******************************************************************************* * * * 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 27 02 2007 TIME 09:37:40.6 MOLECULAR CALCULATION POINT GROUP N. 1 : 1 OR C1 CORRESPONDING SPACE GROUP : P 1 NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 3 INPUT COORDINATES ATOM AT. N. COORDINATES 1 1 0.000000000000E+00 0.000000000000E+00 -8.419930692000E-01 2 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 3 1 0.000000000000E+00 0.000000000000E+00 8.419930692000E-01 COORDINATES OF THE EQUIVALENT ATOMS (ANGSTROMS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 1 H 0.00000000000E+00 3.15675983481E-33 -8.41993069200E-01 2 2 1 1 H 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 3 3 1 1 H 0.00000000000E+00 -3.15675983481E-33 8.41993069200E-01 NUMBER OF SYMMETRY OPERATORS : 1 ******************************************************************************* * GEOMETRY MANIPULATION - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* **** 1 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 GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 0 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 3 ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 T 1 H 0.000000000000E+00 3.156759834814E-33 -8.419930692000E-01 2 T 1 H 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 3 T 1 H 0.000000000000E+00 -3.156759834814E-33 8.419930692000E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT INTRACELL NUCLEAR REPULSION (A.U.) 1.5712041691827E+00 BASIS SET INPUT - INSERT KEYWORD 'PRINT' TO PRINT BS INFORMATION ******************************************************************************* N. OF ATOMS PER CELL 3 COULOMB OVERLAP TOL (T1) 10** -6 NUMBER OF SHELLS 3 COULOMB PENETRATION TOL (T2) 10** -6 NUMBER OF AO 3 EXCHANGE OVERLAP TOL (T3) 10** -6 N. OF ELECTRONS PER CELL 3 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -6 CORE ELECTRONS PER CELL 0 EXCHANGE PSEUDO OVP (P(G)) (T5) 10**-12 N. OF SYMMETRY OPERATORS 1 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 ******************************************************************************* 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 DISK SPACE FOR EIGENVECTORS (FTN 10) 9 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS DISABLED DIMENSIONS P(G)= 9 F(G)= 6 P(G),F(G) (IRR) 6 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 1 INFORMATION **** GENBUF **** COULOMB BIPO BUFFER LENGTH (WORDS) = 150 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.00 TCPU 0.00 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 H 1 0.8420 1.5911 2 H 0 0 0 1 H 1 1.6840 3.1823 3 H 0 0 0 2 H 2 0.8420 1.5911 1 H 0 0 0 3 H 0 0 0 3 H 1 0.8420 1.5911 2 H 0 0 0 3 H 1 1.6840 3.1823 1 H 0 0 0 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 6 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.01 TCPU 0.00 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 135 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONIRR TELAPSE 0.01 TCPU 0.01 GAUSS70 FOR COULOMB GAUSS70 FOR EXCHANGE **SHELL_ORTHODOX** SPACE FOR BIEL. INTEGRALS 1 BUFFERS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHLC TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMAD TELAPSE 0.01 TCPU 0.01 EEEEEEEEEE INT_CALC TERMINATION DATE 27 02 2007 TIME 09:37:40.7 ******************************************************************************* CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 0.01 TCPU 0.01 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTIONS ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 1.0 1 -4.986545261E-01 5.099614011E-01 -1.977827979E+00 0.0E+00 NUCLEAR CHARGE 1.0 SYMMETRY SPECIES S NUMBER OF PRIMITIVE GTOS 4 NUMBER OF CONTRACTED GTOS 1 NUMBER OF CLOSED SHELLS 0 OPEN SHELL OCCUPATION 1 FINAL RESULTS OBTAINED AT ITERATION NO. 1 TOTAL ENERGY POTENTIAL ENERGY KINETIC ENERGY VIRIAL THEOREM -4.9865452609E-01 -1.0086159272E+00 5.0996140115E-01 -1.9778279787E+00 ORBITAL ENERGIES AND EIGENVECTORS OF SYMMETRY S -0.18151 ------------ 1.00000 OVERLAP MATRIX 1.00000 POTENTIAL MATRIX 1.00861593 TOTAL DENSITY MATRIX 1.00000 OPEN SHELL DENSITY MATRIX 1.00000 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 1.0000000 1.0000000 1.0000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.01 TCPU 0.01 CYC 0 ETOT(AU) -1.355521381023E+00 DETOT -1.36E+00 DP 1.00E+00 PX 2.19-314 ALPHA ELECTRONS - EIGENVALUES 1( 0 0 0) -6.9889E-01 -1.2487E-01 6.4401E-01 +++ HAMILTONIAN EIGENVECTORS +++ K= 1 1 2 3 1 0.3013 -0.8413 1.186 2 0.5518 0.000 -1.888 3 0.3013 0.8413 1.186 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.01 TCPU 0.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.249E-01 (RES. CHARGE 0.00E+00;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.01 TCPU 0.01 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 0.9651657 1.0696686 0.9651657 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.01 TCPU 0.01 CYC 1 ETOT(AU) -1.415141026735E+00 DETOT -5.96E-02 DP 1.00E+00 PX 2.19-314 ALPHA ELECTRONS - EIGENVALUES 1( 0 0 0) -6.9027E-01 -1.5363E-01 6.5959E-01 +++ HAMILTONIAN EIGENVECTORS +++ K= 1 1 2 3 1 0.2939 -0.8413 1.187 2 0.5637 0.000 -1.885 3 0.2939 0.8413 1.187 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.01 TCPU 0.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.536E-01 (RES. CHARGE 0.00E+00;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.01 TCPU 0.01 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 0.9528389 1.0943222 0.9528389 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.01 TCPU 0.01 CYC 2 ETOT(AU) -1.415356092362E+00 DETOT -2.15E-04 DP 1.25E-02 PX 2.64E-02 ALPHA ELECTRONS - EIGENVALUES 1( 0 0 0) -6.8697E-01 -1.6149E-01 6.6504E-01 +++ HAMILTONIAN EIGENVECTORS +++ K= 1 1 2 3 1 0.2908 -0.8413 1.188 2 0.5686 0.000 -1.883 3 0.2908 0.8413 1.188 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.01 TCPU 0.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.615E-01 (RES. CHARGE 0.00E+00;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.01 TCPU 0.01 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 0.9476957 1.1046086 0.9476957 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.01 TCPU 0.01 CYC 3 ETOT(AU) -1.415393646653E+00 DETOT -3.76E-05 DP 5.25E-03 PX 1.12E-02 ALPHA ELECTRONS - EIGENVALUES 1( 0 0 0) -6.8567E-01 -1.6352E-01 6.6698E-01 +++ HAMILTONIAN EIGENVECTORS +++ K= 1 1 2 3 1 0.2894 -0.8413 1.188 2 0.5707 0.000 -1.883 3 0.2894 0.8413 1.188 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.01 TCPU 0.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.635E-01 (RES. CHARGE 0.00E+00;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.01 TCPU 0.01 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 0.9455422 1.1089156 0.9455422 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 0.01 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.01 TCPU 0.01 CYC 4 ETOT(AU) -1.415400237305E+00 DETOT -6.59E-06 DP 2.20E-03 PX 4.70E-03 ALPHA ELECTRONS - EIGENVALUES 1( 0 0 0) -6.8515E-01 -1.6399E-01 6.6769E-01 +++ HAMILTONIAN EIGENVECTORS +++ K= 1 1 2 3 1 0.2889 -0.8413 1.189 2 0.5715 0.000 -1.883 3 0.2889 0.8413 1.189 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.01 TCPU 0.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.640E-01 (RES. CHARGE 0.00E+00;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.01 TCPU 0.01 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 0.9446396 1.1107209 0.9446396 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.02 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 0.02 TCPU 0.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.02 TCPU 0.01 CYC 5 ETOT(AU) -1.415401395757E+00 DETOT -1.16E-06 DP 9.25E-04 PX 1.98E-03 ALPHA ELECTRONS - EIGENVALUES 1( 0 0 0) -6.8493E-01 -1.6408E-01 6.6796E-01 +++ HAMILTONIAN EIGENVECTORS +++ K= 1 1 2 3 1 0.2887 -0.8413 1.189 2 0.5719 0.000 -1.882 3 0.2887 0.8413 1.189 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.02 TCPU 0.02 POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.641E-01 (RES. CHARGE 0.00E+00;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.02 TCPU 0.02 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 0.9442610 1.1114779 0.9442610 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.02 TCPU 0.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 0.02 TCPU 0.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.02 TCPU 0.02 CYC 6 ETOT(AU) -1.415401599479E+00 DETOT -2.04E-07 DP 3.88E-04 PX 8.30E-04 ALPHA ELECTRONS - EIGENVALUES 1( 0 0 0) -6.8485E-01 -1.6408E-01 6.6806E-01 +++ HAMILTONIAN EIGENVECTORS +++ K= 1 1 2 3 1 0.2886 -0.8413 1.189 2 0.5720 0.000 -1.882 3 0.2886 0.8413 1.189 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.02 TCPU 0.02 POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.641E-01 (RES. CHARGE 0.00E+00;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.02 TCPU 0.02 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 0.9441023 1.1117954 0.9441023 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.02 TCPU 0.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 0.02 TCPU 0.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.02 TCPU 0.02 CYC 7 ETOT(AU) -1.415401635310E+00 DETOT -3.58E-08 DP 1.63E-04 PX 3.48E-04 ALPHA ELECTRONS - EIGENVALUES 1( 0 0 0) -6.8481E-01 -1.6407E-01 6.6810E-01 +++ HAMILTONIAN EIGENVECTORS +++ K= 1 1 2 3 1 0.2885 -0.8413 1.189 2 0.5721 0.000 -1.882 3 0.2885 0.8413 1.189 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.02 TCPU 0.02 POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.641E-01 (RES. CHARGE 0.00E+00;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.02 TCPU 0.02 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 0.9440357 1.1119285 0.9440357 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.02 TCPU 0.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 0.02 TCPU 0.02 +++ ENERGIES IN A.U. +++ ::: EXT EL-POLE : L = 0 0.0000000000000E+00 ::: EXT EL-POLE : L = 1 0.0000000000000E+00 ::: EXT EL-POLE : L = 2 0.0000000000000E+00 ::: EXT EL-POLE : L = 3 0.0000000000000E+00 ::: EXT EL-POLE : L = 4 0.0000000000000E+00 ::: EXT EL-SPHEROPOLE 0.0000000000000E+00 ::: BIELET ZONE E-E 1.4529660964478E+00 ::: TOTAL E-E 1.4529660964478E+00 ::: TOTAL E-N + N-E -5.8880888524737E+00 ::: TOTAL N-N 1.5712041691827E+00 ::: KINETIC ENERGY 1.4485169452312E+00 ::: TOTAL ENERGY -1.4154016416121E+00 ::: VIRIAL COEFFICIENT 1.0115629347046E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.02 TCPU 0.02 CYC 8 ETOT(AU) -1.415401641612E+00 DETOT -6.30E-09 DP 1.63E-04 PX 3.48E-04 === SCF ENDED -CONVERGENCE ON ENERGY E(AU) -1.4154016416121E+00 CYCLES 8 TOTAL ENERGY(HF)(AU)( 8) -1.4154016416121E+00 DE-6.3E-09 DP 1.6E-04 PX 3.5E-04 FINAL EIGENVALUES (A.U.) (LABELS REFER TO SYMMETRY CLASSIFICATION) 1 ( 0 0 0) -6.8481E-01( 1) -1.6407E-01( 1) 6.6810E-01( 1) FINAL EIGENVECTORS 1 ( 0 0 0) 1 2 3 1 0.2886 -0.8413 1.189 2 0.5720 0.000 -1.882 3 0.2886 0.8413 1.189 EIGENVECTORS IN FORTRAN UNIT 8 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 0.02 TCPU 0.02 EEEEEEEEEE TERMINATION DATE 27 02 2007 TIME 09:37:40.7