/home/test/bin/cry06_060822/bin/Linux-ifort-itanium_sgi_P/std/Pcrystal /scratch/tmp_p24504 QUARTZ ALFA (init. geom.: expt.) HF base 2d CRYSTAL 0 0 2 154 0 0 16 4.91457896 5.40485895 2 14 4.705925485842E-01 7.248269291405E-17 0.000000000000E+00 8 4.151440131428E-01 2.670973406544E-01 1.199927007933E-01 FREQCALC INTENS RESTART END END 14 6 2 0 6 2.0 1.0 2 1 6 8.0 1.0 2 1 2 4.0 1.0 0 1 1 0.0 1.0 0.09 1. 1. 0 3 1 0. 1. 2.56 1. 0 3 1 0. 1. 0.54 1. 8 5 0 0 6 2.0 1.0 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 0 1 3 6.0 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 0 1 1 0.0 1.00 0.29 0.1000000000D+01 0.1000000000D+01 0 3 1 0. 1. 2.00 1. 0 3 1 0. 1. 0.41 1. 99 0 END SCFDIR SHRINK 3 3 FMIXING 30 LEVSHIFT 4 1 TOLDEE 9 MAXCYCLE 200 END Thu Aug 31 10:49:00 CEST 2006 PROCESS 0 OF 1 WORKING ******************************************************************************* * * * CRYSTAL06 * * Release : 1.0 - built 25 Aug 2006 13:02 * * cry06_060822 * * * * Compiled on: clusgi * * Xmake: Linux-ifort-itanium_sgi_P * * * * MAIN AUTHORS * * * * R. DOVESI(1), V.R. SAUNDERS(2), C. ROETTI(1), R. ORLANDO (1,3), * * C.M. ZICOVICH-WILSON(1,4), F. PASCALE(5), B. CIVALLERI(1), K. DOLL(6), * * N.M. HARRISON(2,7), I. J. BUSH(2), Ph. D'ARCO(8), M. LLUNELL(9) * * * * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * http://www.crystal.unito.it * * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - CCLRC DARESBURY (UK) * * http://www.cse.clrc.ac.uk/cmg/CRYSTAL/ * * (3) UNIVERSITA' DEL PIEMONTE ORIENTALE - ALESSANDRIA (ITALY) * * (4) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (5) UNIVERSITE' HENRI POINCARE' - NANCY (FRANCE) * * (6) TU BRAUNSCHWEIG - BRAUNSCHWEIG (GERMANY) * * (7) IMPERIAL COLLEGE - LONDON (UK) * * (8) UNIVERSITE' PIERRE ET MARIE CURIE - PARIS (FRANCE) * * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * ******************************************************************************* EEEEEEEEEE STARTING DATE 31 08 2006 TIME 10:49:00.3 QUARTZ ALFA (init. geom.: expt.) HF base 2d CRYSTAL CALCULATION (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) CRYSTAL FAMILY : HEXAGONAL CRYSTAL CLASS (GROTH - 1921) : TRIGONAL TRAPEZOHEDRAL SPACE GROUP (NONCENTROSYMMETRIC) : P 32 2 1 SHIFT OF THE ORIGIN : 0 0 2/3 LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL A B C ALPHA BETA GAMMA 4.91458 4.91458 5.40486 90.00000 90.00000 120.00000 NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 2 INPUT COORDINATES ATOM AT. N. COORDINATES 1 14 4.705925485842E-01 7.248269291405E-17 0.000000000000E+00 2 8 4.151440131428E-01 2.670973406544E-01 1.199927007933E-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 4.91458 4.91458 5.40486 90.00000 90.00000 120.00000 113.054442 COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONARY UNITS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 14 SI 4.70592548584E-01 7.24826929140E-17 0.00000000000E+00 2 1 2 14 SI -7.24826929140E-17 4.70592548584E-01 -3.33333333333E-01 3 1 3 14 SI -4.70592548584E-01 -4.70592548584E-01 3.33333333333E-01 4 2 1 8 O 4.15144013143E-01 2.67097340654E-01 1.19992700793E-01 5 2 2 8 O -2.67097340654E-01 1.48046672488E-01 -2.13340632540E-01 6 2 3 8 O -1.48046672488E-01 -4.15144013143E-01 4.53326034127E-01 7 2 4 8 O 1.48046672488E-01 -2.67097340654E-01 -1.19992700793E-01 8 2 5 8 O -4.15144013143E-01 -1.48046672488E-01 2.13340632540E-01 9 2 6 8 O 2.67097340654E-01 4.15144013143E-01 -4.53326034127E-01 NUMBER OF SYMMETRY OPERATORS : 6 ******************************************************************************* * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP FRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQ FREQUENCY CALCULATION INFORMATION **** INPFREQ **** FREQUENCY CALCULATION RESTART(DATA FROM FREQINFO.DAT) GCALCO - MAX INDICES DIRECT LATTICE VECTOR 12 12 9 NO.OF VECTORS CREATED 2999 STARS 182 RMAX 81.96205 BOHR 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 1/0 VOLUME= 113.054442 - DENSITY 2.642 g/cm^3 A B C ALPHA BETA GAMMA 4.91457896 4.91457896 5.40485895 90.000000 90.000000 120.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 2 - ATOMS IN THE UNIT CELL: 9 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 14 SI 4.705925485842E-01 5.508764154614E-17 0.000000000000E+00 2 F 14 SI 0.000000000000E+00 4.705925485842E-01 -3.333333333333E-01 3 F 14 SI -4.705925485842E-01 -4.705925485842E-01 3.333333333333E-01 4 T 8 O 4.151440131428E-01 2.670973406544E-01 1.199927007933E-01 5 F 8 O -2.670973406544E-01 1.480466724884E-01 -2.133406325400E-01 6 F 8 O -1.480466724884E-01 -4.151440131428E-01 4.533260341266E-01 7 F 8 O 1.480466724884E-01 -2.670973406544E-01 -1.199927007933E-01 8 F 8 O -4.151440131428E-01 -1.480466724884E-01 2.133406325400E-01 9 F 8 O 2.670973406544E-01 4.151440131428E-01 -4.533260341266E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT **** 6 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 3 0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.67 3 2 -1.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.33 4 4 1.00 -1.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 5 5 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.33 6 6 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.67 DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) X Y Z 0.425615022826E+01 -0.245728948000E+01 0.000000000000E+00 0.000000000000E+00 0.491457896000E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.540485895000E+01 CARTESIAN COORDINATES - PRIMITIVE CELL ******************************************************************************* * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 14 SI 2.002912583076E+00 -1.156382119002E+00 0.000000000000E+00 2 14 SI 0.000000000000E+00 2.312764238005E+00 -1.801619650000E+00 3 14 SI -2.002912583076E+00 -1.156382119002E+00 1.801619650000E+00 4 8 O 1.766915286300E+00 2.925419544713E-01 6.485436228173E-01 5 8 O -1.136806407395E+00 1.383922547036E+00 -1.153076027183E+00 6 8 O -6.301088789053E-01 -1.676464501507E+00 2.450163272817E+00 7 8 O 6.301088789053E-01 -1.676464501507E+00 -6.485436228173E-01 8 8 O -1.766915286300E+00 2.925419544713E-01 1.153076027183E+00 9 8 O 1.136806407395E+00 1.383922547036E+00 -2.450163272817E+00 ******************************************************************************* LOCAL ATOMIC FUNCTIONS BASIS SET ******************************************************************************* ATOM X(AU) Y(AU) Z(AU) NO. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 SI 3.785 -2.185 0.000 1 S 1.612E+04 1.959E-03 0.000E+00 0.000E+00 2.426E+03 1.493E-02 0.000E+00 0.000E+00 5.539E+02 7.285E-02 0.000E+00 0.000E+00 1.563E+02 2.461E-01 0.000E+00 0.000E+00 5.007E+01 4.859E-01 0.000E+00 0.000E+00 1.702E+01 3.250E-01 0.000E+00 0.000E+00 2- 5 SP 2.927E+02-2.781E-03 4.438E-03 0.000E+00 6.987E+01-3.571E-02 3.267E-02 0.000E+00 2.234E+01-1.150E-01 1.347E-01 0.000E+00 8.150E+00 9.356E-02 3.287E-01 0.000E+00 3.135E+00 6.030E-01 4.496E-01 0.000E+00 1.225E+00 4.190E-01 2.614E-01 0.000E+00 6- 9 SP 1.079E+00-3.761E-01 6.710E-02 0.000E+00 3.024E-01 1.252E+00 9.569E-01 0.000E+00 10- 13 SP 9.000E-02 1.000E+00 1.000E+00 0.000E+00 14- 18 D 2.560E+00 0.000E+00 0.000E+00 1.000E+00 19- 23 D 5.400E-01 0.000E+00 0.000E+00 1.000E+00 2 SI 0.000 4.370 -3.405 3 SI -3.785 -2.185 3.405 4 O 3.339 0.553 1.226 70 S 5.485E+03 1.831E-03 0.000E+00 0.000E+00 8.252E+02 1.395E-02 0.000E+00 0.000E+00 1.880E+02 6.845E-02 0.000E+00 0.000E+00 5.296E+01 2.327E-01 0.000E+00 0.000E+00 1.690E+01 4.702E-01 0.000E+00 0.000E+00 5.800E+00 3.585E-01 0.000E+00 0.000E+00 71- 74 SP 1.554E+01-1.108E-01 7.087E-02 0.000E+00 3.600E+00-1.480E-01 3.398E-01 0.000E+00 1.014E+00 1.131E+00 7.272E-01 0.000E+00 75- 78 SP 2.900E-01 1.000E+00 1.000E+00 0.000E+00 79- 83 D 2.000E+00 0.000E+00 0.000E+00 1.000E+00 84- 88 D 4.100E-01 0.000E+00 0.000E+00 1.000E+00 5 O -2.148 2.615 -2.179 6 O -1.191 -3.168 4.630 7 O 1.191 -3.168 -1.226 8 O -3.339 0.553 2.179 9 O 2.148 2.615 -4.630 INFORMATION **** READM2 **** FULL DIRECT SCF (MONO AND BIEL INT) SELECTED INFORMATION **** TOLDEE **** SCF TOL ON TOTAL ENERGY SET TO 9 INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 200 ******************************************************************************* N. OF ATOMS PER CELL 9 COULOMB OVERLAP TOL (T1) 10** -6 NUMBER OF SHELLS 48 COULOMB PENETRATION TOL (T2) 10** -6 NUMBER OF AO 183 EXCHANGE OVERLAP TOL (T3) 10** -6 N. OF ELECTRONS PER CELL 90 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -6 CORE ELECTRONS PER CELL 42 EXCHANGE PSEUDO OVP (P(G)) (T5) 10**-12 N. OF SYMMETRY OPERATORS 6 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : RESTRICTED CLOSED SHELL HARTREE-FOCK HAMILTONIAN EIGENVALUE LEVEL SHIFTING OF 0.400 HARTREE LOCKING - FERMI ENERGY ALTERED BY LEVEL SHIFTER ******************************************************************************* MAX NUMBER OF SCF CYCLES 200 CONVERGENCE ON DELTAP 10**-19 WEIGHT OF F(I) IN F(I+1) 30% CONVERGENCE ON ENERGY 10**- 9 EIGENVALUE LEVEL SHIFTING OF 0.400 HARTREE LOCKING - FERMI ENERGY ALTERED BY LEVEL SHIFTER SHRINK. FACT.(MONKH.) 3 3 3 NUMBER OF K POINTS IN THE IBZ 7 SHRINKING FACTOR(GILAT NET) 3 NUMBER OF K POINTS(GILAT NET) 7 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 3) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 1 1 0) 4-C( 0 0 1) 5-C( 1 0 1) 6-C( 2 0 1) 7-C( 1 1 1) DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 8.0429583 -4.6436041 0.0000000 0.7812033 0.0000000 0.0000000 0.0000000 9.2872083 0.0000000 0.3906016 0.6765419 0.0000000 0.0000000 0.0000000 10.2137032 0.0000000 0.0000000 0.6151721 DISK SPACE FOR EIGENVECTORS (FTN 10) 435357 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED DIMENSIONS P(G)= 300285 F(G)= 50868 P(G),F(G) (IRR) 27704 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 187 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.02 TCPU 0.02 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 SI 2 1.6049 3.0328 4 O 0 0 0 7 O 0 0 0 1 SI 2 1.6071 3.0371 5 O 1 0 0 8 O 1 0 0 1 SI 4 3.0572 5.7774 2 SI 1 0 0 2 SI 0-1 0 3 SI 1 1 0 3 SI 1 0 0 1 SI 2 3.5200 6.6519 6 O 1 1 0 9 O 0-1 0 1 SI 2 3.5337 6.6777 4 O 0-1 0 7 O 1 1 0 1 SI 2 3.6341 6.8674 6 O 0 0 0 9 O 0 0 0 4 O 1 1.6049 3.0328 1 SI 0 0 0 4 O 1 1.6071 3.0371 3 SI 1 1 0 4 O 2 2.6105 4.9331 8 O 1 1 0 8 O 1 0 0 4 O 1 2.6176 4.9465 7 O 0 0 0 4 O 1 2.6280 4.9662 9 O 0 0 1 4 O 2 2.6345 4.9785 5 O 1 0 0 6 O 1 1 0 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 4 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.02 TCPU 0.02 ******************************************************************************* * * * * * FFFFF RRRR EEEE EEE U U EEEE N N CCC Y Y * * F R R E E E U U E NN N C Y Y * * FFF RRRR EEEE E E U U EEEE N N N C Y * * F R R E E EE U U E N NN C Y * * F R R EEEE EE E UUU EEEE N N CCC Y * * * * * * CALCULATION OF PHONON FREQUENCIES AT THE GAMMA POINT. * * * * SYMMETRY IS EXPLOITED TO BUILD THE TOTAL HESSIAN MATRIX. * * (F. PASCALE PHD THESIS TURIN-PARIS 2002) * * * ******************************************************************************* * * * REFERENCES TO BE QUOTED WHEN USING THIS MODULE: * * * * F. Pascale, C.M. Zicovich-Wilson, F. Lopez, B. Civalleri * * R. Orlando, R. Dovesi * * The calculation of the vibration frequencies of crystalline * * compounds and its implementation in the CRYSTAL code * * J. Comput. Chem. 25 (2004) 888-897 * * * * C.M. Zicovich-Wilson, F. Pascale, C. Roetti, V.R. Saunders, * * R. Orlando, R. Dovesi * * The calculation of the vibration frequencies of alpha-quartz: * * the effect of hamiltonian and basis set * * J. Comput. Chem. 25 (2004) 1873-1881 * ******************************************************************************* ATOMS ISOTOPIC MASS (AMU) FOR FREQUENCY CALCULATION 1 SI 27.976930 2 SI 27.976930 3 SI 27.976930 4 O 15.994910 5 O 15.994910 6 O 15.994910 7 O 15.994910 8 O 15.994910 9 O 15.994910 STEP SIZE 0.0010 USE OF RESIDUAL SYMMETRY AFTER DISPLACEMENT NUMERICAL GRADIENT COMPUTED WITH DIFFERENT QUOTIENT FORMULA NUMBER OF IRREDUCIBLE ATOMS 2 NUMBER OF SCF+GRADIENT CALCULATIONS 6 ATOM SYMOP ORDER 1 2 2 4 1 1 ATOM : IRREDUCIBLE ATOM SYMOP : NUMBER OF SYMMETRY OPERATORS THAT DOESN'T MOVE THE IRREDUCIBLE ATOM ORDER : MAXIMUM ORDER AMONG THE OPERATORS OF THE IRREDUCIBLE ATOM ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 12 12 9 NO.OF VECTORS CREATED 2999 STARS 182 RMAX 81.96205 BOHR DIMENSIONS P(G)= 300285 F(G)= 50868 P(G),F(G) (IRR) 27704 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 187 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.05 TCPU 0.03 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 4 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.06 TCPU 0.04 THE FIRST POINT IS RESTORED FROM THE FREQINFO.DAT RESTART FROM AN INCOMPLETE HESSIAN MATRIX HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH FORCE CONSTANT MATRIX - NUMERICAL ESTIMATE HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH (DE: ENERGY DIFFERENCE WITH RESPECT TO THE CENTRAL POINT) DE IS EXPECTED TO BE POSITIVE FOR ALL DISPLACEMENTS ATOM STEP ENERGY (AU) N.CYC DE SYM CENTRAL POINT 0.000000000000E+00 0 0.0000E+00 6 1 SI DX 1.8897E-03 RESTORED FROM A PREV. HESS. MATRIX 1 SI DY 1.8897E-03 GENERATED FROM A PREVIOUS LINE 1 SI DZ 1.8897E-03 RESTORED FROM A PREV. HESS. MATRIX 4 O DX 1.8897E-03 RESTORED FROM A PREV. HESS. MATRIX 4 O DY 1.8897E-03 RESTORED FROM A PREV. HESS. MATRIX 4 O DZ 1.8897E-03 RESTORED FROM A PREV. HESS. MATRIX GCALCO - MAX INDICES DIRECT LATTICE VECTOR 12 12 9 NO.OF VECTORS CREATED 2999 STARS 182 RMAX 81.96205 BOHR DIMENSIONS P(G)= 300285 F(G)= 50868 P(G),F(G) (IRR) 27704 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 187 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.11 TCPU 0.08 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 4 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.11 TCPU 0.09 WARNING **** HRED **** SUM RULE OF THE BORN CHARGE TENSOR NOT FULFILLED NORM OF THE RESULTING NON-NULL MATRIX 0.950E+00 TO BETTER OBEY THE SUM RULE, INCREASE THE SHRINKING FACTOR OR IMPROVE THE DIPOLE MOMENT CALCULATION WITH THE CORRESPONDING KEYWORDS (SEE THE MANUAL) BORN CHARGE TENSOR. (DINAMIC CHARGE = 1/3 * TRACE) ATOM 1 SI DYNAMIC CHARGE 3.493392 1 2 3 1 3.3190E+00 3.4989E-01 -6.0087E-02 2 3.4989E-01 3.7231E+00 -1.0407E-01 3 5.8094E-02 1.0062E-01 3.4381E+00 ATOM 2 SI DYNAMIC CHARGE 3.493392 1 2 3 1 3.9251E+00 -9.7050E-18 1.2017E-01 2 0.0000E+00 3.1170E+00 0.0000E+00 3 -1.1619E-01 1.4045E-18 3.4381E+00 ATOM 3 SI DYNAMIC CHARGE 3.493392 1 2 3 1 3.3190E+00 -3.4989E-01 -6.0087E-02 2 -3.4989E-01 3.7231E+00 1.0407E-01 3 5.8094E-02 -1.0062E-01 3.4381E+00 ATOM 4 O DYNAMIC CHARGE -1.731129 1 2 3 1 -1.1641E+00 -7.7067E-02 -5.3419E-02 2 -3.6533E-02 -2.1985E+00 -6.3338E-01 3 -1.2101E-01 -7.4354E-01 -1.8308E+00 ATOM 5 O DYNAMIC CHARGE -1.731129 1 2 3 1 -1.9891E+00 -4.3977E-01 5.7523E-01 2 -3.9923E-01 -1.3735E+00 2.7043E-01 3 7.0443E-01 2.6697E-01 -1.8308E+00 ATOM 6 O DYNAMIC CHARGE -1.731129 1 2 3 1 -1.8907E+00 4.5603E-01 -5.2182E-01 2 4.9657E-01 -1.4719E+00 3.6295E-01 3 -5.8342E-01 4.7656E-01 -1.8308E+00 ATOM 7 O DYNAMIC CHARGE -1.731129 1 2 3 1 -1.8907E+00 -4.5603E-01 -5.2182E-01 2 -4.9657E-01 -1.4719E+00 -3.6295E-01 3 -5.8342E-01 -4.7656E-01 -1.8308E+00 ATOM 8 O DYNAMIC CHARGE -1.731129 1 2 3 1 -1.1641E+00 7.7067E-02 -5.3419E-02 2 3.6533E-02 -2.1985E+00 6.3338E-01 3 -1.2101E-01 7.4354E-01 -1.8308E+00 ATOM 9 O DYNAMIC CHARGE -1.731129 1 2 3 1 -1.9891E+00 4.3977E-01 5.7523E-01 2 3.9923E-01 -1.3735E+00 -2.7043E-01 3 7.0443E-01 -2.6697E-01 -1.8308E+00 +++ SYMMETRY ADAPTION OF VIBRATIONAL MODES +++ SYMMETRY INFORMATION: K-LITTLE GROUP: CLASS TABLE, CHARACTER TABLE. IRREP-(DIMENSION, NO. IRREDUCIBLE SETS) [WARNINGS: (1) ONLY ACTIVE IRREPS ARE GENERATED AND LISTED. (2) ONLY RELEVANT CLASSES ARE CONSIDERED IN THE CHARACTER TABLE (3) SYMBOLS MAY NOT FULLY COINCIDE WITH THOSE FROM TEXT BOOKS] (P, D, RP, RD, STAND FOR PAIRING, DOUBLING, REAL PAIRING AND REAL DOUBLING OF THE IRREPS (SEE MANUAL)) CLASS | GROUP OPERATORS (SEE SYMMOPS KEYWORD) ------------------------------------------------------------------------ C3 | 2; 3; C2 | 4; 5; 6; IRREP/CLA E C3 C2 -------------------------- A1 | 1.00 1.00 1.00 A2 | 1.00 1.00 -1.00 E | 2.00 -1.00 0.00 A1 -(1, 4); A2 -(1, 5); E -(2, 9); BORN TENSOR COMPONENTS IN THE NORMAL MODE BASIS MODE X Y Z 1 0.00000 0.00000 -0.04759 2 -0.03031 0.01750 0.00000 3 -0.01750 -0.03031 0.00000 4 0.00476 -0.00275 0.00000 5 0.00275 0.00476 0.00000 6 0.00000 0.00000 0.00000 7 0.09025 -0.05211 0.00000 8 0.05211 0.09025 0.00000 9 0.00000 0.00000 0.00000 10 0.00000 0.00000 0.48227 11 0.31441 -0.18152 0.00000 12 0.18152 0.31441 0.00000 13 -0.61130 0.35294 0.00000 14 -0.35294 -0.61130 0.00000 15 0.00000 0.00000 0.00000 16 0.00000 0.00000 -0.66625 17 0.16285 -0.09402 0.00000 18 0.09402 0.16285 0.00000 19 0.00000 0.00000 -0.42014 20 -0.37526 0.21666 0.00000 21 -0.21666 -0.37526 0.00000 22 -1.12358 0.64870 0.00000 23 -0.64870 -1.12358 0.00000 24 0.00000 0.00000 1.37257 25 0.00000 0.00000 0.00000 26 -0.16657 0.09617 0.00000 27 -0.09617 -0.16657 0.00000 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH EIGENVALUES (EIGV) OF THE MASS WEIGHTED HESSIAN MATRIX AND HARMONIC FREQUENCIES. IRREP LABELS REFER TO SYMMETRY REPRESENTATION ANALYSIS; A AND I INDICATE WHETHER THE MODE IS ACTIVE OR INACTIVE, RESPECTIVELY, FOR IR AND RAMAN; IR INTENSITIES IN BRACKETS. CONVERSION FACTORS FOR FREQUENCIES: 1 CM**(-1) = 0.2194746E+06 HARTREE 1 THZ = 0.2997925E-01 CM**(-1) HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MODES EIGV FREQUENCIES IRREP IR INTENS RAMAN (HARTREE**2) (CM**-1) (THZ) (KM/MOL) 1- 1 -0.7439E-10 -1.8930 -0.0567 (A2 ) A ( 2.21) I 2- 3 -0.2485E-11 -0.3460 -0.0104 (E ) A ( 2.39) A 4- 5 0.4283E-06 143.6263 4.3058 (E ) A ( 0.06) A 6- 6 0.1002E-05 219.7171 6.5870 (A1 ) I ( 0.00) A 7- 8 0.1706E-05 286.6552 8.5937 (E ) A ( 21.17) A 9- 9 0.3054E-05 383.5425 11.4983 (A1 ) I ( 0.00) A 10- 10 0.3251E-05 395.6940 11.8626 (A2 ) A ( 226.73) I 11- 12 0.3811E-05 428.4689 12.8452 (E ) A ( 256.98) A 13- 14 0.5039E-05 492.6824 14.7702 (E ) A ( 971.46) A 15- 15 0.5254E-05 503.0592 15.0813 (A1 ) I ( 0.00) A 16- 16 0.6169E-05 545.1392 16.3429 (A2 ) A ( 432.73) I 17- 18 0.1141E-04 741.4355 22.2277 (E ) A ( 68.94) A 19- 19 0.1411E-04 824.4370 24.7160 (A2 ) A ( 172.08) I 20- 21 0.1493E-04 848.1478 25.4268 (E ) A ( 366.09) A 22- 23 0.2630E-04 1125.4837 33.7412 (E ) A ( 3281.89) A 24- 24 0.2660E-04 1132.0128 33.9369 (A2 ) A ( 1836.59) I 25- 25 0.2700E-04 1140.4730 34.1905 (A1 ) I ( 0.00) A 26- 27 0.3165E-04 1234.6791 37.0147 (E ) A ( 72.13) A NORMAL MODES NORMALIZED TO CLASSICAL AMPLITUDES FREQ(CM**-1) -1.89 -0.35 -0.35 143.63 143.63 219.72 AT. 1 SI X -0.0003 -1.2041 -0.6952 -0.0178 0.0116 0.0304 Y -0.0005 0.6952 -1.2041 0.0103 0.0201 -0.0176 Z 0.5954 0.0000 0.0006 0.0000 0.0086 0.0000 AT. 2 SI X 0.0006 -1.2041 -0.6952 0.0201 0.0116 0.0000 Y 0.0000 0.6952 -1.2041 0.0103 -0.0178 0.0351 Z 0.5954 -0.0006 -0.0003 -0.0075 -0.0043 0.0000 AT. 3 SI X -0.0003 -1.2041 -0.6952 0.0011 -0.0212 -0.0304 Y 0.0005 0.6952 -1.2041 -0.0225 0.0011 -0.0176 Z 0.5954 0.0006 -0.0003 0.0075 -0.0043 0.0000 AT. 4 O X -0.0010 -1.2055 -0.6953 -0.0771 0.0076 -0.0144 Y -0.0008 0.6953 -1.2044 -0.0258 0.0553 -0.0530 Z 0.5939 0.0013 -0.0004 0.0509 -0.0651 0.0402 AT. 5 O X 0.0012 -1.2047 -0.6948 0.0143 0.0786 0.0531 Y -0.0005 0.6958 -1.2052 0.0452 -0.0361 0.0140 Z 0.5939 -0.0003 0.0013 0.0309 0.0767 0.0402 AT. 6 O X -0.0001 -1.2047 -0.6958 0.0301 -0.0361 -0.0386 Y 0.0013 0.6948 -1.2052 -0.0695 -0.0519 0.0390 Z 0.5939 -0.0010 -0.0009 -0.0818 -0.0116 0.0402 AT. 7 O X -0.0001 -1.2049 -0.6954 -0.0162 0.0441 0.0386 Y -0.0013 0.6963 -1.2044 0.0797 0.0342 0.0390 Z 0.5939 -0.0013 -0.0004 -0.0509 -0.0651 -0.0402 AT. 8 O X -0.0010 -1.2049 -0.6963 -0.0320 -0.0706 0.0144 Y 0.0008 0.6954 -1.2044 -0.0350 0.0500 -0.0530 Z 0.5939 0.0003 0.0013 -0.0309 0.0767 -0.0402 AT. 9 O X 0.0012 -1.2041 -0.6959 0.0752 -0.0269 -0.0531 Y 0.0005 0.6958 -1.2052 0.0087 -0.0572 0.0140 Z 0.5939 0.0010 -0.0009 0.0818 -0.0116 -0.0402 FREQ(CM**-1) 286.66 286.66 383.54 395.69 428.47 428.47 AT. 1 SI X -0.0020 0.0066 -0.0390 0.0033 -0.0097 0.0182 Y 0.0012 0.0114 0.0225 0.0057 0.0056 0.0314 Z 0.0000 0.0284 0.0000 0.0195 0.0000 -0.0221 AT. 2 SI X 0.0114 0.0066 0.0000 -0.0066 0.0314 0.0182 Y 0.0012 -0.0020 -0.0450 0.0000 0.0056 -0.0097 Z -0.0246 -0.0142 0.0000 0.0195 0.0192 0.0111 AT. 3 SI X 0.0047 -0.0050 0.0390 0.0033 0.0109 -0.0175 Y -0.0104 0.0047 0.0225 -0.0057 -0.0300 0.0109 Z 0.0246 -0.0142 0.0000 0.0195 -0.0192 0.0111 AT. 4 O X 0.0191 -0.0789 -0.0203 0.0458 -0.0151 -0.0268 Y -0.0150 0.0069 0.0043 0.0203 0.0230 0.0184 Z 0.0300 0.0115 0.0327 -0.0170 -0.0482 -0.0046 AT. 5 O X -0.0307 -0.0137 0.0065 -0.0405 0.0084 -0.0095 Y 0.0501 0.0567 -0.0197 0.0295 0.0404 -0.0051 Z -0.0249 0.0202 0.0327 -0.0170 0.0281 -0.0394 AT. 6 O X 0.0506 -0.0032 0.0139 -0.0053 0.0117 -0.0385 Y 0.0607 -0.0246 0.0155 -0.0498 0.0114 -0.0083 Z -0.0050 -0.0317 0.0327 -0.0170 0.0201 0.0441 AT. 7 O X 0.0226 0.0454 -0.0139 -0.0053 -0.0275 0.0294 Y -0.0090 -0.0649 0.0155 0.0498 0.0015 -0.0140 Z -0.0300 0.0115 -0.0327 -0.0170 0.0482 -0.0046 AT. 8 O X -0.0588 0.0560 0.0203 0.0458 -0.0308 0.0004 Y 0.0015 0.0165 0.0043 -0.0203 -0.0275 -0.0107 Z 0.0249 0.0202 -0.0327 -0.0170 -0.0281 -0.0394 AT. 9 O X -0.0272 -0.0198 -0.0065 -0.0405 -0.0040 0.0120 Y -0.0742 -0.0151 -0.0197 -0.0295 -0.0158 -0.0375 Z 0.0050 -0.0317 -0.0327 -0.0170 -0.0201 0.0441 FREQ(CM**-1) 492.68 492.68 503.06 545.14 741.44 741.44 AT. 1 SI X -0.0152 -0.0138 -0.0107 -0.0074 -0.0073 0.0083 Y 0.0088 -0.0239 0.0062 -0.0128 0.0042 0.0144 Z 0.0000 0.0130 0.0000 -0.0203 0.0000 0.0494 AT. 2 SI X -0.0239 -0.0138 0.0000 0.0148 0.0144 0.0083 Y 0.0088 -0.0152 -0.0123 0.0000 0.0042 -0.0073 Z -0.0113 -0.0065 0.0000 -0.0203 -0.0428 -0.0247 AT. 3 SI X -0.0196 -0.0063 0.0107 -0.0074 0.0035 -0.0105 Y 0.0163 -0.0196 0.0062 0.0128 -0.0145 0.0035 Z 0.0113 -0.0065 0.0000 -0.0203 0.0428 -0.0247 AT. 4 O X 0.0365 -0.0025 0.0456 0.0275 -0.0048 0.0137 Y 0.0151 0.0192 -0.0085 -0.0260 0.0242 0.0027 Z -0.0111 -0.0441 0.0146 0.0178 -0.0018 0.0118 AT. 5 O X 0.0290 -0.0195 -0.0154 0.0088 0.0173 -0.0115 Y -0.0019 0.0267 0.0437 0.0369 -0.0009 -0.0193 Z 0.0438 0.0125 0.0146 0.0178 -0.0093 -0.0075 AT. 6 O X 0.0181 -0.0044 -0.0301 -0.0363 -0.0156 -0.0180 Y 0.0131 0.0377 -0.0352 -0.0108 -0.0075 0.0135 Z -0.0327 0.0317 0.0146 0.0178 0.0111 -0.0043 AT. 7 O X 0.0052 0.0179 0.0301 -0.0363 -0.0234 -0.0045 Y -0.0392 0.0075 -0.0352 0.0108 -0.0079 0.0132 Z 0.0111 -0.0441 -0.0146 0.0178 0.0018 0.0118 AT. 8 O X 0.0161 0.0329 -0.0456 0.0275 0.0094 -0.0110 Y -0.0242 -0.0035 -0.0085 0.0260 -0.0145 -0.0196 Z -0.0438 0.0125 -0.0146 0.0178 0.0093 -0.0075 AT. 9 O X -0.0023 0.0348 0.0154 0.0088 -0.0013 0.0207 Y -0.0222 0.0150 0.0437 -0.0369 0.0172 -0.0089 Z 0.0327 0.0317 -0.0146 0.0178 -0.0111 -0.0043 FREQ(CM**-1) 824.44 848.15 848.15 1125.48 1125.48 1132.01 AT. 1 SI X 0.0196 -0.0393 0.0107 -0.0094 -0.0107 0.0025 Y 0.0340 0.0227 0.0185 0.0054 -0.0186 0.0042 Z -0.0094 0.0000 -0.0107 0.0000 0.0054 0.0167 AT. 2 SI X -0.0393 0.0185 0.0107 -0.0186 -0.0107 -0.0049 Y 0.0000 0.0227 -0.0393 0.0054 -0.0094 0.0000 Z -0.0094 0.0093 0.0054 -0.0047 -0.0027 0.0167 AT. 3 SI X 0.0196 -0.0104 -0.0393 -0.0140 -0.0028 0.0025 Y -0.0340 -0.0273 -0.0104 0.0134 -0.0140 -0.0042 Z -0.0094 -0.0093 0.0054 0.0047 -0.0027 0.0167 AT. 4 O X 0.0034 0.0166 0.0107 -0.0049 0.0015 -0.0012 Y -0.0038 -0.0119 -0.0053 -0.0168 0.0270 -0.0250 Z 0.0083 0.0081 0.0061 -0.0132 0.0221 -0.0147 AT. 5 O X 0.0016 -0.0004 0.0021 0.0124 0.0267 0.0223 Y 0.0048 -0.0204 0.0116 0.0085 0.0097 0.0115 Z 0.0083 -0.0093 0.0040 -0.0126 -0.0225 -0.0147 AT. 6 O X -0.0050 0.0007 0.0211 0.0256 -0.0008 -0.0211 Y -0.0010 -0.0015 0.0105 -0.0191 -0.0035 0.0135 Z 0.0083 0.0012 -0.0101 0.0258 0.0004 -0.0147 AT. 7 O X -0.0050 0.0186 -0.0099 0.0121 0.0226 -0.0211 Y 0.0010 -0.0084 0.0066 0.0126 0.0147 -0.0135 Z 0.0083 -0.0081 0.0061 0.0132 0.0221 -0.0147 AT. 8 O X 0.0034 0.0175 0.0090 -0.0012 -0.0049 -0.0012 Y 0.0038 0.0106 0.0076 -0.0150 0.0280 0.0250 Z 0.0083 0.0093 0.0040 0.0126 -0.0225 -0.0147 AT. 9 O X 0.0016 0.0016 -0.0014 0.0293 -0.0026 0.0223 Y -0.0048 0.0002 0.0235 -0.0127 -0.0025 -0.0115 Z 0.0083 -0.0012 -0.0101 -0.0258 0.0004 -0.0147 FREQ(CM**-1) 1140.47 1234.68 1234.68 AT. 1 SI X 0.0143 -0.0006 -0.0024 Y -0.0083 0.0003 -0.0041 Z 0.0000 0.0000 -0.0178 AT. 2 SI X 0.0000 -0.0041 -0.0024 Y 0.0165 0.0003 -0.0006 Z 0.0000 0.0155 0.0089 AT. 3 SI X -0.0143 -0.0023 0.0007 Y -0.0083 0.0034 -0.0023 Z 0.0000 -0.0155 0.0089 AT. 4 O X 0.0023 0.0036 0.0008 Y 0.0228 0.0280 0.0175 Z 0.0183 0.0214 0.0130 AT. 5 O X -0.0209 0.0265 -0.0148 Y -0.0094 0.0124 -0.0054 Z 0.0183 -0.0220 0.0121 AT. 6 O X 0.0186 0.0016 -0.0268 Y -0.0134 0.0004 0.0196 Z 0.0183 0.0005 -0.0251 AT. 7 O X -0.0186 -0.0225 0.0148 Y -0.0134 -0.0172 0.0095 Z -0.0183 -0.0214 0.0130 AT. 8 O X -0.0023 0.0025 0.0027 Y 0.0228 -0.0292 -0.0155 Z -0.0183 0.0220 0.0121 AT. 9 O X 0.0209 0.0004 0.0304 Y -0.0094 -0.0015 -0.0134 Z -0.0183 -0.0005 -0.0251 ******************************************************************************* VIBRATIONAL TEMPERATURES (K) [MODE NUMBER;IRREP] TO MODES 206.6 [ 4;E ] 206.6 [ 5;E ] 316.1 [ 6;A1 ] 412.4 [ 7;E ] 412.4 [ 8;E ] 551.8 [ 9;A1 ] 569.3 [ 10;A2 ] 616.5 [ 11;E ] 616.5 [ 12;E ] 708.9 [ 13;E ] 708.9 [ 14;E ] 723.8 [ 15;A1 ] 784.3 [ 16;A2 ] 1066.8 [ 17;E ] 1066.8 [ 18;E ] 1186.2 [ 19;A2 ] 1220.3 [ 20;E ] 1220.3 [ 21;E ] 1619.3 [ 22;E ] 1619.3 [ 23;E ] 1628.7 [ 24;A2 ] 1640.9 [ 25;A1 ] 1776.4 [ 26;E ] 1776.4 [ 27;E ] ******************************************************************************* HARMONIC VIBRATIONAL CONTRIBUTIONS TO THERMODYNAMIC FUNCTIONS AT GIVEN TEMPERATURE AND PRESSURE: (EL = ELECTRONIC ENERGY E0 = ZERO-POINT ENERGY ET = THERMAL CONTRIBUTION TO THE VIBRATIONAL ENERGY PV = PRESSURE * VOLUME TS = TEMPERATURE * ENTROPY) AU/CELL EV/CELL KJ/MOL EL : -1316.702800891500 -35829.304738912462 -3457002.71656060 E0 : 0.035873013240 0.976154316995 94.18458299 ******************************************************************************* THERMODYNAMIC FUNCTIONS WITH VIBRATIONAL CONTRIBUTIONS AT (T = 298.15 K, P = 0.10132500E+00 MPA): AU/CELL EV/CELL KJ/MOL ET : 0.005306548296 0.144398520226 13.93234059 PV : 0.000000000000 0.000000000000 0.00000000 TS : 0.008596146154 0.233913028746 22.56917855 ET+PV-TS : -0.003289597857 -0.089514508521 -8.63683796 EL+E0+ET+PV-TS: -1316.670217476117 -35828.418099103990 -3456917.16881556 OTHER THERMODINAMIC FUNCTIONS: mHARTREE/(CELL*K) mEV/(CELL*K) J/(MOL*K) ENTROPY : 0.028831615474 0.784548142701 75.69739576 HEAT CAPACITY : 0.038890557560 1.058265872415 102.10714449 ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 0.12 TCPU 0.10 EEEEEEEEEE TERMINATION DATE 31 08 2006 TIME 10:49:00.4 NODE 0 CPU TIME = 0.104 TOTAL CPU TIME = 0.104 Thu Aug 31 10:49:01 CEST 2006 total 92 -rw-r--r-- 1 test users 73 2006-08-31 10:49 ERROR -rw-r--r-- 1 test users 1000 2006-08-31 10:49 fort.10.pe0 -rw-r--r-- 1 test users 0 2006-08-31 10:49 fort.11.pe0 -rw-r--r-- 1 test users 0 2006-08-31 10:49 fort.12 -rw-r--r-- 1 test users 2772 2006-08-31 10:49 fort.19.pe0 -rw-r--r-- 1 test users 0 2006-08-31 10:49 fort.1.pe0 -rw-r--r-- 1 test users 0 2006-08-31 10:49 fort.20 lrwxrwxrwx 1 test users 48 2006-08-31 10:49 fort.33 -> /home/test/crytest/aqua/qua_hf_2d_2_f_ir-int.xyz -rw-r--r-- 1 test users 0 2006-08-31 10:49 fort.38.pe0 -rw-r--r-- 1 test users 0 2006-08-31 10:49 fort.3.pe0 -rw-r--r-- 1 test users 0 2006-08-31 10:49 fort.40.pe0 -rw-r--r-- 1 test users 0 2006-08-31 10:49 fort.83.pe0 -rw-r--r-- 1 test users 0 2006-08-31 10:49 fort.84.pe0 -rw-r--r-- 1 test users 0 2006-08-31 10:49 fort.8.pe0 -rw-r--r-- 1 test users 0 2006-08-31 10:49 fort.9 -rw-r--r-- 1 test users 0 2006-08-31 10:49 fort.95.pe0 -rw-r--r-- 1 test users 0 2006-08-31 10:49 fort.96.pe0 -rw-r--r-- 1 test users 5840 2006-08-31 10:49 fort.97 -rw-r--r-- 1 test users 51895 2006-08-31 10:49 FREQINFO.DAT -rw-r--r-- 1 test users 957 2006-08-31 10:49 INPUT lrwxrwxrwx 1 test users 49 2006-08-31 10:49 OPTAT.LOG -> /home/test/crytest/aqua/qua_hf_2d_2_f_ir-int.out3 -rw-r--r-- 1 test users 15492 2006-08-31 10:49 OPTHESS.DAT lrwxrwxrwx 1 test users 49 2006-08-31 10:49 SCFOUT.LOG -> /home/test/crytest/aqua/qua_hf_2d_2_f_ir-int.out2