 10.0158933 9.9841067 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 3.92 TCPU 3.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 3.95 TCPU 3.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 3.95 TCPU 3.54 CYC 1 ETOT(AU) -2.746575056163E+02 DETOT 4.34E-01 DP 1.00E+00 PX 3.41-257 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3.96 TCPU 3.55 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -2.908E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3.96 TCPU 3.55 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 10.0209056 9.9790944 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 3.96 TCPU 3.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 3.99 TCPU 3.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 4.00 TCPU 3.59 CYC 2 ETOT(AU) -2.746639593520E+02 DETOT -6.45E-03 DP 4.91E-03 PX 6.02E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 4.00 TCPU 3.59 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -3.085E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 4.01 TCPU 3.60 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 10.0207835 9.9792165 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 4.01 TCPU 3.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 4.04 TCPU 3.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 4.04 TCPU 3.63 CYC 3 ETOT(AU) -2.746641021607E+02 DETOT -1.43E-04 DP 6.74E-04 PX 8.55E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 4.05 TCPU 3.64 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -3.090E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 4.06 TCPU 3.64 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 10.0209629 9.9790371 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 4.06 TCPU 3.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 4.14 TCPU 3.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 4.15 TCPU 3.68 CYC 4 ETOT(AU) -2.746641058931E+02 DETOT -3.73E-06 DP 1.33E-04 PX 2.69E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 4.15 TCPU 3.68 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -3.098E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 4.16 TCPU 3.69 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 10.0209790 9.9790210 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 4.16 TCPU 3.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 4.19 TCPU 3.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 4.19 TCPU 3.72 CYC 5 ETOT(AU) -2.746641058032E+02 DETOT 8.99E-08 DP 3.54E-05 PX 6.57E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 4.20 TCPU 3.73 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -3.100E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 4.20 TCPU 3.73 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 10.0209840 9.9790160 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 4.21 TCPU 3.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 4.24 TCPU 3.77 +++ ENERGIES IN A.U. +++ ::: EXT EL-POLE : L = 0 -5.9524426408788E+02 ::: EXT EL-POLE : L = 1 -1.0208990052611E-23 ::: EXT EL-POLE : L = 2 -5.4487023298855E-20 ::: EXT EL-POLE : L = 3 2.0019157832103E-25 ::: EXT EL-POLE : L = 4 -6.3832712212728E-05 ::: EXT EL-SPHEROPOLE 3.9924004095012E+00 ::: BIELET ZONE E-E 6.3784689627860E+02 ::: TOTAL E-E 4.6594968767510E+01 ::: TOTAL E-N + N-E -5.2283023914135E+02 ::: TOTAL N-N -7.3084276676762E+01 ::: KINETIC ENERGY 2.7465544138830E+02 ::: TOTAL ENERGY -2.7466410566231E+02 ::: VIRIAL COEFFICIENT 9.9998422726071E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 4.24 TCPU 3.77 CYC 6 ETOT(AU) -2.746641056623E+02 DETOT 1.41E-07 DP 3.54E-05 PX 6.57E-04 === SCF ENDED -CONVERGENCE ON ENERGY E(AU) -2.7466410566231E+02 CYCLES 6 TOTAL ENERGY(HF)(AU)( 6) -2.7466410566231E+02 DE 1.4E-07 DP 3.5E-05 PX 6.6E-04 NEIGHBORS OF THE NON-EQUIVALENT ATOMS N = NUMBER OF NEIGHBORS AT DISTANCE R ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES) 1 MG 6 2.1050 3.9779 2 O -1 0 0 2 O 0-1 0 2 O 0 0-1 2 O -1-1 0 2 O -1 0-1 2 O 0-1-1 1 MG 12 2.9769 5.6256 1 MG -1 0 0 1 MG 1 0 0 1 MG -1 0 1 1 MG 1 0-1 1 MG -1 1 0 1 MG 1-1 0 1 MG 0-1 0 1 MG 0 1 0 1 MG 0-1 1 1 MG 0 1-1 1 MG 0 0-1 1 MG 0 0 1 1 MG 8 3.6460 6.8899 2 O 0 0 0 2 O -1-1 1 2 O -1 1-1 2 O 1-1-1 2 O -2 0 0 2 O 0-2 0 2 O 0 0-2 2 O -1-1-1 1 MG 6 4.2100 7.9557 1 MG -1-1 1 1 MG 1 1-1 1 MG -1 1-1 1 MG 1-1 1 1 MG -1 1 1 1 MG 1-1-1 1 MG 24 4.7069 8.8948 2 O 1 0-1 2 O -1 0 1 2 O 1-1 0 2 O -1 1 0 2 O 0 1-1 2 O 0-1 1 2 O -2 0 1 2 O -2 1 0 2 O 1 0-2 2 O 1-2 0 2 O 0-2 1 2 O 0 1-2 2 O -2-1 1 2 O -2 1-1 2 O -1-2 1 2 O -1 1-2 2 O 1-1-2 2 O 1-2-1 2 O -2-1 0 2 O -2 0-1 2 O -1-2 0 2 O -1 0-2 2 O 0-2-1 2 O 0-1-2 1 MG 24 5.1562 9.7438 1 MG -2 0 1 1 MG 2 0-1 1 MG -2 1 0 1 MG 2-1 0 1 MG -2 1 1 1 MG 2-1-1 1 MG -1-1 0 1 MG 1 1 0 1 MG -1-1 2 1 MG 1 1-2 1 MG -1 0-1 1 MG 1 0 1 1 MG -1 0 2 1 MG 1 0-2 1 MG -1 2-1 1 MG 1-2 1 1 MG -1 2 0 1 MG 1-2 0 1 MG 0-2 1 1 MG 0 2-1 1 MG 0-1-1 1 MG 0 1 1 1 MG 0-1 2 1 MG 0 1-2 2 O 6 2.1050 3.9779 1 MG 1 0 0 1 MG 0 1 0 1 MG 0 0 1 1 MG 1 1 0 1 MG 1 0 1 1 MG 0 1 1 2 O 12 2.9769 5.6256 2 O -1 0 0 2 O 1 0 0 2 O -1 0 1 2 O 1 0-1 2 O -1 1 0 2 O 1-1 0 2 O 0-1 0 2 O 0 1 0 2 O 0-1 1 2 O 0 1-1 2 O 0 0-1 2 O 0 0 1 2 O 8 3.6460 6.8899 1 MG 0 0 0 1 MG 1 1-1 1 MG 1-1 1 1 MG -1 1 1 1 MG 2 0 0 1 MG 0 2 0 1 MG 0 0 2 1 MG 1 1 1 2 O 6 4.2100 7.9557 2 O -1-1 1 2 O 1 1-1 2 O -1 1-1 2 O 1-1 1 2 O -1 1 1 2 O 1-1-1 2 O 24 4.7069 8.8948 1 MG -1 0 1 1 MG 1 0-1 1 MG -1 1 0 1 MG 1-1 0 1 MG 0-1 1 1 MG 0 1-1 1 MG 2 0-1 1 MG 2-1 0 1 MG -1 0 2 1 MG -1 2 0 1 MG 0 2-1 1 MG 0-1 2 1 MG 2 1-1 1 MG 2-1 1 1 MG 1 2-1 1 MG 1-1 2 1 MG -1 1 2 1 MG -1 2 1 1 MG 2 1 0 1 MG 2 0 1 1 MG 1 2 0 1 MG 1 0 2 1 MG 0 2 1 1 MG 0 1 2 2 O 24 5.1562 9.7438 2 O -2 0 1 2 O 2 0-1 2 O -2 1 0 2 O 2-1 0 2 O -2 1 1 2 O 2-1-1 2 O -1-1 0 2 O 1 1 0 2 O -1-1 2 2 O 1 1-2 2 O -1 0-1 2 O 1 0 1 2 O -1 0 2 2 O 1 0-2 2 O -1 2-1 2 O 1-2 1 2 O -1 2 0 2 O 1-2 0 2 O 0-2 1 2 O 0 2-1 2 O 0-1-1 2 O 0 1 1 2 O 0-1 2 2 O 0 1-2 MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM ALPHA+BETA ELECTRONS MULLIKEN POPULATION ANALYSIS - NO. OF ELECTRONS 20.000000 ATOM Z CHARGE A.O. POPULATION 1 MG 12 10.021 2.000 1.999 1.995 1.995 1.995 0.006 0.010 0.010 0.010 2 O 8 9.979 2.007 1.176 1.147 1.147 1.147 0.820 0.845 0.845 0.845 ATOM Z CHARGE SHELL POPULATION 1 MG 12 10.021 2.000 7.986 0.035 2 O 8 9.979 2.007 4.617 3.355 OVERLAP POPULATION CONDENSED TO ATOMS FOR FIRST 6 NEIGHBORS ATOM A 1 MG ATOM B CELL R(AB)/AU R(AB)/ANG OVPOP(AB) 2 O ( -1 0 0) 3.978 2.105 -0.011 1 MG ( -1 0 0) 5.626 2.977 0.000 2 O ( 0 0 0) 6.890 3.646 0.000 1 MG ( -1 -1 1) 7.956 4.210 0.000 2 O ( 1 0 -1) 8.895 4.707 0.000 1 MG ( -2 0 1) 9.744 5.156 0.000 ATOM A 2 O ATOM B CELL R(AB)/AU R(AB)/ANG OVPOP(AB) 1 MG ( 1 0 0) 3.978 2.105 -0.011 2 O ( -1 0 0) 5.626 2.977 -0.013 1 MG ( 0 0 0) 6.890 3.646 0.000 2 O ( -1 -1 1) 7.956 4.210 0.000 1 MG ( -1 0 1) 8.895 4.707 0.000 2 O ( -2 0 1) 9.744 5.156 0.000 EIGENVECTORS IN FORTRAN UNIT 8 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 4.38 TCPU 3.79 EEEEEEEEEE TERMINATION DATE 11 02 2006 TIME 15:29:16.8