Date: 2018-03-12 16:34:09 Running on: compute-0-4 Temporary directory: /chemtemp/CRY_26025 Executable: /share/apps/chem/crystal/c17/bin/v1_0_1/Pcrystal Output: /home/antti/work/opetus/feco5/feco5_pbe0_tzvp_fq.o Input data feco5_pbe0_tzvp_fq.d12 Fe(CO)5 MOLECULE 38 5 26 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 6 1.791537294733E+00 0.000000000000E+00 0.000000000000E+00 8 2.929410083283E+00 0.000000000000E+00 0.000000000000E+00 6 0.000000000000E+00 0.000000000000E+00 1.802527467905E+00 8 0.000000000000E+00 0.000000000000E+00 2.936894695873E+00 FREQCALC NUMDERIV 2 INTENS INTRAMAN INTCPHF ENDINTCPHF IRSPEC DAMPFAC 8 ENDIRSPEC RAMSPEC DAMPFAC 8 VOIGT 0.5 ENDRAMSPEC RAMANEXP 298.15 632.8 ENDFREQ ENDGEOM 6 7 0 0 6 2.0 1.0 13575.349682 0.22245814352E-03 2035.2333680 0.17232738252E-02 463.22562359 0.89255715314E-02 131.20019598 0.35727984502E-01 42.853015891 0.11076259931 15.584185766 0.24295627626 0 0 2 2.0 1.0 6.2014220319 0.41440263448 2.5635353470 0.23744968655 0 0 1 0.0 1.0 0.61801563857 1.0000000000 0 1 1 0.0 1.0 0.20000000000 1.0 1.0 0 2 3 2.0 1.0 32.126170250 0.53333657805E-02 7.2898846165 0.35864109092E-01 2.1593634335 0.14215873329 0 2 1 0.0 1.0 0.69577170992 1.0000000000 0 3 1 0.0 1.0 0.80000000000 1.0000000000 8 7 0 0 6 2.0 1.0 27032.382631 0.21726302465E-03 4052.3871392 0.16838662199E-02 922.32722710 0.87395616265E-02 261.24070989 0.35239968808E-01 85.354641351 0.11153519115 31.035035245 0.25588953961 0 0 2 2.0 1.0 12.271113873 0.39768730901 4.9159842006 0.24627849430 0 0 1 0.0 1.0 0.90086482370 1.0000000000 0 1 1 0.0 1.0 0.25000000000 1.0 1.0 0 2 4 4.0 1.0 75.300554155 0.60685103418E-02 17.743733858 0.41912575824E-01 5.5355828651 0.16153841088 2.0685535103 0.35706951311 0 2 1 0.0 1.0 0.78238772422 1.0000000000 0 3 1 0.0 1.0 1.2000000000 1.0000000000 26 12 0 0 8 2.0 1.0 300784.84637 .22806273096E-03 45088.970557 .17681788761E-02 10262.516317 .91927083490E-02 2905.2897293 .37355495807E-01 946.11487137 .12151108426 339.87832894 .28818881468 131.94425588 .41126612677 52.111494077 .21518583573 0 0 4 2.0 1.0 329.48839267 -.24745216477E-01 101.92332739 -.11683089050 16.240462745 .55293621136 6.8840675801 .53601640182 0 0 2 2.0 1.0 10.470693782 -.22912708577 1.7360039648 .71159319984 0 0 1 1.0 1.0 0.72577288979 1.0000000000 0 0 1 0.0 1.0 0.32 1.0000000000 0 1 1 0.0 1.0 0.14 1.0 1.0 0 2 6 6.0 1.0 1585.3959970 .23793960179E-02 375.38006499 .19253154755E-01 120.31816501 .90021836536E-01 44.788749031 .25798172356 17.829278584 .41492649744 7.2247153786 .24207474784 0 2 3 6.0 1.0 28.143219756 -.29041755152E-01 3.8743241412 .55312260343 1.5410752281 .96771136842 0 2 1 0.0 1.0 0.58285615250 1.0000000000 0 3 4 7.0 1.0 61.996675034 .11971972255E-01 17.873732552 .73210135410E-01 6.2744782934 .23103094314 2.3552337175 .39910706494 0 3 1 0.0 1.0 0.85432239901 .40203412228 0 3 1 0.0 1.0 0.27869254413 .21415606743 99 0 ENDBAS DFT PBE0 END TOLINTEG 8 8 8 8 16 MAXCYCLE 60 FMIXING 80 EXCHSIZE 30000000 BIPOSIZE 30000000 END Creating temporary directory /chemtemp/CRY_26025 on node compute-0-4.local PROCESS 0 OF 12 WORKING PROCESS 1 OF 12 WORKING PROCESS 2 OF 12 WORKING PROCESS 3 OF 12 WORKING PROCESS 5 OF 12 WORKING PROCESS 4 OF 12 WORKING PROCESS 6 OF 12 WORKING PROCESS 7 OF 12 WORKING PROCESS 8 OF 12 WORKING PROCESS 9 OF 12 WORKING PROCESS 10 OF 12 WORKING PROCESS 11 OF 12 WORKING ******************************************************************************* * * * CRYSTAL17 * * public : 1.0.1 - Feb 1st, 2017 * * HTTP://WWW.CRYSTAL.UNITO.IT * * * * MAIN AUTHORS * * * * R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), * * C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), * * K. DOLL(5), N.M. HARRISON(2,6), I.J. BUSH(7), Ph. D'ARCO(8), * * M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8), L. MASCHIO(1,11), A. ERBA(1,11) * * M. RE'RAT(14), S. CASASSA(1,11) * * * * CONTRIBUTIONS TO THE CODE HAVE ALSO BEEN GIVEN BY * * * * M. FERRABONE(1,11), M. DE LA PIERRE(1,11), M. FERRERO(1,11), * * J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), * * B. KIRTMAN(15), V. LACIVITA(1,11), R. DEMICHELIS(1,16) * * G. BRANDEBURG(17), S. SALUSTRO(1,11), G. SANSONE(1,11) * * M.T. RUGGIERO(18) * * * * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - STFC DARESBURY (UK) * * (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) * * (5) UNIVERSITAET STUTTGART- STUTTGART (GERMANY) * * (6) IMPERIAL COLLEGE - LONDON (UK) * * (7) OXFORD E-RESEARCH CENTRE - OXFORD (UK) * * (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) * * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * *(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) * *(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * *(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) * *(13) UNIVERSITY OF TROMSO - TROMSO (NORWAY) * *(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) * *(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) * *(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) * *(17) UNIVERSITY COLLEGE LONDON - LONDON (UK) * *(18) CAMBRIDGE UNIVERSITY - CAMBRIDGE (UK) * * * ******************************************************************************* EEEEEEEEEE STARTING DATE 12 03 2018 TIME 16:34:10.0 Fe(CO)5 MOLECULAR CALCULATION POINT GROUP N. 38 : -6M2 OR D3H CORRESPONDING SPACE GROUP : P -6 M 2 NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 5 INPUT COORDINATES ATOM AT. N. COORDINATES 1 26 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 6 1.791537294733E+00 0.000000000000E+00 0.000000000000E+00 3 8 2.929410083283E+00 0.000000000000E+00 0.000000000000E+00 4 6 0.000000000000E+00 0.000000000000E+00 1.802527467905E+00 5 8 0.000000000000E+00 0.000000000000E+00 2.936894695873E+00 COORDINATES OF THE EQUIVALENT ATOMS (ANGSTROMS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 26 FE 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 2 2 1 6 C 1.79153729473E+00 0.00000000000E+00 0.00000000000E+00 3 2 2 6 C -8.95768647367E-01 1.55151680907E+00 0.00000000000E+00 4 2 3 6 C -8.95768647367E-01 -1.55151680907E+00 0.00000000000E+00 5 3 1 8 O 2.92941008328E+00 0.00000000000E+00 0.00000000000E+00 6 3 2 8 O -1.46470504164E+00 2.53694355023E+00 0.00000000000E+00 7 3 3 8 O -1.46470504164E+00 -2.53694355023E+00 0.00000000000E+00 8 4 1 6 C 0.00000000000E+00 0.00000000000E+00 1.80252746791E+00 9 4 2 6 C 0.00000000000E+00 0.00000000000E+00 -1.80252746791E+00 10 5 1 8 O 0.00000000000E+00 0.00000000000E+00 2.93689469587E+00 11 5 2 8 O 0.00000000000E+00 0.00000000000E+00 -2.93689469587E+00 NUMBER OF SYMMETRY OPERATORS : 12 ******************************************************************************* * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP FRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQ FREQUENCY CALCULATION INFORMATION **** INPFREQ **** NUMERICAL DERIVATIVE OF GRADIENT OPTION 2 INFORMATION **** INPFREQ **** IR INTENSITIES EVALUATED THROUGH CPHF APPROACH INFORMATION **** IRSPEC **** IR SPECTRA CALCULATION REQUESTED INFORMATION **** RAMSPEC **** RAMAN SPECTRA CALCULATION REQUESTED INFORMATION **** INPFREQ **** NEW DEFAULT - IMPOSING ECKART CONDITIONS TO THE HESSIAN GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 0 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 5 - ATOMS IN THE UNIT CELL: 11 ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 T 6 C 1.791537294733E+00 0.000000000000E+00 0.000000000000E+00 3 F 6 C -8.957686473665E-01 1.551516809066E+00 0.000000000000E+00 4 F 6 C -8.957686473665E-01 -1.551516809066E+00 0.000000000000E+00 5 T 8 O 2.929410083283E+00 0.000000000000E+00 0.000000000000E+00 6 F 8 O -1.464705041641E+00 2.536943550225E+00 0.000000000000E+00 7 F 8 O -1.464705041641E+00 -2.536943550225E+00 0.000000000000E+00 8 T 6 C 0.000000000000E+00 0.000000000000E+00 1.802527467905E+00 9 F 6 C 0.000000000000E+00 0.000000000000E+00 -1.802527467905E+00 10 T 8 O 0.000000000000E+00 0.000000000000E+00 2.936894695873E+00 11 F 8 O 0.000000000000E+00 0.000000000000E+00 -2.936894695873E+00 T = ATOM BELONGING TO THE ASYMMETRIC UNIT **** 12 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS **** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME V INV ROTATION MATRICES TRANSLATORS 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 -0.50 -0.87 0.00 0.87 -0.50 0.00 0.00 0.00 1.00 0.00 0.00 0.00 3 2 -0.50 0.87 0.00 -0.87 -0.50 0.00 0.00 0.00 1.00 0.00 0.00 0.00 4 4 -0.50 -0.87 0.00 -0.87 0.50 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 5 5 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 6 6 -0.50 0.87 0.00 0.87 0.50 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 7 7 -0.50 0.87 0.00 0.87 0.50 0.00 0.00 0.00 1.00 0.00 0.00 0.00 8 8 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 9 9 -0.50 -0.87 0.00 -0.87 0.50 0.00 0.00 0.00 1.00 0.00 0.00 0.00 10 10 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 11 12 -0.50 0.87 0.00 -0.87 -0.50 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 12 11 -0.50 -0.87 0.00 0.87 -0.50 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 ******************************************************************************* LOCAL ATOMIC FUNCTIONS BASIS SET ******************************************************************************* ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 FE 0.000 0.000 0.000 1 S 3.008E+05 2.281E-04 0.000E+00 0.000E+00 4.509E+04 1.768E-03 0.000E+00 0.000E+00 1.026E+04 9.193E-03 0.000E+00 0.000E+00 2.905E+03 3.736E-02 0.000E+00 0.000E+00 9.461E+02 1.215E-01 0.000E+00 0.000E+00 3.399E+02 2.882E-01 0.000E+00 0.000E+00 1.319E+02 4.113E-01 0.000E+00 0.000E+00 5.211E+01 2.152E-01 0.000E+00 0.000E+00 2 S 3.295E+02-2.475E-02 0.000E+00 0.000E+00 1.019E+02-1.168E-01 0.000E+00 0.000E+00 1.624E+01 5.529E-01 0.000E+00 0.000E+00 6.884E+00 5.360E-01 0.000E+00 0.000E+00 3 S 1.047E+01-2.291E-01 0.000E+00 0.000E+00 1.736E+00 7.116E-01 0.000E+00 0.000E+00 4 S 7.258E-01 1.000E+00 0.000E+00 0.000E+00 5 S 3.200E-01 1.000E+00 0.000E+00 0.000E+00 6- 9 SP 1.400E-01 1.000E+00 1.000E+00 0.000E+00 10- 12 P 1.585E+03 0.000E+00 2.379E-03 0.000E+00 3.754E+02 0.000E+00 1.925E-02 0.000E+00 1.203E+02 0.000E+00 9.002E-02 0.000E+00 4.479E+01 0.000E+00 2.580E-01 0.000E+00 1.783E+01 0.000E+00 4.149E-01 0.000E+00 7.225E+00 0.000E+00 2.421E-01 0.000E+00 13- 15 P 2.814E+01 0.000E+00-2.904E-02 0.000E+00 3.874E+00 0.000E+00 5.531E-01 0.000E+00 1.541E+00 0.000E+00 9.677E-01 0.000E+00 16- 18 P 5.829E-01 0.000E+00 1.000E+00 0.000E+00 19- 23 D 6.200E+01 0.000E+00 0.000E+00 1.197E-02 1.787E+01 0.000E+00 0.000E+00 7.321E-02 6.274E+00 0.000E+00 0.000E+00 2.310E-01 2.355E+00 0.000E+00 0.000E+00 3.991E-01 24- 28 D 8.543E-01 0.000E+00 0.000E+00 4.020E-01 29- 33 D 2.787E-01 0.000E+00 0.000E+00 2.142E-01 2 C 3.386 0.000 0.000 34 S 1.358E+04 2.225E-04 0.000E+00 0.000E+00 2.035E+03 1.723E-03 0.000E+00 0.000E+00 4.632E+02 8.926E-03 0.000E+00 0.000E+00 1.312E+02 3.573E-02 0.000E+00 0.000E+00 4.285E+01 1.108E-01 0.000E+00 0.000E+00 1.558E+01 2.430E-01 0.000E+00 0.000E+00 35 S 6.201E+00 4.144E-01 0.000E+00 0.000E+00 2.564E+00 2.374E-01 0.000E+00 0.000E+00 36 S 6.180E-01 1.000E+00 0.000E+00 0.000E+00 37- 40 SP 2.000E-01 1.000E+00 1.000E+00 0.000E+00 41- 43 P 3.213E+01 0.000E+00 5.333E-03 0.000E+00 7.290E+00 0.000E+00 3.586E-02 0.000E+00 2.159E+00 0.000E+00 1.422E-01 0.000E+00 44- 46 P 6.958E-01 0.000E+00 1.000E+00 0.000E+00 47- 51 D 8.000E-01 0.000E+00 0.000E+00 1.000E+00 3 C -1.693 2.932 0.000 4 C -1.693 -2.932 0.000 5 O 5.536 0.000 0.000 88 S 2.703E+04 2.173E-04 0.000E+00 0.000E+00 4.052E+03 1.684E-03 0.000E+00 0.000E+00 9.223E+02 8.740E-03 0.000E+00 0.000E+00 2.612E+02 3.524E-02 0.000E+00 0.000E+00 8.535E+01 1.115E-01 0.000E+00 0.000E+00 3.104E+01 2.559E-01 0.000E+00 0.000E+00 89 S 1.227E+01 3.977E-01 0.000E+00 0.000E+00 4.916E+00 2.463E-01 0.000E+00 0.000E+00 90 S 9.009E-01 1.000E+00 0.000E+00 0.000E+00 91- 94 SP 2.500E-01 1.000E+00 1.000E+00 0.000E+00 95- 97 P 7.530E+01 0.000E+00 6.069E-03 0.000E+00 1.774E+01 0.000E+00 4.191E-02 0.000E+00 5.536E+00 0.000E+00 1.615E-01 0.000E+00 2.069E+00 0.000E+00 3.571E-01 0.000E+00 98- 100 P 7.824E-01 0.000E+00 1.000E+00 0.000E+00 101- 105 D 1.200E+00 0.000E+00 0.000E+00 1.000E+00 6 O -2.768 4.794 0.000 7 O -2.768 -4.794 0.000 8 C 0.000 0.000 3.406 9 C 0.000 0.000 -3.406 10 O 0.000 0.000 5.550 11 O 0.000 0.000 -5.550 INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 % INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb ******************************************************************************* NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID NEW DEFAULT: DIIS ACCELERATOR ACTIVE USE KEYWORD NODIIS TO TURN IT OFF ******************************************************************************* INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 60 INFORMATION **** EXCHSIZE **** EXCHANGE BIPOLAR BUFFER SIZE SET TO 30000000 INFORMATION **** BIPOSIZE **** COULOMB BIPOLAR BUFFER SET TO 30000000 ******************************************************************************* N. OF ATOMS PER CELL 11 COULOMB OVERLAP TOL (T1) 10** -8 NUMBER OF SHELLS 82 COULOMB PENETRATION TOL (T2) 10** -8 NUMBER OF AO 213 EXCHANGE OVERLAP TOL (T3) 10** -8 N. OF ELECTRONS PER CELL 96 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -8 CORE ELECTRONS PER CELL 38 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** -16 N. OF SYMMETRY OPERATORS 12 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : RESTRICTED CLOSED SHELL KOHN-SHAM HAMILTONIAN (EXCHANGE)[CORRELATION] FUNCTIONAL:(PERDEW-BURKE-ERNZERHOF)[PERDEW-BURKE-ERNZERHOF] HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE 25.0000 CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 24;G SPACE 12 ******************************************************************************* MAX NUMBER OF SCF CYCLES 60 CONVERGENCE ON DELTAP 10**-16 WEIGHT OF F(I) IN F(I+1) 80% CONVERGENCE ON ENERGY 10**-10 DISK SPACE FOR EIGENVECTORS (FTN 10) 45369 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.09 TCPU 0.03 MATRIX SIZE: P(G) 39369, F(G) 15251, P(G) IRR 6339, F(G) IRR 5231 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.09 TCPU 0.04 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 FE 3 1.7915 3.3855 2 C 0 0 0 3 C 0 0 0 4 C 0 0 0 1 FE 2 1.8025 3.4063 8 C 0 0 0 9 C 0 0 0 1 FE 3 2.9294 5.5358 5 O 0 0 0 6 O 0 0 0 7 O 0 0 0 1 FE 2 2.9369 5.5499 10 O 0 0 0 11 O 0 0 0 2 C 1 1.1379 2.1503 5 O 0 0 0 2 C 1 1.7915 3.3855 1 FE 0 0 0 2 C 2 2.5414 4.8025 8 C 0 0 0 9 C 0 0 0 2 C 2 3.1030 5.8639 3 C 0 0 0 4 C 0 0 0 2 C 2 3.4402 6.5010 10 O 0 0 0 11 O 0 0 0 2 C 2 4.1279 7.8005 6 O 0 0 0 7 O 0 0 0 5 O 1 1.1379 2.1503 2 C 0 0 0 5 O 1 2.9294 5.5358 1 FE 0 0 0 5 O 2 3.4396 6.4998 8 C 0 0 0 9 C 0 0 0 5 O 2 4.1279 7.8005 3 C 0 0 0 4 C 0 0 0 5 O 2 4.1481 7.8388 10 O 0 0 0 11 O 0 0 0 5 O 2 5.0739 9.5883 6 O 0 0 0 7 O 0 0 0 8 C 1 1.1344 2.1436 10 O 0 0 0 8 C 1 1.8025 3.4063 1 FE 0 0 0 8 C 3 2.5414 4.8025 2 C 0 0 0 3 C 0 0 0 4 C 0 0 0 8 C 3 3.4396 6.4998 5 O 0 0 0 6 O 0 0 0 7 O 0 0 0 8 C 1 3.6051 6.8126 9 C 0 0 0 8 C 1 4.7394 8.9562 11 O 0 0 0 10 O 1 1.1344 2.1436 8 C 0 0 0 10 O 1 2.9369 5.5499 1 FE 0 0 0 10 O 3 3.4402 6.5010 2 C 0 0 0 3 C 0 0 0 4 C 0 0 0 10 O 3 4.1481 7.8388 5 O 0 0 0 6 O 0 0 0 7 O 0 0 0 10 O 1 4.7394 8.9562 9 C 0 0 0 10 O 1 5.8738 11.0999 11 O 0 0 0 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 4 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.10 TCPU 0.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.10 TCPU 0.04 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 223434 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 26 FE 26.0000 0.0000 1.26000000 2 6 C 6.0000 0.0000 0.77000000 5 8 O 8.0000 0.0000 0.74000000 SIZE OF GRID= 39943 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 0.13 TCPU 0.07 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 0.13 TCPU 0.07 EEEEEEEEEE INT_CALC TERMINATION DATE 12 03 2018 TIME 16:34:10.0 ******************************************************************************* Fe(CO)5 CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 24;G SPACE 12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 0.13 TCPU 0.07 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTION(S) NUCLEAR CHARGE 26.0 SYMMETRY SPECIES S P D N. ELECTRONS 26.0 NUMBER OF PRIMITIVE GTOS 17 11 6 NUMBER OF CONTRACTED GTOS 6 4 3 NUMBER OF CLOSED SHELLS 3 2 0 OPEN SHELL OCCUPATION 1 0 7 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 26.0 26 -1.262303491E+03 1.262442132E+03 -1.999890180E+00 4.5E-06 NUCLEAR CHARGE 6.0 SYMMETRY SPECIES S P N. ELECTRONS 6.0 NUMBER OF PRIMITIVE GTOS 10 5 NUMBER OF CONTRACTED GTOS 4 3 NUMBER OF CLOSED SHELLS 2 0 OPEN SHELL OCCUPATION 0 2 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 6.0 10 -3.767972886E+01 3.777215690E+01 -1.997553011E+00 2.1E-06 NUCLEAR CHARGE 8.0 SYMMETRY SPECIES S P N. ELECTRONS 8.0 NUMBER OF PRIMITIVE GTOS 10 6 NUMBER OF CONTRACTED GTOS 4 3 NUMBER OF CLOSED SHELLS 2 0 OPEN SHELL OCCUPATION 0 4 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 8.0 13 -7.480154908E+01 7.478929754E+01 -2.000163814E+00 2.2E-06 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 0.14 TCPU 0.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 0.60 TCPU 0.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 0.69 TCPU 0.63 NUMERICALLY INTEGRATED DENSITY 95.9998274104 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 0.75 TCPU 0.69 CYC 0 ETOT(AU) -1.831529024789E+03 DETOT -1.83E+03 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 0.75 TCPU 0.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.75 TCPU 0.69 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -1.7625134E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -5.0212451E-02 AU DIRECT ENERGY BAND GAP: 3.4297 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.75 TCPU 0.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 0.75 TCPU 0.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1.21 TCPU 1.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1.31 TCPU 1.25 NUMERICALLY INTEGRATED DENSITY 95.9998153891 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1.37 TCPU 1.31 CYC 1 ETOT(AU) -1.826566737017E+03 DETOT 4.96E+00 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1.37 TCPU 1.31 DIIS TEST: 0.17210E+02 AT SCF CYCLE 1 - MIX 80 % TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1.37 TCPU 1.31 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -3.7199462E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -1.9613828E-01 AU DIRECT ENERGY BAND GAP: 4.7853 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1.37 TCPU 1.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1.37 TCPU 1.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1.83 TCPU 1.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1.93 TCPU 1.87 NUMERICALLY INTEGRATED DENSITY 95.9998525586 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1.99 TCPU 1.93 CYC 2 ETOT(AU) -1.827909726831E+03 DETOT -1.34E+00 tst 1.58E-01 PX 5.04E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1.99 TCPU 1.93 DIIS TEST: 0.10856E+02 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1.99 TCPU 1.93 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.7021846E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -5.1718144E-02 AU DIRECT ENERGY BAND GAP: 5.9457 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1.99 TCPU 1.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1.99 TCPU 1.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2.45 TCPU 2.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2.55 TCPU 2.49 NUMERICALLY INTEGRATED DENSITY 95.9998223663 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2.60 TCPU 2.54 CYC 3 ETOT(AU) -1.829558139331E+03 DETOT -1.65E+00 tst 1.52E-02 PX 2.32E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2.61 TCPU 2.55 DIIS TEST: 0.12024E+01 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2.61 TCPU 2.55 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.6451150E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.8740403E-02 AU DIRECT ENERGY BAND GAP: 6.1435 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2.61 TCPU 2.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2.61 TCPU 2.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 3.07 TCPU 3.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3.17 TCPU 3.11 NUMERICALLY INTEGRATED DENSITY 95.9998359578 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3.22 TCPU 3.16 CYC 4 ETOT(AU) -1.829653442444E+03 DETOT -9.53E-02 tst 3.81E-03 PX 6.39E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 3.22 TCPU 3.16 DIIS TEST: 0.65397E+00 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3.22 TCPU 3.16 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.7136297E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -4.3305801E-02 AU DIRECT ENERGY BAND GAP: 6.2058 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3.23 TCPU 3.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3.23 TCPU 3.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 3.69 TCPU 3.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3.78 TCPU 3.72 NUMERICALLY INTEGRATED DENSITY 95.9998318002 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3.84 TCPU 3.78 CYC 5 ETOT(AU) -1.829729781502E+03 DETOT -7.63E-02 tst 4.71E-04 PX 2.64E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 3.84 TCPU 3.78 DIIS TEST: 0.16153E+00 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3.85 TCPU 3.78 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.6746551E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -4.1506285E-02 AU DIRECT ENERGY BAND GAP: 6.1487 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3.85 TCPU 3.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3.85 TCPU 3.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 4.31 TCPU 4.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 4.41 TCPU 4.35 NUMERICALLY INTEGRATED DENSITY 95.9998307000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 4.46 TCPU 4.40 CYC 6 ETOT(AU) -1.829739446229E+03 DETOT -9.66E-03 tst 2.00E-05 PX 1.26E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 4.46 TCPU 4.40 DIIS TEST: 0.98728E-01 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 4.46 TCPU 4.40 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.6304913E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.8172880E-02 AU DIRECT ENERGY BAND GAP: 6.1192 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 4.46 TCPU 4.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 4.47 TCPU 4.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 4.93 TCPU 4.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 5.02 TCPU 4.96 NUMERICALLY INTEGRATED DENSITY 95.9998295481 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 5.08 TCPU 5.02 CYC 7 ETOT(AU) -1.829751295031E+03 DETOT -1.18E-02 tst 4.23E-05 PX 1.34E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 5.08 TCPU 5.02 DIIS TEST: 0.23098E-01 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 5.08 TCPU 5.02 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5793918E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5959667E-02 AU DIRECT ENERGY BAND GAP: 6.0404 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 5.08 TCPU 5.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 5.09 TCPU 5.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 5.55 TCPU 5.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 5.64 TCPU 5.58 NUMERICALLY INTEGRATED DENSITY 95.9998285927 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 5.70 TCPU 5.63 CYC 8 ETOT(AU) -1.829754923299E+03 DETOT -3.63E-03 tst 3.93E-05 PX 1.11E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 5.70 TCPU 5.64 DIIS TEST: 0.20948E-03 AT SCF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 5.70 TCPU 5.64 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5822272E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5735523E-02 AU DIRECT ENERGY BAND GAP: 6.0542 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 5.70 TCPU 5.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 5.70 TCPU 5.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6.16 TCPU 6.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6.26 TCPU 6.20 NUMERICALLY INTEGRATED DENSITY 95.9998285895 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6.32 TCPU 6.25 CYC 9 ETOT(AU) -1.829754944337E+03 DETOT -2.10E-05 tst 8.28E-07 PX 1.33E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6.32 TCPU 6.25 DIIS TEST: 0.86359E-04 AT SCF CYCLE 9 - DIIS ACTIVE - HISTORY: 9 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6.32 TCPU 6.25 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5836814E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5814346E-02 AU DIRECT ENERGY BAND GAP: 6.0560 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6.32 TCPU 6.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6.32 TCPU 6.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6.78 TCPU 6.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6.88 TCPU 6.81 NUMERICALLY INTEGRATED DENSITY 95.9998286223 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6.94 TCPU 6.87 CYC 10 ETOT(AU) -1.829754954372E+03 DETOT -1.00E-05 tst 6.21E-08 PX 3.33E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6.94 TCPU 6.87 DIIS TEST: 0.24533E-04 AT SCF CYCLE 10 - DIIS ACTIVE - HISTORY: 10 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6.94 TCPU 6.87 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5855649E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5902221E-02 AU DIRECT ENERGY BAND GAP: 6.0587 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6.94 TCPU 6.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6.94 TCPU 6.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 7.40 TCPU 7.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 7.50 TCPU 7.43 NUMERICALLY INTEGRATED DENSITY 95.9998286632 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 7.56 TCPU 7.49 CYC 11 ETOT(AU) -1.829754958494E+03 DETOT -4.12E-06 tst 8.21E-08 PX 3.91E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 7.56 TCPU 7.49 DIIS TEST: 0.64249E-07 AT SCF CYCLE 11 - DIIS ACTIVE - HISTORY: 11 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 7.56 TCPU 7.49 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5854601E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5882847E-02 AU DIRECT ENERGY BAND GAP: 6.0590 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 7.56 TCPU 7.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 7.56 TCPU 7.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 8.02 TCPU 7.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 8.12 TCPU 8.06 NUMERICALLY INTEGRATED DENSITY 95.9998286617 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 8.18 TCPU 8.11 CYC 12 ETOT(AU) -1.829754958475E+03 DETOT 1.87E-08 tst 9.84E-10 PX 3.79E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 8.18 TCPU 8.11 DIIS TEST: 0.74638E-08 AT SCF CYCLE 12 - DIIS ACTIVE - HISTORY: 12 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 8.18 TCPU 8.11 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5855542E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5888069E-02 AU DIRECT ENERGY BAND GAP: 6.0591 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 8.18 TCPU 8.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 8.18 TCPU 8.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 8.64 TCPU 8.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 8.74 TCPU 8.67 NUMERICALLY INTEGRATED DENSITY 95.9998286644 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 8.80 TCPU 8.73 CYC 13 ETOT(AU) -1.829754958489E+03 DETOT -1.42E-08 tst 6.41E-11 PX 1.77E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 8.80 TCPU 8.73 DIIS TEST: 0.10757E-08 AT SCF CYCLE 13 - DIIS ACTIVE - HISTORY: 13 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 8.80 TCPU 8.73 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5855404E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5886894E-02 AU DIRECT ENERGY BAND GAP: 6.0591 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 8.80 TCPU 8.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 8.80 TCPU 8.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 9.26 TCPU 9.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 9.36 TCPU 9.29 NUMERICALLY INTEGRATED DENSITY 95.9998286640 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 9.42 TCPU 9.35 CYC 14 ETOT(AU) -1.829754958486E+03 DETOT 3.36E-09 tst 2.35E-12 PX 2.46E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 9.42 TCPU 9.35 DIIS TEST: 0.88889E-11 AT SCF CYCLE 14 - DIIS ACTIVE - HISTORY: 14 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 9.42 TCPU 9.35 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5855401E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5886899E-02 AU DIRECT ENERGY BAND GAP: 6.0591 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 9.42 TCPU 9.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 9.42 TCPU 9.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 9.88 TCPU 9.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 9.98 TCPU 9.91 NUMERICALLY INTEGRATED DENSITY 95.9998286640 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 10.04 TCPU 9.97 CYC 15 ETOT(AU) -1.829754958486E+03 DETOT 1.57E-10 tst 3.30E-14 PX 2.61E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 10.04 TCPU 9.97 DIIS TEST: 0.17728E-12 AT SCF CYCLE 15 - DIIS ACTIVE - HISTORY: 14 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 10.04 TCPU 9.97 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5855400E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5886891E-02 AU DIRECT ENERGY BAND GAP: 6.0591 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 10.04 TCPU 9.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 10.04 TCPU 9.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 10.50 TCPU 10.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 10.60 TCPU 10.53 NUMERICALLY INTEGRATED DENSITY 95.9998286640 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 10.66 TCPU 10.59 CYC 16 ETOT(AU) -1.829754958486E+03 DETOT 1.43E-11 tst 2.81E-16 PX 2.97E-08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 10.66 TCPU 10.59 DIIS TEST: 0.59875E-14 AT SCF CYCLE 16 - DIIS ACTIVE - HISTORY: 15 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 10.66 TCPU 10.59 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5855400E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5886888E-02 AU DIRECT ENERGY BAND GAP: 6.0591 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 10.66 TCPU 10.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 10.67 TCPU 10.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 11.14 TCPU 11.06 ::: DIPOLE MOMENT ALONG NON PERIODIC DIRECTIONS: ::: A.U. (X) 0.00000E+00 (Y) 0.00000E+00 (Z) 0.00000E+00 ::: DEBYE 0.00000E+00 0.00000E+00 0.00000E+00 ::: PSEUDO TOTAL ENERGY -1.7353673219138E+03 ::: VIRIAL COEFFICIENT 1.0255191550141E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 11.22 TCPU 11.14 NUMERICALLY INTEGRATED DENSITY 95.9998286640 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 11.28 TCPU 11.20 CYC 17 ETOT(AU) -1.829754958486E+03 DETOT 5.68E-12 tst 9.85E-18 PX 2.97E-08 == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -1.8297549584857E+03 CYCLES 17 ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.25000+(PBE EXCH)*0.75000+PBE CORR TOTAL ENERGY(DFT)(AU)( 17) -1.8297549584857E+03 DE 5.7E-12 tester 9.9E-18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 11.28 TCPU 11.20 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5855399E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5886887E-02 AU DIRECT ENERGY BAND GAP: 6.0591 eV EIGENVECTORS IN FORTRAN UNIT 10 EEEEEEEEEE SCF TERMINATION DATE 12 03 2018 TIME 16:34:21.2 ********************************************************************* * ***************************************************************** * * * COUPLED-PERTURBED KOHN-SHAM CALCULATION (CPKS) * * * * REFERENCES TO BE QUOTED WHEN USING THIS MODULE: * * * * (1) M. Ferrero, M. Rerat, R. Orlando, R.Dovesi, * * * * J. Comput. Chem. 29 (2008), 1450; * * * * J. Chem. Phys. 128 (2008), 014110. * * * * (2) M. Ferrero, M. Rerat, B. Kirtman, R. Dovesi, * * * * J. Chem. Phys. 129 (2008), 244110. * * * ***************************************************************** * ********************************************************************* INFORMATION **** CP_DRIVER **** CONVERGENCE ON ALPHA: 10** -3 INFORMATION **** CP_DRIVER **** MAX NUMBER OF CPHF/CPKS CYCLES 200 INFORMATION **** CP_DRIVER **** CPHF/CPKS DAMPING PERCENTAGE: 60 STATIC FIELD (OR H*NU < 1E-15 HA) ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTION X ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 12 TO 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 11.31 TCPU 11.22 MATRIX SIZE: P(G) 39369, F(G) 15251, P(G) IRR 20056, F(G) IRR 15516 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 11.45 TCPU 11.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 11.45 TCPU 11.36 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 11.45 TCPU 11.36 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 291771 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 26 FE 26.0000 0.0000 1.26000000 2 6 C 6.0000 0.0000 0.77000000 5 8 O 8.0000 0.0000 0.74000000 SIZE OF GRID= 384148 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 11.57 TCPU 11.48 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 11.57 TCPU 11.48 CYCLE 0 ALPHA 137.837235 EPSILON 1.000000 DELTA 1.3784E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 13.24 TCPU 13.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 13.69 TCPU 13.60 DIIS TEST: 0.38989E+02 AT CPHF CYCLE 1 - MIX 60 % CYCLE 1 ALPHA 3.330160 EPSILON 1.000000 DELTA -1.3451E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 15.06 TCPU 14.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 15.51 TCPU 15.42 DIIS TEST: 0.12657E+03 AT CPHF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 2 ALPHA 75.784885 EPSILON 1.000000 DELTA 7.2455E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 16.88 TCPU 16.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 17.34 TCPU 17.25 DIIS TEST: 0.17520E+01 AT CPHF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 3 ALPHA 81.544340 EPSILON 1.000000 DELTA 5.7595E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 18.71 TCPU 18.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 19.16 TCPU 19.07 DIIS TEST: 0.11783E+00 AT CPHF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 4 ALPHA 82.197287 EPSILON 1.000000 DELTA 6.5295E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 20.53 TCPU 20.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 20.99 TCPU 20.90 DIIS TEST: 0.10961E-02 AT CPHF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 5 ALPHA 82.536095 EPSILON 1.000000 DELTA 3.3881E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 22.36 TCPU 22.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 22.81 TCPU 22.72 DIIS TEST: 0.36291E-03 AT CPHF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES CYCLE 6 ALPHA 82.480153 EPSILON 1.000000 DELTA -5.5943E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 24.18 TCPU 24.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 24.64 TCPU 24.55 DIIS TEST: 0.40050E-02 AT CPHF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES CYCLE 7 ALPHA 82.461533 EPSILON 1.000000 DELTA -1.8619E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 26.01 TCPU 25.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 26.46 TCPU 26.37 DIIS TEST: 0.22889E-05 AT CPHF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 8 ALPHA 82.463688 EPSILON 1.000000 DELTA 2.1550E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 27.83 TCPU 27.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 28.29 TCPU 28.20 DIIS TEST: 0.10866E-06 AT CPHF CYCLE 9 - DIIS ACTIVE - HISTORY: 9 CYCLES CYCLE 9 ALPHA 82.465234 EPSILON 1.000000 DELTA 1.5457E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 29.66 TCPU 29.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 30.11 TCPU 30.02 DIIS TEST: 0.26121E-08 AT CPHF CYCLE 10 - DIIS ACTIVE - HISTORY: 10 CYCLES CYCLE 10 ALPHA 82.465502 EPSILON 1.000000 DELTA 2.6763E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_SC TELAPSE 30.12 TCPU 30.03 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTION Y ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 12 TO 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 30.43 TCPU 30.33 MATRIX SIZE: P(G) 39369, F(G) 15251, P(G) IRR 20056, F(G) IRR 15516 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 30.43 TCPU 30.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 30.43 TCPU 30.34 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 30.43 TCPU 30.34 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 291771 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 26 FE 26.0000 0.0000 1.26000000 2 6 C 6.0000 0.0000 0.77000000 5 8 O 8.0000 0.0000 0.74000000 SIZE OF GRID= 384148 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 30.55 TCPU 30.46 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 30.56 TCPU 30.46 CYCLE 0 ALPHA 137.837064 EPSILON 1.000000 DELTA 1.3784E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 32.20 TCPU 32.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 32.65 TCPU 32.56 DIIS TEST: 0.38989E+02 AT CPHF CYCLE 1 - MIX 60 % CYCLE 1 ALPHA 3.330360 EPSILON 1.000000 DELTA -1.3451E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 34.02 TCPU 33.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 34.48 TCPU 34.39 DIIS TEST: 0.12657E+03 AT CPHF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 2 ALPHA 75.784837 EPSILON 1.000000 DELTA 7.2454E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 35.85 TCPU 35.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 36.30 TCPU 36.21 DIIS TEST: 0.17520E+01 AT CPHF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 3 ALPHA 81.544284 EPSILON 1.000000 DELTA 5.7594E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 37.67 TCPU 37.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 38.15 TCPU 38.05 DIIS TEST: 0.11783E+00 AT CPHF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 4 ALPHA 82.197231 EPSILON 1.000000 DELTA 6.5295E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 39.52 TCPU 39.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 39.97 TCPU 39.88 DIIS TEST: 0.10944E-02 AT CPHF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 5 ALPHA 82.536138 EPSILON 1.000000 DELTA 3.3891E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 41.34 TCPU 41.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 41.80 TCPU 41.70 DIIS TEST: 0.27952E-03 AT CPHF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES CYCLE 6 ALPHA 82.461598 EPSILON 1.000000 DELTA -7.4540E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 43.17 TCPU 43.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 43.62 TCPU 43.51 DIIS TEST: 0.12353E-05 AT CPHF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES CYCLE 7 ALPHA 82.463392 EPSILON 1.000000 DELTA 1.7939E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 44.99 TCPU 44.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 45.45 TCPU 45.34 DIIS TEST: 0.14010E-06 AT CPHF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 8 ALPHA 82.465134 EPSILON 1.000000 DELTA 1.7426E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 46.84 TCPU 46.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 47.29 TCPU 47.18 DIIS TEST: 0.41585E-07 AT CPHF CYCLE 9 - DIIS ACTIVE - HISTORY: 9 CYCLES CYCLE 9 ALPHA 82.465227 EPSILON 1.000000 DELTA 9.2769E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_SC TELAPSE 47.30 TCPU 47.19 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTION Z ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 12 TO 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 47.60 TCPU 47.49 MATRIX SIZE: P(G) 39369, F(G) 15251, P(G) IRR 20056, F(G) IRR 15516 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 47.61 TCPU 47.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 47.61 TCPU 47.50 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 47.61 TCPU 47.50 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 291771 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 26 FE 26.0000 0.0000 1.26000000 2 6 C 6.0000 0.0000 0.77000000 5 8 O 8.0000 0.0000 0.74000000 SIZE OF GRID= 384148 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 47.73 TCPU 47.62 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 47.74 TCPU 47.62 CYCLE 0 ALPHA 156.487266 EPSILON 1.000000 DELTA 1.5649E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 49.38 TCPU 49.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 49.84 TCPU 49.72 DIIS TEST: 0.45118E+02 AT CPHF CYCLE 1 - MIX 60 % CYCLE 1 ALPHA 4.989814 EPSILON 1.000000 DELTA -1.5150E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 51.21 TCPU 51.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 51.66 TCPU 51.55 DIIS TEST: 0.14765E+03 AT CPHF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 2 ALPHA 86.575814 EPSILON 1.000000 DELTA 8.1586E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 53.03 TCPU 52.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 53.49 TCPU 53.37 DIIS TEST: 0.20736E+01 AT CPHF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 3 ALPHA 92.875922 EPSILON 1.000000 DELTA 6.3001E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 54.86 TCPU 54.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 55.31 TCPU 55.20 DIIS TEST: 0.11139E+00 AT CPHF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 4 ALPHA 93.934257 EPSILON 1.000000 DELTA 1.0583E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 56.69 TCPU 56.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 57.14 TCPU 57.03 DIIS TEST: 0.78548E-03 AT CPHF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 5 ALPHA 94.228753 EPSILON 1.000000 DELTA 2.9450E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 58.51 TCPU 58.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 58.97 TCPU 58.86 DIIS TEST: 0.22988E-03 AT CPHF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES CYCLE 6 ALPHA 94.148516 EPSILON 1.000000 DELTA -8.0237E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 60.34 TCPU 60.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 60.80 TCPU 60.68 DIIS TEST: 0.39707E-05 AT CPHF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES CYCLE 7 ALPHA 94.151297 EPSILON 1.000000 DELTA 2.7813E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 62.17 TCPU 62.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 62.63 TCPU 62.51 DIIS TEST: 0.11031E-03 AT CPHF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 8 ALPHA 94.152253 EPSILON 1.000000 DELTA 9.5579E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_SC TELAPSE 62.63 TCPU 62.52 ******************************************************************************* POLARIZABILITY TENSOR ALPHA (INDEPENDENT COMPONENTS) COMPONENT ALPHA(REAL, IMAGINARY) 0.000 XX 82.4655 0.0000 0.000 XY 0.0000 0.0000 0.000 XZ 0.0000 0.0000 0.000 YY 82.4652 0.0000 0.000 YZ 0.0000 0.0000 0.000 ZZ 94.1523 0.0000 ALPHA IN BOHR**3 ******************************************************************************* SIZE OF GRID= 384148 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 63.06 TCPU 62.95 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) ******************************************************************************* FIRST HYPERPOLARIZABILITY TENSOR (BETA, INDEPENDENT COMPONENTS) COMPONENT BETA ******************************************************************************* XXX -1.9134E+02 ( -1.9134E+02) XXY 0.0000E+00 ( 2.0894E-03) XXZ -5.4210E-20 ( -7.3222E-04) XYY 1.9134E+02 ( 1.9134E+02) XYZ 0.0000E+00 ( 5.9137E-09) XZZ 0.0000E+00 ( 1.3604E-05) YYY 1.1842E-15 ( 6.2681E-03) YYZ -9.0350E-21 ( -7.3221E-04) YZZ 0.0000E+00 ( 2.6305E-03) ZZZ 0.0000E+00 ( -2.7610E-03) ******************************************************************************* BETA IN A.U. [BETA]=M**(-1/2)*L**(7/2)*T (L=LENGTH, M=MASS, T=TIME) ******************************************************************************* INFORMATION **** CP2_DRIVER **** CONVERGENCE ON PSEUDO DE: 10** -3 INFORMATION **** CP2_DRIVER **** MAX NUMBER OF CPHF/CPKS CYCLES 200 INFORMATION **** CP2_DRIVER **** CPHF/CPKS DAMPING PERCENTAGE: 60 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTIONS XX ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 63.17 TCPU 63.06 MATRIX SIZE: P(G) 39369, F(G) 15251, P(G) IRR 20056, F(G) IRR 15516 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 63.17 TCPU 63.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 63.17 TCPU 63.06 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 63.17 TCPU 63.06 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 291771 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 26 FE 26.0000 0.0000 1.26000000 2 6 C 6.0000 0.0000 0.77000000 5 8 O 8.0000 0.0000 0.74000000 SIZE OF GRID= 384148 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 63.29 TCPU 63.18 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 63.30 TCPU 63.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 64.94 TCPU 64.82 NUMERICALLY INTEGRATED DENSITY 95.9998286252 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 65.53 TCPU 65.41 CYCLE 0 PSEUDO-ENERGY DERIVATIVE 5.829048E+03 DELTA 5.8290E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 66.90 TCPU 66.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 67.49 TCPU 67.37 CYCLE 1 PSEUDO-ENERGY DERIVATIVE 6.061346E+04 DELTA 5.4784E+04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 68.86 TCPU 68.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 69.45 TCPU 69.32 DIIS TEST: 0.44253E+07 AT CPHF2 CYCLE 2 - DIIS ACTIVE - HISTORY: 1 CYCLES CYCLE 2 PSEUDO-ENERGY DERIVATIVE 3.334214E+06 DELTA 3.2736E+06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 70.82 TCPU 70.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 71.41 TCPU 71.29 DIIS TEST: 0.26063E+09 AT CPHF2 CYCLE 3 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 3 PSEUDO-ENERGY DERIVATIVE 2.001485E+08 DELTA 1.9681E+08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 72.78 TCPU 72.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 73.37 TCPU 73.23 DIIS TEST: 0.25763E+09 AT CPHF2 CYCLE 4 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 4 PSEUDO-ENERGY DERIVATIVE 1.978451E+08 DELTA -2.3034E+06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 74.74 TCPU 74.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 75.33 TCPU 75.19 DIIS TEST: 0.20044E+05 AT CPHF2 CYCLE 5 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 5 PSEUDO-ENERGY DERIVATIVE 2.042158E+04 DELTA -1.9782E+08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 76.70 TCPU 76.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 77.29 TCPU 77.15 DIIS TEST: 0.99773E+02 AT CPHF2 CYCLE 6 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 6 PSEUDO-ENERGY DERIVATIVE -6.468761E+01 DELTA -2.0486E+04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 78.66 TCPU 78.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 79.25 TCPU 79.11 DIIS TEST: 0.10208E+02 AT CPHF2 CYCLE 7 - DIIS ACTIVE - HISTORY: 6 CYCLES CYCLE 7 PSEUDO-ENERGY DERIVATIVE -2.707225E+02 DELTA -2.0603E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 80.63 TCPU 80.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 81.22 TCPU 81.08 DIIS TEST: 0.42706E+00 AT CPHF2 CYCLE 8 - DIIS ACTIVE - HISTORY: 7 CYCLES CYCLE 8 PSEUDO-ENERGY DERIVATIVE -2.761026E+02 DELTA -5.3801E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 82.59 TCPU 82.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 83.18 TCPU 83.04 DIIS TEST: 0.62563E-02 AT CPHF2 CYCLE 9 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 9 PSEUDO-ENERGY DERIVATIVE -2.563297E+02 DELTA 1.9773E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 84.55 TCPU 84.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 85.14 TCPU 85.00 DIIS TEST: 0.95825E-03 AT CPHF2 CYCLE 10 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 10 PSEUDO-ENERGY DERIVATIVE -2.564629E+02 DELTA -1.3319E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 86.51 TCPU 86.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 87.10 TCPU 86.96 DIIS TEST: 0.42680E-03 AT CPHF2 CYCLE 11 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 11 PSEUDO-ENERGY DERIVATIVE -2.571845E+02 DELTA -7.2155E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 88.47 TCPU 88.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 89.06 TCPU 88.92 DIIS TEST: 0.10224E-03 AT CPHF2 CYCLE 12 - DIIS ACTIVE - HISTORY: 9 CYCLES CYCLE 12 PSEUDO-ENERGY DERIVATIVE -2.575447E+02 DELTA -3.6021E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 90.43 TCPU 90.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 91.02 TCPU 90.88 DIIS TEST: 0.19890E-04 AT CPHF2 CYCLE 13 - DIIS ACTIVE - HISTORY: 10 CYCLES CYCLE 13 PSEUDO-ENERGY DERIVATIVE -2.578849E+02 DELTA -3.4024E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 92.39 TCPU 92.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 92.99 TCPU 92.85 DIIS TEST: 0.17049E-05 AT CPHF2 CYCLE 14 - DIIS ACTIVE - HISTORY: 10 CYCLES CYCLE 14 PSEUDO-ENERGY DERIVATIVE -2.579066E+02 DELTA -2.1668E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 94.36 TCPU 94.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 94.95 TCPU 94.81 DIIS TEST: 0.36815E-08 AT CPHF2 CYCLE 15 - DIIS ACTIVE - HISTORY: 10 CYCLES CYCLE 15 PSEUDO-ENERGY DERIVATIVE -2.578893E+02 DELTA 1.7329E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 96.32 TCPU 96.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 96.91 TCPU 96.77 DIIS TEST: 0.22259E-08 AT CPHF2 CYCLE 16 - DIIS ACTIVE - HISTORY: 10 CYCLES CYCLE 16 PSEUDO-ENERGY DERIVATIVE -2.578873E+02 DELTA 1.9278E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 98.28 TCPU 98.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 98.87 TCPU 98.73 DIIS TEST: 0.11570E-09 AT CPHF2 CYCLE 17 - DIIS ACTIVE - HISTORY: 10 CYCLES CYCLE 17 PSEUDO-ENERGY DERIVATIVE -2.578877E+02 DELTA -3.1718E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP2_SC TELAPSE 98.89 TCPU 98.74 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTIONS XY ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 99.19 TCPU 99.05 MATRIX SIZE: P(G) 39369, F(G) 15251, P(G) IRR 20056, F(G) IRR 15516 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 99.20 TCPU 99.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 99.20 TCPU 99.05 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 99.20 TCPU 99.05 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 291771 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 26 FE 26.0000 0.0000 1.26000000 2 6 C 6.0000 0.0000 0.77000000 5 8 O 8.0000 0.0000 0.74000000 SIZE OF GRID= 384148 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 99.32 TCPU 99.17 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 99.32 TCPU 99.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 100.96 TCPU 100.82 NUMERICALLY INTEGRATED DENSITY 95.9998286252 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 101.55 TCPU 101.41 CYCLE 0 PSEUDO-ENERGY DERIVATIVE 4.451923E+02 DELTA 4.4519E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 102.92 TCPU 102.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 103.51 TCPU 103.37 CYCLE 1 PSEUDO-ENERGY DERIVATIVE 1.597282E+01 DELTA -4.2922E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 104.88 TCPU 104.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 105.47 TCPU 105.31 DIIS TEST: 0.10111E+04 AT CPHF2 CYCLE 2 - DIIS ACTIVE - HISTORY: 1 CYCLES CYCLE 2 PSEUDO-ENERGY DERIVATIVE 1.182657E+03 DELTA 1.1667E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 106.84 TCPU 106.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 107.43 TCPU 107.27 DIIS TEST: 0.27287E+04 AT CPHF2 CYCLE 3 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 3 PSEUDO-ENERGY DERIVATIVE 2.183109E+03 DELTA 1.0005E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 108.80 TCPU 108.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 109.39 TCPU 109.23 DIIS TEST: 0.11653E+04 AT CPHF2 CYCLE 4 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 4 PSEUDO-ENERGY DERIVATIVE 7.554727E+02 DELTA -1.4276E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 110.76 TCPU 110.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 111.35 TCPU 111.19 DIIS TEST: 0.56685E+02 AT CPHF2 CYCLE 5 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 5 PSEUDO-ENERGY DERIVATIVE 2.177957E+02 DELTA -5.3768E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 112.72 TCPU 112.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 113.31 TCPU 113.15 DIIS TEST: 0.66131E-02 AT CPHF2 CYCLE 6 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 6 PSEUDO-ENERGY DERIVATIVE -6.967074E+01 DELTA -2.8747E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 114.68 TCPU 114.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 115.27 TCPU 115.11 DIIS TEST: 0.24026E-03 AT CPHF2 CYCLE 7 - DIIS ACTIVE - HISTORY: 6 CYCLES CYCLE 7 PSEUDO-ENERGY DERIVATIVE -7.396982E+01 DELTA -4.2991E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 116.64 TCPU 116.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 117.23 TCPU 117.07 DIIS TEST: 0.30333E-04 AT CPHF2 CYCLE 8 - DIIS ACTIVE - HISTORY: 7 CYCLES CYCLE 8 PSEUDO-ENERGY DERIVATIVE -7.438541E+01 DELTA -4.1559E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 118.60 TCPU 118.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 119.19 TCPU 119.03 DIIS TEST: 0.19915E-03 AT CPHF2 CYCLE 9 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 9 PSEUDO-ENERGY DERIVATIVE -7.437574E+01 DELTA 9.6683E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 120.57 TCPU 120.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 121.16 TCPU 120.99 DIIS TEST: 0.31709E-06 AT CPHF2 CYCLE 10 - DIIS ACTIVE - HISTORY: 9 CYCLES CYCLE 10 PSEUDO-ENERGY DERIVATIVE -7.436498E+01 DELTA 1.0768E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 122.53 TCPU 122.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 123.12 TCPU 122.95 DIIS TEST: 0.13147E-07 AT CPHF2 CYCLE 11 - DIIS ACTIVE - HISTORY: 10 CYCLES CYCLE 11 PSEUDO-ENERGY DERIVATIVE -7.436157E+01 DELTA 3.4082E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 124.49 TCPU 124.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 125.08 TCPU 124.91 DIIS TEST: 0.65829E-09 AT CPHF2 CYCLE 12 - DIIS ACTIVE - HISTORY: 11 CYCLES CYCLE 12 PSEUDO-ENERGY DERIVATIVE -7.436387E+01 DELTA -2.3007E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 126.45 TCPU 126.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 127.04 TCPU 126.87 DIIS TEST: 0.67785E-10 AT CPHF2 CYCLE 13 - DIIS ACTIVE - HISTORY: 11 CYCLES CYCLE 13 PSEUDO-ENERGY DERIVATIVE -7.436408E+01 DELTA -2.1405E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP2_SC TELAPSE 127.05 TCPU 126.88 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTIONS XZ ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 127.36 TCPU 127.19 MATRIX SIZE: P(G) 39369, F(G) 15251, P(G) IRR 20056, F(G) IRR 15516 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 127.36 TCPU 127.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 127.36 TCPU 127.19 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 127.36 TCPU 127.19 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 291771 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 26 FE 26.0000 0.0000 1.26000000 2 6 C 6.0000 0.0000 0.77000000 5 8 O 8.0000 0.0000 0.74000000 SIZE OF GRID= 384148 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 127.48 TCPU 127.31 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 127.49 TCPU 127.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 129.13 TCPU 128.96 NUMERICALLY INTEGRATED DENSITY 95.9998286252 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 129.72 TCPU 129.55 CYCLE 0 PSEUDO-ENERGY DERIVATIVE -3.830024E+01 DELTA -3.8300E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 131.09 TCPU 130.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 131.68 TCPU 131.51 CYCLE 1 PSEUDO-ENERGY DERIVATIVE -8.651418E+01 DELTA -4.8214E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 133.05 TCPU 132.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 133.64 TCPU 133.47 DIIS TEST: 0.28010E+01 AT CPHF2 CYCLE 2 - DIIS ACTIVE - HISTORY: 1 CYCLES CYCLE 2 PSEUDO-ENERGY DERIVATIVE -1.089276E+02 DELTA -2.2413E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 135.01 TCPU 134.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 135.60 TCPU 135.41 DIIS TEST: 0.32465E-01 AT CPHF2 CYCLE 3 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 3 PSEUDO-ENERGY DERIVATIVE -1.160670E+02 DELTA -7.1394E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 136.97 TCPU 136.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 137.56 TCPU 137.37 DIIS TEST: 0.89691E-02 AT CPHF2 CYCLE 4 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 4 PSEUDO-ENERGY DERIVATIVE -1.192553E+02 DELTA -3.1883E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 138.93 TCPU 138.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 139.52 TCPU 139.33 DIIS TEST: 0.75792E-03 AT CPHF2 CYCLE 5 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 5 PSEUDO-ENERGY DERIVATIVE -1.198361E+02 DELTA -5.8079E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 140.89 TCPU 140.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 141.48 TCPU 141.29 DIIS TEST: 0.70348E-04 AT CPHF2 CYCLE 6 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 6 PSEUDO-ENERGY DERIVATIVE -1.210148E+02 DELTA -1.1787E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 142.85 TCPU 142.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 143.44 TCPU 143.25 DIIS TEST: 0.70595E-03 AT CPHF2 CYCLE 7 - DIIS ACTIVE - HISTORY: 6 CYCLES CYCLE 7 PSEUDO-ENERGY DERIVATIVE -1.210229E+02 DELTA -8.1176E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 144.81 TCPU 144.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 145.40 TCPU 145.21 DIIS TEST: 0.29024E-05 AT CPHF2 CYCLE 8 - DIIS ACTIVE - HISTORY: 7 CYCLES CYCLE 8 PSEUDO-ENERGY DERIVATIVE -1.210228E+02 DELTA 8.8349E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP2_SC TELAPSE 145.41 TCPU 145.22 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTIONS YY ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 145.72 TCPU 145.53 MATRIX SIZE: P(G) 39369, F(G) 15251, P(G) IRR 20056, F(G) IRR 15516 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 145.72 TCPU 145.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 145.72 TCPU 145.53 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 145.72 TCPU 145.53 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 291771 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 26 FE 26.0000 0.0000 1.26000000 2 6 C 6.0000 0.0000 0.77000000 5 8 O 8.0000 0.0000 0.74000000 SIZE OF GRID= 384148 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 145.84 TCPU 145.65 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 145.84 TCPU 145.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 147.49 TCPU 147.30 NUMERICALLY INTEGRATED DENSITY 95.9998286252 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 148.08 TCPU 147.89 CYCLE 0 PSEUDO-ENERGY DERIVATIVE 5.828966E+03 DELTA 5.8290E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 149.45 TCPU 149.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 150.04 TCPU 149.85 CYCLE 1 PSEUDO-ENERGY DERIVATIVE 6.061249E+04 DELTA 5.4784E+04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 151.42 TCPU 151.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 152.00 TCPU 151.81 DIIS TEST: 0.44253E+07 AT CPHF2 CYCLE 2 - DIIS ACTIVE - HISTORY: 1 CYCLES CYCLE 2 PSEUDO-ENERGY DERIVATIVE 3.334158E+06 DELTA 3.2735E+06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 153.38 TCPU 153.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 153.97 TCPU 153.77 DIIS TEST: 0.26062E+09 AT CPHF2 CYCLE 3 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 3 PSEUDO-ENERGY DERIVATIVE 2.001452E+08 DELTA 1.9681E+08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 155.34 TCPU 155.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 155.93 TCPU 155.73 DIIS TEST: 0.25762E+09 AT CPHF2 CYCLE 4 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 4 PSEUDO-ENERGY DERIVATIVE 1.978418E+08 DELTA -2.3034E+06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 157.30 TCPU 157.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 157.89 TCPU 157.70 DIIS TEST: 0.20044E+05 AT CPHF2 CYCLE 5 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 5 PSEUDO-ENERGY DERIVATIVE 2.042126E+04 DELTA -1.9782E+08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 159.27 TCPU 159.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 159.86 TCPU 159.66 DIIS TEST: 0.99771E+02 AT CPHF2 CYCLE 6 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 6 PSEUDO-ENERGY DERIVATIVE -6.467237E+01 DELTA -2.0486E+04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 161.23 TCPU 161.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 161.82 TCPU 161.63 DIIS TEST: 0.10208E+02 AT CPHF2 CYCLE 7 - DIIS ACTIVE - HISTORY: 6 CYCLES CYCLE 7 PSEUDO-ENERGY DERIVATIVE -2.707030E+02 DELTA -2.0603E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 163.19 TCPU 163.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 163.78 TCPU 163.59 DIIS TEST: 0.42705E+00 AT CPHF2 CYCLE 8 - DIIS ACTIVE - HISTORY: 7 CYCLES CYCLE 8 PSEUDO-ENERGY DERIVATIVE -2.760823E+02 DELTA -5.3793E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 165.16 TCPU 164.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 165.75 TCPU 165.55 DIIS TEST: 0.62537E-02 AT CPHF2 CYCLE 9 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 9 PSEUDO-ENERGY DERIVATIVE -2.563082E+02 DELTA 1.9774E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 167.12 TCPU 166.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 167.71 TCPU 167.50 DIIS TEST: 0.96126E-03 AT CPHF2 CYCLE 10 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 10 PSEUDO-ENERGY DERIVATIVE -2.564424E+02 DELTA -1.3413E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 169.08 TCPU 168.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 169.67 TCPU 169.46 DIIS TEST: 0.42678E-03 AT CPHF2 CYCLE 11 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 11 PSEUDO-ENERGY DERIVATIVE -2.571642E+02 DELTA -7.2186E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 171.05 TCPU 170.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 171.64 TCPU 171.42 DIIS TEST: 0.10223E-03 AT CPHF2 CYCLE 12 - DIIS ACTIVE - HISTORY: 9 CYCLES CYCLE 12 PSEUDO-ENERGY DERIVATIVE -2.575244E+02 DELTA -3.6019E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 173.01 TCPU 172.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 173.60 TCPU 173.38 DIIS TEST: 0.19890E-04 AT CPHF2 CYCLE 13 - DIIS ACTIVE - HISTORY: 10 CYCLES CYCLE 13 PSEUDO-ENERGY DERIVATIVE -2.578647E+02 DELTA -3.4023E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 174.97 TCPU 174.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 175.56 TCPU 175.35 DIIS TEST: 0.17049E-05 AT CPHF2 CYCLE 14 - DIIS ACTIVE - HISTORY: 10 CYCLES CYCLE 14 PSEUDO-ENERGY DERIVATIVE -2.578863E+02 DELTA -2.1666E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 176.93 TCPU 176.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 177.52 TCPU 177.31 DIIS TEST: 0.36826E-08 AT CPHF2 CYCLE 15 - DIIS ACTIVE - HISTORY: 10 CYCLES CYCLE 15 PSEUDO-ENERGY DERIVATIVE -2.578690E+02 DELTA 1.7329E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 178.90 TCPU 178.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 179.49 TCPU 179.27 DIIS TEST: 0.22258E-08 AT CPHF2 CYCLE 16 - DIIS ACTIVE - HISTORY: 10 CYCLES CYCLE 16 PSEUDO-ENERGY DERIVATIVE -2.578671E+02 DELTA 1.9287E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 180.86 TCPU 180.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 181.45 TCPU 181.24 DIIS TEST: 0.11565E-09 AT CPHF2 CYCLE 17 - DIIS ACTIVE - HISTORY: 10 CYCLES CYCLE 17 PSEUDO-ENERGY DERIVATIVE -2.578674E+02 DELTA -3.1808E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP2_SC TELAPSE 181.46 TCPU 181.25 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTIONS YZ ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 181.77 TCPU 181.56 MATRIX SIZE: P(G) 39369, F(G) 15251, P(G) IRR 20056, F(G) IRR 15516 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 181.78 TCPU 181.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 181.78 TCPU 181.56 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 181.78 TCPU 181.56 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 291771 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 26 FE 26.0000 0.0000 1.26000000 2 6 C 6.0000 0.0000 0.77000000 5 8 O 8.0000 0.0000 0.74000000 SIZE OF GRID= 384148 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 181.89 TCPU 181.68 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 181.90 TCPU 181.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 183.55 TCPU 183.33 NUMERICALLY INTEGRATED DENSITY 95.9998286252 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 184.14 TCPU 183.92 CYCLE 0 PSEUDO-ENERGY DERIVATIVE -3.830010E+01 DELTA -3.8300E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 185.51 TCPU 185.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 186.10 TCPU 185.88 CYCLE 1 PSEUDO-ENERGY DERIVATIVE -8.651427E+01 DELTA -4.8214E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 187.47 TCPU 187.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 188.07 TCPU 187.85 DIIS TEST: 0.28010E+01 AT CPHF2 CYCLE 2 - DIIS ACTIVE - HISTORY: 1 CYCLES CYCLE 2 PSEUDO-ENERGY DERIVATIVE -1.089283E+02 DELTA -2.2414E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 189.44 TCPU 189.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 190.03 TCPU 189.82 DIIS TEST: 0.32465E-01 AT CPHF2 CYCLE 3 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 3 PSEUDO-ENERGY DERIVATIVE -1.160681E+02 DELTA -7.1397E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 191.41 TCPU 191.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 192.00 TCPU 191.79 DIIS TEST: 0.89695E-02 AT CPHF2 CYCLE 4 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 4 PSEUDO-ENERGY DERIVATIVE -1.192565E+02 DELTA -3.1884E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 193.38 TCPU 193.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 193.98 TCPU 193.76 DIIS TEST: 0.75823E-03 AT CPHF2 CYCLE 5 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 5 PSEUDO-ENERGY DERIVATIVE -1.198373E+02 DELTA -5.8082E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 195.36 TCPU 195.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 195.95 TCPU 195.73 DIIS TEST: 0.41002E-04 AT CPHF2 CYCLE 6 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 6 PSEUDO-ENERGY DERIVATIVE -1.210154E+02 DELTA -1.1781E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 197.32 TCPU 197.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 197.91 TCPU 197.68 DIIS TEST: 0.33903E-04 AT CPHF2 CYCLE 7 - DIIS ACTIVE - HISTORY: 6 CYCLES CYCLE 7 PSEUDO-ENERGY DERIVATIVE -1.210257E+02 DELTA -1.0313E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 199.29 TCPU 199.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 199.88 TCPU 199.64 DIIS TEST: 0.43482E-04 AT CPHF2 CYCLE 8 - DIIS ACTIVE - HISTORY: 7 CYCLES CYCLE 8 PSEUDO-ENERGY DERIVATIVE -1.210226E+02 DELTA 3.0713E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 201.25 TCPU 201.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 201.84 TCPU 201.61 DIIS TEST: 0.26836E-05 AT CPHF2 CYCLE 9 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 9 PSEUDO-ENERGY DERIVATIVE -1.210198E+02 DELTA 2.8803E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 203.22 TCPU 202.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 203.81 TCPU 203.57 DIIS TEST: 0.83849E-07 AT CPHF2 CYCLE 10 - DIIS ACTIVE - HISTORY: 9 CYCLES CYCLE 10 PSEUDO-ENERGY DERIVATIVE -1.210128E+02 DELTA 6.9529E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 205.18 TCPU 204.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 205.77 TCPU 205.54 DIIS TEST: 0.20320E-08 AT CPHF2 CYCLE 11 - DIIS ACTIVE - HISTORY: 10 CYCLES CYCLE 11 PSEUDO-ENERGY DERIVATIVE -1.210127E+02 DELTA 1.3493E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP2_SC TELAPSE 205.78 TCPU 205.55 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTIONS ZZ ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 206.10 TCPU 205.86 MATRIX SIZE: P(G) 39369, F(G) 15251, P(G) IRR 20056, F(G) IRR 15516 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 206.10 TCPU 205.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 206.10 TCPU 205.86 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 206.10 TCPU 205.86 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 291771 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 26 FE 26.0000 0.0000 1.26000000 2 6 C 6.0000 0.0000 0.77000000 5 8 O 8.0000 0.0000 0.74000000 SIZE OF GRID= 384148 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 206.22 TCPU 205.98 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 206.22 TCPU 205.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 207.87 TCPU 207.63 NUMERICALLY INTEGRATED DENSITY 95.9998286252 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 208.46 TCPU 208.22 CYCLE 0 PSEUDO-ENERGY DERIVATIVE 7.924595E+03 DELTA 7.9246E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 209.83 TCPU 209.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 210.42 TCPU 210.19 CYCLE 1 PSEUDO-ENERGY DERIVATIVE 8.387458E+04 DELTA 7.5950E+04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 211.80 TCPU 211.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 212.39 TCPU 212.15 DIIS TEST: 0.60716E+07 AT CPHF2 CYCLE 2 - DIIS ACTIVE - HISTORY: 1 CYCLES CYCLE 2 PSEUDO-ENERGY DERIVATIVE 4.571731E+06 DELTA 4.4879E+06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 213.76 TCPU 213.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 214.35 TCPU 214.11 DIIS TEST: 0.35761E+09 AT CPHF2 CYCLE 3 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 3 PSEUDO-ENERGY DERIVATIVE 2.746467E+08 DELTA 2.7007E+08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 215.72 TCPU 215.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 216.31 TCPU 216.08 DIIS TEST: 0.35352E+09 AT CPHF2 CYCLE 4 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 4 PSEUDO-ENERGY DERIVATIVE 2.715123E+08 DELTA -3.1344E+06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 217.69 TCPU 217.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 218.28 TCPU 218.04 DIIS TEST: 0.27167E+05 AT CPHF2 CYCLE 5 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 5 PSEUDO-ENERGY DERIVATIVE 2.675983E+04 DELTA -2.7149E+08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 219.65 TCPU 219.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 220.26 TCPU 220.02 DIIS TEST: 0.83837E+02 AT CPHF2 CYCLE 6 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 6 PSEUDO-ENERGY DERIVATIVE -9.405167E+01 DELTA -2.6854E+04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 221.63 TCPU 221.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 222.22 TCPU 221.99 DIIS TEST: 0.15228E+02 AT CPHF2 CYCLE 7 - DIIS ACTIVE - HISTORY: 6 CYCLES CYCLE 7 PSEUDO-ENERGY DERIVATIVE -1.075535E+02 DELTA -1.3502E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 223.60 TCPU 223.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 224.19 TCPU 223.95 DIIS TEST: 0.12568E+00 AT CPHF2 CYCLE 8 - DIIS ACTIVE - HISTORY: 7 CYCLES CYCLE 8 PSEUDO-ENERGY DERIVATIVE -1.209204E+02 DELTA -1.3367E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 225.56 TCPU 225.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 226.15 TCPU 225.91 DIIS TEST: 0.86699E-03 AT CPHF2 CYCLE 9 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 9 PSEUDO-ENERGY DERIVATIVE -1.051522E+02 DELTA 1.5768E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 227.52 TCPU 227.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 228.12 TCPU 227.88 DIIS TEST: 0.29489E-02 AT CPHF2 CYCLE 10 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 10 PSEUDO-ENERGY DERIVATIVE -1.059133E+02 DELTA -7.6114E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 229.50 TCPU 229.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 230.09 TCPU 229.83 DIIS TEST: 0.71624E-04 AT CPHF2 CYCLE 11 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 11 PSEUDO-ENERGY DERIVATIVE -1.070993E+02 DELTA -1.1860E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 231.46 TCPU 231.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 232.05 TCPU 231.80 DIIS TEST: 0.13868E-06 AT CPHF2 CYCLE 12 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 12 PSEUDO-ENERGY DERIVATIVE -1.071120E+02 DELTA -1.2667E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 233.43 TCPU 233.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 234.02 TCPU 233.76 DIIS TEST: 0.29853E-07 AT CPHF2 CYCLE 13 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 13 PSEUDO-ENERGY DERIVATIVE -1.071058E+02 DELTA 6.2320E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 235.39 TCPU 235.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 235.98 TCPU 235.73 DIIS TEST: 0.29480E-08 AT CPHF2 CYCLE 14 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 14 PSEUDO-ENERGY DERIVATIVE -1.071030E+02 DELTA 2.7782E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 237.35 TCPU 237.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 237.95 TCPU 237.69 DIIS TEST: 0.40052E-09 AT CPHF2 CYCLE 15 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 15 PSEUDO-ENERGY DERIVATIVE -1.071024E+02 DELTA 5.3983E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP2_SC TELAPSE 237.96 TCPU 237.70 SIZE OF GRID= 384148 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 238.41 TCPU 238.15 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) ******************************************************************************* SECOND HYPERPOLARIZABILITY (GAMMA) TENSOR COMPONENT GAMMA ******************************************************************************* XXXX -6.3782E+02 ( -6.3780E+02) XXXY 4.7370E-15 ( -5.2924E-03) XXXZ -6.7763E-21 ( -3.3579E-05) XXYY -2.1261E+02 ( -2.1261E+02) XXYZ 0.0000E+00 ( -2.2936E-08) XXZZ -9.3935E+02 ( -9.3934E+02) XYYY -4.7370E-15 ( 1.5870E-02) XYYZ 4.5175E-21 ( 1.0456E-04) XYZZ 0.0000E+00 ( -2.5021E-08) XZZZ 0.0000E+00 ( 1.3344E-03) YYYY -6.3782E+02 ( -6.3782E+02) YYYZ 0.0000E+00 ( 7.8170E-08) YYZZ -9.3935E+02 ( -9.3935E+02) YZZZ 0.0000E+00 ( -2.5370E-08) ZZZZ 1.8560E+03 ( 1.8560E+03) ******************************************************************************* GAMMA IS EXPRESSED IN M^(-1)L^4T^2 (L=LENGTH, M=MASS, T=TIME) ATOMIC UNITS ARE USED. CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 24;G SPACE 12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 239.27 TCPU 239.01 MATRIX SIZE: P(G) 39369, F(G) 15251, P(G) IRR 6339, F(G) IRR 5231 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 239.27 TCPU 239.01 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 4 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 239.28 TCPU 239.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 239.28 TCPU 239.02 COMPUTING IR TENSOR ALONG DIRECTION X COMPUTING IR TENSOR ALONG DIRECTION Y COMPUTING IR TENSOR ALONG DIRECTION Z TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT IR TENSOR TELAPSE 289.66 TCPU 289.38 COMPUTING RAMAN TENSOR ALONG DIRECTION XX COMPUTING RAMAN TENSOR ALONG DIRECTION XY COMPUTING RAMAN TENSOR ALONG DIRECTION XZ COMPUTING RAMAN TENSOR ALONG DIRECTION YY COMPUTING RAMAN TENSOR ALONG DIRECTION YZ COMPUTING RAMAN TENSOR ALONG DIRECTION ZZ CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 24;G SPACE 12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 465.86 TCPU 465.45 MATRIX SIZE: P(G) 39369, F(G) 15251, P(G) IRR 6339, F(G) IRR 5231 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 465.86 TCPU 465.45 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 4 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 465.86 TCPU 465.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 465.86 TCPU 465.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT RAMAN TELAPSE 465.86 TCPU 465.45 ******************************************************************************* * * * * * FFFFF RRRR EEEE QQQ U U EEEE N N CCC Y Y * * F R R E Q Q U U E NN N C Y Y * * FFF RRRR EEEE Q Q U U EEEE N N N C Y * * F R R E Q QQ U U E N NN C Y * * F R R EEEE QQ Q 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) * * * ******************************************************************************* * INTENSITIES COMPUTED VIA THE CPHF ANALYTICAL APPROACH * * * * 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 * ******************************************************************************* * * * FOR THE ANALYTICAL IR INTENSITIES MODULE PLEASE CITE: * * * * L. Maschio, B. Kirtman, R. Orlando, M. Rerat, * * Ab initio analytical infrared intensities for periodic systems * * through a coupled perturbed Hartree-Fock/Kohn-Sham method * * J. Chem. Phys. 137, 204113 (2012) * ******************************************************************************* ATOMS ISOTOPIC MASS (AMU) FOR FREQUENCY CALCULATION 1 FE 55.9349 2 C 12.0000 3 C 12.0000 4 C 12.0000 5 O 15.9949 6 O 15.9949 7 O 15.9949 8 C 12.0000 9 C 12.0000 10 O 15.9949 11 O 15.9949 INFORMATION CONCERNING THE SCF+GRADIENT CALCULATIONS REQUIRED FOR GENERATING FREQUENCIES. IN PRINCIPLE 3N+1 SCF + GRADIENT CALCULATIONS ARE REQUIRED; FOR EACH OF THEM THE REMAINING POINT SYMMETRY IS INDICATED. POINT SYMMETRY PERMITS TO GENERATE GRADIENTS FOR DISPLACEMENT B STARTING FROM THE GRADIENT GENERATED BY DISPLACEMENT A. N LABEL SYMBOL DISPLACEMENT SYM. 1 EQUILIBRIUM GEOMETRY 12 2 1 FE DX GENERATED BY TRANSLATIONAL INVARIANCE 3 1 FE DY GENERATED BY TRANSLATIONAL INVARIANCE 4 1 FE DZ GENERATED BY TRANSLATIONAL INVARIANCE 5 3 C DX 2 6 3 C DY GENERATED FROM LINE X WITH OP 4 7 3 C DZ 2 8 6 O DX 2 9 6 O DY GENERATED FROM LINE X WITH OP 4 10 6 O DZ 2 11 8 C DX 2 12 8 C DY GENERATED FROM LINE X WITH OP 2 13 8 C DZ 6 14 10 O DX 2 15 10 O DY GENERATED FROM LINE X WITH OP 2 16 10 O DZ 6 USE OF RESIDUAL SYMMETRY AFTER DISPLACEMENT NUMERICAL GRADIENT COMPUTED WITH A DOUBLE DISPLACEMENT (+-DX) FOR EACH CARTESIAN COORDINATE WITH RESPECT TO THE EQUILIBRIUM CONFIGURATION DX= 0.003 ANGSTROM NUMBER OF IRREDUCIBLE ATOMS 5 NUMBER OF SCF+GRADIENT CALCULATIONS 17 ATOM SYMOP ORDER 1 12 6 3 4 2 6 4 2 8 6 3 10 6 3 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 ******************************************************************************* CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 24;G SPACE 12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 465.87 TCPU 465.46 MATRIX SIZE: P(G) 39369, F(G) 15251, P(G) IRR 6339, F(G) IRR 5231 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 465.87 TCPU 465.46 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 4 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 465.87 TCPU 465.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 465.87 TCPU 465.46 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 223434 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 26 FE 26.0000 0.0000 1.26000000 2 6 C 6.0000 0.0000 0.77000000 5 8 O 8.0000 0.0000 0.74000000 SIZE OF GRID= 39943 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 465.90 TCPU 465.48 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 465.90 TCPU 465.48 ******************************************************************************* Fe(CO)5 CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 24;G SPACE 12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 465.90 TCPU 465.48 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTION(S) NUCLEAR CHARGE 26.0 SYMMETRY SPECIES S P D N. ELECTRONS 26.0 NUMBER OF PRIMITIVE GTOS 17 11 6 NUMBER OF CONTRACTED GTOS 6 4 3 NUMBER OF CLOSED SHELLS 3 2 0 OPEN SHELL OCCUPATION 1 0 7 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 26.0 26 -1.262303491E+03 1.262442132E+03 -1.999890180E+00 4.5E-06 NUCLEAR CHARGE 6.0 SYMMETRY SPECIES S P N. ELECTRONS 6.0 NUMBER OF PRIMITIVE GTOS 10 5 NUMBER OF CONTRACTED GTOS 4 3 NUMBER OF CLOSED SHELLS 2 0 OPEN SHELL OCCUPATION 0 2 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 6.0 10 -3.767972886E+01 3.777215690E+01 -1.997553011E+00 2.1E-06 NUCLEAR CHARGE 8.0 SYMMETRY SPECIES S P N. ELECTRONS 8.0 NUMBER OF PRIMITIVE GTOS 10 6 NUMBER OF CONTRACTED GTOS 4 3 NUMBER OF CLOSED SHELLS 2 0 OPEN SHELL OCCUPATION 0 4 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 8.0 13 -7.480154908E+01 7.478929754E+01 -2.000163814E+00 2.2E-06 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 465.90 TCPU 465.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 466.34 TCPU 465.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 466.44 TCPU 466.02 NUMERICALLY INTEGRATED DENSITY 95.9998274104 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 466.49 TCPU 466.07 CYC 0 ETOT(AU) -1.831529024789E+03 DETOT -1.83E+03 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 466.49 TCPU 466.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 466.49 TCPU 466.07 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -1.7625134E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -5.0212451E-02 AU DIRECT ENERGY BAND GAP: 3.4297 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 466.49 TCPU 466.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 466.49 TCPU 466.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 466.95 TCPU 466.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 467.05 TCPU 466.64 NUMERICALLY INTEGRATED DENSITY 95.9998153891 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 467.11 TCPU 466.69 CYC 1 ETOT(AU) -1.826566737017E+03 DETOT 4.96E+00 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 467.11 TCPU 466.69 DIIS TEST: 0.17210E+02 AT SCF CYCLE 1 - MIX 80 % TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 467.11 TCPU 466.69 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -3.7199462E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -1.9613828E-01 AU DIRECT ENERGY BAND GAP: 4.7853 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 467.11 TCPU 466.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 467.11 TCPU 466.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 467.57 TCPU 467.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 467.67 TCPU 467.25 NUMERICALLY INTEGRATED DENSITY 95.9998525586 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 467.73 TCPU 467.31 CYC 2 ETOT(AU) -1.827909726831E+03 DETOT -1.34E+00 tst 1.58E-01 PX 5.04E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 467.73 TCPU 467.31 DIIS TEST: 0.10856E+02 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 467.73 TCPU 467.31 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.7021846E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -5.1718144E-02 AU DIRECT ENERGY BAND GAP: 5.9457 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 467.73 TCPU 467.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 467.74 TCPU 467.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 468.19 TCPU 467.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 468.29 TCPU 467.88 NUMERICALLY INTEGRATED DENSITY 95.9998223663 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 468.35 TCPU 467.93 CYC 3 ETOT(AU) -1.829558139331E+03 DETOT -1.65E+00 tst 1.52E-02 PX 2.32E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 468.35 TCPU 467.93 DIIS TEST: 0.12024E+01 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 468.35 TCPU 467.93 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.6451150E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.8740403E-02 AU DIRECT ENERGY BAND GAP: 6.1435 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 468.35 TCPU 467.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 468.35 TCPU 467.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 468.81 TCPU 468.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 468.91 TCPU 468.49 NUMERICALLY INTEGRATED DENSITY 95.9998359578 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 468.97 TCPU 468.55 CYC 4 ETOT(AU) -1.829653442444E+03 DETOT -9.53E-02 tst 3.81E-03 PX 6.39E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 468.97 TCPU 468.55 DIIS TEST: 0.65397E+00 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 468.97 TCPU 468.55 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.7136297E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -4.3305801E-02 AU DIRECT ENERGY BAND GAP: 6.2058 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 468.97 TCPU 468.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 468.97 TCPU 468.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 469.43 TCPU 469.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 469.53 TCPU 469.11 NUMERICALLY INTEGRATED DENSITY 95.9998318002 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 469.59 TCPU 469.17 CYC 5 ETOT(AU) -1.829729781502E+03 DETOT -7.63E-02 tst 4.71E-04 PX 2.64E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 469.59 TCPU 469.17 DIIS TEST: 0.16153E+00 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 469.59 TCPU 469.17 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.6746551E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -4.1506285E-02 AU DIRECT ENERGY BAND GAP: 6.1487 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 469.59 TCPU 469.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 469.60 TCPU 469.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 470.06 TCPU 469.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 470.16 TCPU 469.73 NUMERICALLY INTEGRATED DENSITY 95.9998307000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 470.21 TCPU 469.79 CYC 6 ETOT(AU) -1.829739446229E+03 DETOT -9.66E-03 tst 2.00E-05 PX 1.26E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 470.21 TCPU 469.79 DIIS TEST: 0.98728E-01 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 470.21 TCPU 469.79 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.6304913E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.8172880E-02 AU DIRECT ENERGY BAND GAP: 6.1192 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 470.21 TCPU 469.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 470.22 TCPU 469.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 470.68 TCPU 470.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 470.78 TCPU 470.35 NUMERICALLY INTEGRATED DENSITY 95.9998295481 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 470.83 TCPU 470.41 CYC 7 ETOT(AU) -1.829751295031E+03 DETOT -1.18E-02 tst 4.23E-05 PX 1.34E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 470.83 TCPU 470.41 DIIS TEST: 0.23098E-01 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 470.83 TCPU 470.41 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5793918E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5959667E-02 AU DIRECT ENERGY BAND GAP: 6.0404 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 470.84 TCPU 470.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 470.84 TCPU 470.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 471.30 TCPU 470.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 471.40 TCPU 470.98 NUMERICALLY INTEGRATED DENSITY 95.9998285927 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 471.45 TCPU 471.03 CYC 8 ETOT(AU) -1.829754923299E+03 DETOT -3.63E-03 tst 3.93E-05 PX 1.11E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 471.46 TCPU 471.04 DIIS TEST: 0.20948E-03 AT SCF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 471.47 TCPU 471.04 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5822272E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5735523E-02 AU DIRECT ENERGY BAND GAP: 6.0542 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 471.47 TCPU 471.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 471.47 TCPU 471.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 471.93 TCPU 471.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 472.03 TCPU 471.60 NUMERICALLY INTEGRATED DENSITY 95.9998285895 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 472.08 TCPU 471.66 CYC 9 ETOT(AU) -1.829754944337E+03 DETOT -2.10E-05 tst 8.28E-07 PX 1.33E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 472.09 TCPU 471.66 DIIS TEST: 0.86359E-04 AT SCF CYCLE 9 - DIIS ACTIVE - HISTORY: 9 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 472.09 TCPU 471.66 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5836814E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5814346E-02 AU DIRECT ENERGY BAND GAP: 6.0560 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 472.09 TCPU 471.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 472.09 TCPU 471.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 472.55 TCPU 472.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 472.65 TCPU 472.22 NUMERICALLY INTEGRATED DENSITY 95.9998286223 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 472.70 TCPU 472.28 CYC 10 ETOT(AU) -1.829754954372E+03 DETOT -1.00E-05 tst 6.21E-08 PX 3.33E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 472.70 TCPU 472.28 DIIS TEST: 0.24533E-04 AT SCF CYCLE 10 - DIIS ACTIVE - HISTORY: 10 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 472.70 TCPU 472.28 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5855649E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5902221E-02 AU DIRECT ENERGY BAND GAP: 6.0587 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 472.71 TCPU 472.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 472.71 TCPU 472.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 473.17 TCPU 472.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 473.27 TCPU 472.84 NUMERICALLY INTEGRATED DENSITY 95.9998286632 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 473.32 TCPU 472.90 CYC 11 ETOT(AU) -1.829754958494E+03 DETOT -4.12E-06 tst 8.21E-08 PX 3.91E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 473.32 TCPU 472.90 DIIS TEST: 0.64249E-07 AT SCF CYCLE 11 - DIIS ACTIVE - HISTORY: 11 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 473.33 TCPU 472.90 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5854601E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5882847E-02 AU DIRECT ENERGY BAND GAP: 6.0590 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 473.33 TCPU 472.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 473.33 TCPU 472.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 473.79 TCPU 473.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 473.89 TCPU 473.46 NUMERICALLY INTEGRATED DENSITY 95.9998286617 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 473.94 TCPU 473.51 CYC 12 ETOT(AU) -1.829754958475E+03 DETOT 1.87E-08 tst 9.84E-10 PX 3.79E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 473.94 TCPU 473.51 DIIS TEST: 0.74638E-08 AT SCF CYCLE 12 - DIIS ACTIVE - HISTORY: 12 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 473.94 TCPU 473.52 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5855542E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5888069E-02 AU DIRECT ENERGY BAND GAP: 6.0591 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 473.95 TCPU 473.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 473.95 TCPU 473.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 474.41 TCPU 473.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 474.51 TCPU 474.08 NUMERICALLY INTEGRATED DENSITY 95.9998286644 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 474.57 TCPU 474.14 CYC 13 ETOT(AU) -1.829754958489E+03 DETOT -1.42E-08 tst 6.41E-11 PX 1.77E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 474.57 TCPU 474.14 DIIS TEST: 0.10757E-08 AT SCF CYCLE 13 - DIIS ACTIVE - HISTORY: 13 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 474.57 TCPU 474.14 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5855404E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5886894E-02 AU DIRECT ENERGY BAND GAP: 6.0591 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 474.57 TCPU 474.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 474.57 TCPU 474.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 475.03 TCPU 474.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 475.13 TCPU 474.70 NUMERICALLY INTEGRATED DENSITY 95.9998286640 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 475.20 TCPU 474.77 CYC 14 ETOT(AU) -1.829754958486E+03 DETOT 3.36E-09 tst 2.35E-12 PX 2.46E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 475.20 TCPU 474.77 DIIS TEST: 0.88889E-11 AT SCF CYCLE 14 - DIIS ACTIVE - HISTORY: 14 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 475.20 TCPU 474.77 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5855401E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5886899E-02 AU DIRECT ENERGY BAND GAP: 6.0591 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 475.20 TCPU 474.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 475.21 TCPU 474.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 475.68 TCPU 475.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 475.76 TCPU 475.32 NUMERICALLY INTEGRATED DENSITY 95.9998286640 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 475.82 TCPU 475.37 CYC 15 ETOT(AU) -1.829754958486E+03 DETOT 1.58E-10 tst 3.30E-14 PX 2.61E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 475.82 TCPU 475.38 DIIS TEST: 0.17728E-12 AT SCF CYCLE 15 - DIIS ACTIVE - HISTORY: 14 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 475.82 TCPU 475.38 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5855400E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5886891E-02 AU DIRECT ENERGY BAND GAP: 6.0591 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 475.83 TCPU 475.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 475.83 TCPU 475.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 476.29 TCPU 475.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 476.39 TCPU 475.94 NUMERICALLY INTEGRATED DENSITY 95.9998286640 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 476.44 TCPU 475.99 CYC 16 ETOT(AU) -1.829754958486E+03 DETOT 1.39E-11 tst 2.81E-16 PX 2.97E-08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 476.44 TCPU 476.00 DIIS TEST: 0.59876E-14 AT SCF CYCLE 16 - DIIS ACTIVE - HISTORY: 15 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 476.44 TCPU 476.00 INSULATING STATE TOP OF VALENCE BANDS - BAND 48; K 1; EIG -2.5855400E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 49; K 1; EIG -3.5886888E-02 AU DIRECT ENERGY BAND GAP: 6.0591 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 476.45 TCPU 476.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 476.45 TCPU 476.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 476.91 TCPU 476.46 ::: DIPOLE MOMENT ALONG NON PERIODIC DIRECTIONS: ::: A.U. (X) 0.00000E+00 (Y) 0.00000E+00 (Z) 0.00000E+00 ::: DEBYE 0.00000E+00 0.00000E+00 0.00000E+00 ::: PSEUDO TOTAL ENERGY -1.7353673219138E+03 ::: VIRIAL COEFFICIENT 1.0255191550141E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 477.01 TCPU 476.56 NUMERICALLY INTEGRATED DENSITY 95.9998286640 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 477.06 TCPU 476.61 CYC 17 ETOT(AU) -1.829754958486E+03 DETOT 4.55E-12 tst 9.85E-18 PX 2.97E-08 == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -1.8297549584857E+03 CYCLES 17 ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.25000+(PBE EXCH)*0.75000+PBE CORR TOTAL ENERGY(DFT)(AU)( 17) -1.8297549584857E+03 DE 4.5E-12 tester 9.9E-18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 477.06 TCPU 476.61 ******************************************************************************* * FORCE CALCULATION * ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFG TELAPSE 477.25 TCPU 476.80 INFORMATION **** EXCPOG **** EXCH. BIPO BUFFER LENGTH (WORDS) = 893736 INFORMATION **** GENPOG **** BIPO BUFFER LENGTH (WORDS) = 196100 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELXG TELAPSE 479.86 TCPU 479.41 CARTESIAN FORCES IN HARTREE/BOHR (ANALYTICAL) ATOM X Y Z 1 26 -8.881784197001E-15 0.000000000000E+00 0.000000000000E+00 2 6 1.431152123388E-05 0.000000000000E+00 0.000000000000E+00 3 6 -7.155760613387E-06 1.239414095444E-05 -3.700743415417E-17 4 6 -7.155760613387E-06 -1.239414095444E-05 -3.700743415417E-17 5 8 9.119735853602E-06 0.000000000000E+00 0.000000000000E+00 6 8 -4.559867923248E-06 7.897922913003E-06 1.850371707709E-17 7 8 -4.559867923248E-06 -7.897922913003E-06 0.000000000000E+00 8 6 -5.921189464668E-16 0.000000000000E+00 5.640839138010E-06 9 6 -6.661338147751E-16 0.000000000000E+00 -5.640839138010E-06 10 8 -5.736152293897E-16 0.000000000000E+00 -1.893254333751E-05 11 8 -5.551115123126E-16 0.000000000000E+00 1.893254333751E-05 RESULTANT FORCE 2.942091015257E-15 0.000000000000E+00 -5.551115123126E-17 SYMMETRY ALLOWED FORCES (ANALYTICAL) (DIRECTION, FORCE) 1 2.4788282E-05 2 1.5795846E-05 3 7.9773512E-06 4 -2.6774660E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTGRA TELAPSE 480.16 TCPU 479.71 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH FORCE CONSTANT MATRIX - NUMERICAL ESTIMATE HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MAX ABS(DGRAD): MAXIMUM ABSOLUTE GRADIENT DIFFERENCE WITH RESPECT TO THE CENTRAL POINT DE: ENERGY DIFFERENCE WITH RESPECT TO THE CENTRAL POINT (DE IS EXPECTED TO BE POSITIVE FOR ALL DISPLACEMENTS) ATOM MAX ABS(DGRAD) TOTAL ENERGY (AU) N.CYC DE SYM CENTRAL POINT -1.829754958486E+03 17 0.0000E+00 12 3 C DX 2.9611E-03 -1.829754952755E+03 11 5.7311E-06 2 3 C DX 2.9844E-03 -1.829754951669E+03 11 6.8167E-06 2 3 C DY GENERATED FROM A PREVIOUS LINE 3 C DZ 6.1657E-04 -1.829754956804E+03 12 1.6819E-06 2 3 C DZ 6.1433E-04 -1.829754956816E+03 12 1.6692E-06 2 6 O DX 2.9097E-03 -1.829754952765E+03 13 5.7207E-06 2 6 O DX 2.8827E-03 -1.829754954041E+03 10 4.4446E-06 2 6 O DY GENERATED FROM A PREVIOUS LINE 6 O DZ 2.3186E-04 -1.829754958211E+03 12 2.7483E-07 2 6 O DZ 2.3410E-04 -1.829754958211E+03 12 2.7453E-07 2 8 C DX 6.8111E-04 -1.829754956436E+03 12 2.0499E-06 2 8 C DX 6.8076E-04 -1.829754956436E+03 12 2.0493E-06 2 8 C DY GENERATED FROM A PREVIOUS LINE 8 C DZ 7.5966E-03 -1.829754936363E+03 11 2.2123E-05 6 8 C DZ 7.4667E-03 -1.829754938028E+03 11 2.0458E-05 6 10 O DX 2.9213E-04 -1.829754957934E+03 12 5.5136E-07 2 10 O DX 2.9212E-04 -1.829754957934E+03 12 5.5133E-07 2 10 O DY GENERATED FROM A PREVIOUS LINE 10 O DZ 6.9166E-03 -1.829754939790E+03 12 1.8696E-05 6 10 O DZ 7.0624E-03 -1.829754937671E+03 13 2.0815E-05 6 CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 24;G SPACE 12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 818.38 TCPU 817.56 MATRIX SIZE: P(G) 39369, F(G) 15251, P(G) IRR 6339, F(G) IRR 5231 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 818.38 TCPU 817.56 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 4 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 818.38 TCPU 817.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 818.38 TCPU 817.56 ATOMIC BORN CHARGE TENSOR (UNITS OF e, ELECTRON CHARGE). DYNAMIC CHARGE = 1/3 * TRACE . ATOM 1 FE DYNAMIC CHARGE -2.123699 1 2 3 1 -2.0968E+00 0.0000E+00 0.0000E+00 2 -1.1102E-16 -2.0968E+00 0.0000E+00 3 0.0000E+00 -3.1764E-22 -2.1775E+00 ATOM 2 C DYNAMIC CHARGE 1.236891 1 2 3 1 2.7467E+00 0.0000E+00 0.0000E+00 2 0.0000E+00 5.4259E-01 0.0000E+00 3 0.0000E+00 0.0000E+00 4.2138E-01 ATOM 3 C DYNAMIC CHARGE 1.236891 1 2 3 1 1.0936E+00 -9.5441E-01 0.0000E+00 2 -9.5441E-01 2.1957E+00 0.0000E+00 3 0.0000E+00 1.0588E-22 4.2138E-01 ATOM 4 C DYNAMIC CHARGE 1.236891 1 2 3 1 1.0936E+00 9.5441E-01 0.0000E+00 2 9.5441E-01 2.1957E+00 0.0000E+00 3 0.0000E+00 1.0588E-22 4.2138E-01 ATOM 5 O DYNAMIC CHARGE -0.813613 1 2 3 1 -2.0005E+00 0.0000E+00 0.0000E+00 2 0.0000E+00 -2.5127E-01 0.0000E+00 3 0.0000E+00 0.0000E+00 -1.8904E-01 ATOM 6 O DYNAMIC CHARGE -0.813613 1 2 3 1 -6.8858E-01 7.5745E-01 4.1359E-25 2 7.5745E-01 -1.5632E+00 0.0000E+00 3 1.0588E-22 5.2940E-23 -1.8904E-01 ATOM 7 O DYNAMIC CHARGE -0.813613 1 2 3 1 -6.8858E-01 -7.5745E-01 -4.1359E-25 2 -7.5745E-01 -1.5632E+00 0.0000E+00 3 -1.0588E-22 5.2940E-23 -1.8904E-01 ATOM 8 C DYNAMIC CHARGE 1.171215 1 2 3 1 4.6724E-01 0.0000E+00 5.6469E-22 2 0.0000E+00 4.6724E-01 0.0000E+00 3 0.0000E+00 0.0000E+00 2.5792E+00 ATOM 9 C DYNAMIC CHARGE 1.171215 1 2 3 1 4.6724E-01 0.0000E+00 -5.6469E-22 2 0.0000E+00 4.6724E-01 0.0000E+00 3 0.0000E+00 0.0000E+00 2.5792E+00 ATOM 10 O DYNAMIC CHARGE -0.744282 1 2 3 1 -1.9697E-01 0.0000E+00 0.0000E+00 2 0.0000E+00 -1.9697E-01 0.0000E+00 3 0.0000E+00 0.0000E+00 -1.8389E+00 ATOM 11 O DYNAMIC CHARGE -0.744282 1 2 3 1 -1.9697E-01 0.0000E+00 0.0000E+00 2 0.0000E+00 -1.9697E-01 0.0000E+00 3 0.0000E+00 0.0000E+00 -1.8389E+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; 6; 5; SGV | 7; 8; 9; SGH | 10; S6 | 11; 12; IRREP/CLA E C3 C2 SGV SGH S6 --------------------------------------------------- MULTIP | 1 2 3 3 1 2 --------------------------------------------------- A'1 | 1.00 1.00 1.00 1.00 1.00 1.00 A'2 | 1.00 1.00 -1.00 -1.00 1.00 1.00 A" | 1.00 1.00 -1.00 1.00 -1.00 -1.00 E' | 2.00 -1.00 0.00 0.00 2.00 -1.00 E" | 2.00 -1.00 0.00 0.00 -2.00 1.00 A'1-(1, 4); A'2-(1, 2); A" -(1, 5); E' -(2, 7); E" -(2, 4); BORN CHARGE VECTOR IN THE BASIS OF NORMAL MODES (UNITS OF e*M_E**(-1/2) ). e AND M_E ARE UNITS OF ELECTRON CHARGE AND MASS, RESPECTIVELY. MODE X Y Z 1 -0.19503E-16 -0.32504E-18 0.34415E-40 2 0.32504E-18 -0.21453E-16 0.58609E-37 3 0.00000E+00 0.00000E+00 -0.35901E-17 4 0.81261E-19 0.00000E+00 -0.16252E-18 5 0.40630E-19 0.00000E+00 0.16252E-18 6 0.13197E-15 0.36681E-15 0.89959E-24 7 0.39617E-04 0.00000E+00 0.34415E-40 8 0.00000E+00 0.39617E-04 -0.52434E-24 9 0.60945E-19 0.00000E+00 0.16252E-18 10 0.40630E-19 0.00000E+00 0.00000E+00 11 0.55145E-03 0.00000E+00 0.68830E-40 12 0.20315E-18 0.55145E-03 -0.45834E-24 13 0.00000E+00 0.00000E+00 0.63944E-03 14 0.00000E+00 0.00000E+00 0.00000E+00 15 0.00000E+00 0.00000E+00 -0.32504E-18 16 -0.14107E-15 -0.54674E-14 -0.88080E-26 17 0.58508E-17 0.39655E-16 -0.16656E-18 18 -0.58508E-17 -0.43556E-16 -0.13757E-18 19 0.00000E+00 0.23669E-02 0.32691E-24 20 0.23669E-02 0.65009E-18 0.00000E+00 21 0.00000E+00 0.00000E+00 -0.15972E-02 22 0.38599E-18 -0.93236E-03 -0.71532E-24 23 -0.93236E-03 0.00000E+00 0.51623E-40 24 0.00000E+00 0.00000E+00 0.00000E+00 25 0.00000E+00 0.00000E+00 0.81261E-19 26 0.00000E+00 0.00000E+00 -0.92238E-02 27 -0.96398E-02 0.00000E+00 0.86038E-41 28 -0.32504E-18 -0.96398E-02 -0.73149E-24 29 0.26696E-01 0.00000E+00 0.00000E+00 30 0.60945E-18 0.26696E-01 0.72643E-24 31 0.00000E+00 0.00000E+00 0.28752E-01 32 -0.12254E-15 -0.36112E-15 -0.26514E-18 33 0.11767E-15 0.34747E-15 0.27382E-18 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH VIBRATIONAL CONTRIBUTIONS TO THE STATIC POLARIZABILITY TENSOR HAVE THE DIMENSIONS OF A VOLUME [BOHR**3]. THEY ARE COMPUTED FOR EACH nth MODE AS: f_(n,ij) = 1 / (4 * pi * eps0) * 4 * pi * Z_(n,i) * Z_(n,j) / nu_n**2 WHERE: 1/(4*pi*eps0) 1 A.U. [M*L**3*T**(-4)*C**(-2)] Z_(n,i) ith COMPONENT OF BORN CHARGE VECTOR IN THE BASIS OF NORMAL MODES ( e*M_E**(-1/2) ) [C*T*M**(-1/2)] nu_n FREQUENCY (HARTREE) [T**(-1)] e, M_E UNITS OF ELECTRON CHARGE AND MASS, RESPECTIVELY M, L, T, C MASS, LENGTH, TIME, CURRENT, RESPECTIVELY HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MODE CARTESIAN AXES SYSTEM 7 0.02437 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 8 0.00000 0.00000 0.00000 0.00000 0.02437 -0.00000 0.00000 -0.00000 0.00000 11 1.12785 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 12 0.00000 0.00000 -0.00000 0.00000 1.12785 -0.00000 -0.00000 -0.00000 0.00000 13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.42174 19 0.00000 0.00000 0.00000 0.00000 1.18766 0.00000 0.00000 0.00000 0.00000 20 1.18766 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.47435 22 0.00000 -0.00000 -0.00000 -0.00000 0.15777 0.00000 -0.00000 0.00000 0.00000 23 0.15777 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 9.42341 27 9.07469 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 28 0.00000 0.00000 0.00000 0.00000 9.07469 0.00000 0.00000 0.00000 0.00000 29 7.49649 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 30 0.00000 0.00000 0.00000 0.00000 7.49649 0.00000 0.00000 0.00000 0.00000 31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 8.49082 SUM TENSOR OF THE VIBRATIONAL CONTRIBUTIONS TO THE' STATIC POLARIZABILITY TENSOR 19.06881 0.00000 -0.00000 0.00000 19.06881 -0.00000 -0.00000 -0.00000 19.81032 INTEGRATED IR INTENSITIES, IN UNITS OF KM/MOL, ARE COMPUTED UNDER THE HYPOTHESIS OF ISOTROPIC RESPONSE (I.E. POWDER SAMPLE): INTENS_n = 1 / (4 * pi * eps0) * pi * N_AV / 3 / c**2 * * d_n * ( Z_(n,x)**2 + Z_(n,y)**2 + Z_(n,z)**2 ) = 0.17770712E+07 * d_n * ( Z_(n,x)**2 + Z_(n,y)**2 + Z_(n,z)**2 ) WHERE: 1/(4*pi*eps0) 1 A.U. [M*L**3*T**(-4)*C**(-2)] N_AV AVOGADRO'S NUMBER [QM**(-1)] c SPEED OF LIGHT [L*T**(-1)] d_n DEGENERACY OF THE MODE Z_(n,x) xth COMPONENT OF BORN CHARGE VECTOR IN THE BASIS OF NORMAL MODES ( e*M_E**(-1/2) ) [C*T*M**(-1/2)] M,L,T,C,QM MASS, LENGTH, TIME, CURRENT, QUANTITY OF MATTER, RESPECTIVELY HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH EIGENVALUES (EIGV) OF THE MASS WEIGHTED HESSIAN MATRIX AND HARMONIC TRANSVERSE OPTICAL (TO) FREQUENCIES. IRREP LABELS REFER TO SYMMETRY REPRESENTATION ANALYSIS; A AND I INDICATE WHETHER THE MODE IS ACTIVE OR INACTIVE, RESPECTIVELY, FOR IR AND RAMAN; INTEGRATED IR INTENSITIES IN BRACKETS. CONVERSION FACTORS FOR FREQUENCIES: 1 CM**(-1) = 0.4556335E-05 HARTREE 1 THZ = 0.3335641E+02 CM**(-1) HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MODES EIGV FREQUENCIES IRREP IR INTENS RAMAN (HARTREE**2) (CM**-1) (THZ) (KM/MOL) 1- 2 -0.5519E-20 0.0000 0.0000 (E' ) A ( 0.00) A 3- 3 -0.1509E-20 0.0000 0.0000 (A" ) A ( 0.00) I 4- 5 -0.1360E-20 0.0000 0.0000 (E" ) I ( 0.00) A 6- 6 0.9516E-21 0.0000 0.0000 (A'2) I ( 0.00) I 7- 8 0.6441E-07 55.7006 1.6699 (E' ) A ( 0.01) A 9- 10 0.2309E-06 105.4513 3.1614 (E" ) I ( 0.00) A 11- 12 0.2696E-06 113.9644 3.4166 (E' ) A ( 1.08) A 13- 13 0.2876E-06 117.6995 3.5285 (A" ) A ( 0.73) I 14- 15 0.3249E-05 395.5986 11.8597 (E" ) I ( 0.00) A 16- 16 0.3335E-05 400.7971 12.0156 (A'2) I ( 0.00) I 17- 17 0.4080E-05 443.3178 13.2903 (A'1) I ( 0.00) A 18- 18 0.4534E-05 467.3272 14.0101 (A'1) I ( 0.00) A 19- 20 0.4717E-05 476.6688 14.2902 (E' ) A ( 19.91) A 21- 21 0.5378E-05 508.9653 15.2584 (A" ) A ( 4.53) I 22- 23 0.5510E-05 515.1774 15.4446 (E' ) A ( 3.09) A 24- 25 0.7464E-05 599.6181 17.9761 (E" ) I ( 0.00) A 26- 26 0.9028E-05 659.4636 19.7702 (A" ) A ( 151.19) I 27- 28 0.1024E-04 702.3210 21.0551 (E' ) A ( 330.27) A 29- 30 0.9507E-04 2139.9792 64.1550 (E' ) A ( 2533.05) A 31- 31 0.9736E-04 2165.5615 64.9219 (A" ) A ( 1469.02) I 32- 32 0.9736E-04 2165.6301 64.9240 (A'1) I ( 0.00) A 33- 33 0.1046E-03 2244.5037 67.2885 (A'1) I ( 0.00) A RAMAN INTENSITIES UNDER PLACZECK APPROXIMATION ARE COMPUTED AS: DIRECTIONAL (SINGLE CRYSTAL) : I_ij(n)= VOLUME*X(n,i,j)**2 ISOTROPIC (POLYCRYSTALLINE POWDERS, GASES) : G_0(n) = 1/3*(SUM_i X(n,i,i))**2 G_1(n) = 1/2*SUM_i,j (X(n,i,j)+X(n,j,i))**2 G_2(n) = 1/3*SUM_i,j (X(n,i,i)-X(n,j,j))**2 I_par(n) = VOLUME*( 15*G_0(n) + 6*(G_1(n) + G_2(n)) ) I_perp(n) = VOLUME*9/2*( G_1(n) + G_2(n) ) I_tot(n) = I_par(n) + I_perp(n) WHERE X(n,i,j) IS THE i,j-th COMPONENT OF THE RAMAN TENSOR IN THE BASIS OF NORMAL MODE n ALL VALUES ARE NORMALIZED TO THE MOST INTENSE PEAK INTENSITIES HAVE BEEN CALCULATED AT TEMPERATURE : 298.1 K FREQUENCY OF INCOMING LASER : 632.8 NM REFERENCES TO BE QUOTED FOR RAMAN INTENSITIES: L.MASCHIO, B.KIRTMAN, M.RERAT, R.ORLANDO and R.DOVESI, JCP 139, 164101 (2013) L.MASCHIO, B.KIRTMAN, M.RERAT, R.ORLANDO and R.DOVESI, JCP 139, 164102 (2013) -- AVERAGED ISOTROPIC INTENSITIES (ARBITRARY UNITS) MODES FREQUENCIES I_tot I_par I_perp ---------------------------------------------------------------- 7- 8 55.7006 (E' ) 1000.00 571.43 428.57 9- 10 105.4513 (E" ) 783.21 447.55 335.66 11- 12 113.9644 (E' ) 214.51 122.58 91.93 14- 15 395.5986 (E" ) 1.46 0.83 0.62 17- 17 443.3178 (A'1) 125.80 125.19 0.60 18- 18 467.3272 (A'1) 28.91 18.81 10.10 19- 20 476.6688 (E' ) 0.17 0.10 0.07 22- 23 515.1774 (E' ) 8.63 4.93 3.70 24- 25 599.6181 (E" ) 0.04 0.02 0.02 27- 28 702.3210 (E' ) 0.92 0.52 0.39 29- 30 2139.9792 (E' ) 80.74 46.14 34.60 32- 32 2165.6301 (A'1) 94.48 54.00 40.48 33- 33 2244.5037 (A'1) 35.14 33.44 1.70 -- DIRECTIONAL INTENSITIES (ARBITRARY UNITS) MODES FREQUENCIES I_xx I_xy I_xz I_yy I_yz I_zz ---------------------------------------------------------------------------- 7- 8 55.7006 (E' ) 1000.00 999.99 0.00 999.97 0.00 0.00 9- 10 105.4513 (E" ) 0.00 0.00 783.20 0.00 783.19 0.00 11- 12 113.9644 (E' ) 214.51 214.51 0.00 214.51 0.00 0.00 14- 15 395.5986 (E" ) 0.00 0.00 1.46 0.00 1.46 0.00 17- 17 443.3178 (A'1) 96.14 0.00 0.00 96.14 0.00 161.64 18- 18 467.3272 (A'1) 38.41 0.00 0.00 38.41 0.00 32.39 19- 20 476.6688 (E' ) 0.17 0.17 0.00 0.17 0.00 0.00 22- 23 515.1774 (E' ) 8.63 8.63 0.00 8.63 0.00 0.00 24- 25 599.6181 (E" ) 0.00 0.00 0.04 0.00 0.04 0.00 27- 28 702.3210 (E' ) 0.92 0.92 0.00 0.92 0.00 0.00 29- 30 2139.9792 (E' ) 80.74 80.74 0.00 80.74 0.00 0.00 32- 32 2165.6301 (A'1) 65.02 0.00 0.00 65.02 0.00 247.85 33- 33 2244.5037 (A'1) 14.22 0.00 0.00 14.22 0.00 74.70 ****************************************************************************** * CALCULATION OF INFRARED ABSORBANCE / REFLECTANCE SPECTRA, REFRACTIVE INDEX * * AND DIELECTRIC FUNCTION BASED ON THE CLASSICAL DISPERSION RELATION [1]. * * * * ABSORBANCE SPECTRA ARE AVERAGED OVER THE DIRECTIONS X, Y, Z. THEY REFER TO * * ISOTROPIC RESPONSE. * * * * ALL THE CURVES HAVE BEEN COMPUTED WITH THE FOLLOWING PARAMETERS: * * FREQUENCY RANGE : [ 0.00, 2644.50] CM**(-1) * * STEP SIZE : 1.00 CM**(-1) NUMBER OF POINTS : 2646 * * DAMPING FACTOR: 8.00 CM**(-1) * * * * OUTPUT WRITTEN IN FILE IRSPEC.DAT: * * COLUMN 1: FREQ (CM**-1) * * COLUMN 2: WAVELEN (NM) * * COLUMN 3: ABSORB - RAW SPECTRUM WITH I(KM/MOL) AND LORENTZIAN PEAKS * * * * WARNING: REFLECTANCE SPECTRUM, REFRACTIVE INDEX AND DIELECTRIC FUNCTION * * NOT IMPLEMENTED FOR NON 3D-PERIODIC SYSTEMS. * * OUTPUT IS LIMITED TO FIRST THREE COLUMNS OF FILE IRSPEC.DAT. * * * * BIBLIOGRAPHY FOR THE METHOD: * * [1] J. Decius, R. Hexter, Molecular Vibrations in Crystals. * * 1977, McGraw-Hill, New York. * * [2] C.F. Bohren, D. Huffman, Absorption and Scattering of Light by Small * * Particles. 1983, Wiley-Interscience Publication, New York, p. 356. * * BIBLIOGRAPHY FOR APPLICATIONS: * * [3] A.M. Ferrari, L. Valenzano, A. Meyer, R. Orlando, R. Dovesi, * * Quantum-Mechanical ab Initio Simulation of the Raman and IR Spectra * * of Fe3Al2Si3O12 Almandine. J. Phys. Chem. A 113, 11289-11294 (2009). * * [4] R. Dovesi, M. De La Pierre, A.M. Ferrari, F. Pascale, L. Maschio, * * C.M. Zicovich-Wilson, The IR vibrational properties of six members * * of the garnet family: A quantum mechanical ab initio study. * * Am. Miner. 96, 1787-1798 (2011). * * [5] R. Demichelis, H. Suto, Y. Noel et al., The infrared spectrum of * * ortho-enstatite from reflectance experiments and first-principle * * simulations. Mon. Not. R. Astron. Soc. 420, 147-154 (2012). * ****************************************************************************** ****************************************************************************** * CALCULATION OF THE RAMAN SPECTRA * * OF POLYCRYSTALLINE POWDERS AND SINGLE CRYSTALS * * * * TRANSVERSE OPTICAL MODES HAVE BEEN USED. * * ALL THE CURVES HAVE BEEN COMPUTED BY DESCRIBING EACH PEAK WITH A * * PSEUDO-VOIGT FUNCTION PV: * * PV = ETA*LOR + (1-ETA)*GAU * * * * NOTE THAT: ETA=1 GIVES THE PURE LORENTZIAN PEAK * * ETA=0 GIVES THE PURE GAUSSIAN PEAK * * * * THE FOLLOWING PARAMETERS HAVE BEEN USED: * * FREQUENCY RANGE : [ 0.00, 2917.85] CM**(-1) * * STEP SIZE : 1.00 CM**(-1) NUMBER OF POINTS : 2919 * * DAMPING FACTOR: 8.00 CM**(-1) ETA FACTOR : 0.50 * * * * OUTPUT WRITTEN IN FILE RAMSPEC.DAT: * * * * COLUMN 1: FREQ (CM**-1) * * COLUMN 2: POLYCRYSTALLINE - total * * COLUMN 3: POLYCRYSTALLINE - parallel polarisation * * COLUMN 4: POLYCRYSTALLINE - perpendicular polarisation * * COLUMNS 5-10: SINGLE CRYSTAL - xx, xy, xz, yy, yz, zz polarisations * * * ****************************************************************************** NORMAL MODES NORMALIZED TO CLASSICAL AMPLITUDES (IN BOHR) FREQ(CM**-1) 0.00 0.00 0.00 0.00 0.00 0.00 AT. 1 FE X -0.0714 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 -0.0714 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0714 0.0000 0.0000 0.0000 AT. 2 C X -0.0714 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 -0.0714 0.0000 0.0000 0.0000 -0.0780 Z 0.0000 0.0000 0.0714 0.0624 0.0360 0.0000 AT. 3 C X -0.0714 0.0000 0.0000 0.0000 0.0000 0.0676 Y 0.0000 -0.0714 0.0000 0.0000 0.0000 0.0390 Z 0.0000 0.0000 0.0714 -0.0624 0.0360 0.0000 AT. 4 C X -0.0714 -0.0000 0.0000 0.0000 0.0000 -0.0676 Y -0.0000 -0.0714 0.0000 0.0000 0.0000 0.0390 Z 0.0000 0.0000 0.0714 0.0000 -0.0721 0.0000 AT. 5 O X -0.0714 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 -0.0714 0.0000 0.0000 0.0000 -0.1276 Z 0.0000 0.0000 0.0714 0.1021 0.0589 0.0000 AT. 6 O X -0.0714 0.0000 0.0000 0.0000 0.0000 0.1105 Y 0.0000 -0.0714 0.0000 0.0000 0.0000 0.0638 Z 0.0000 0.0000 0.0714 -0.1021 0.0589 0.0000 AT. 7 O X -0.0714 -0.0000 0.0000 0.0000 0.0000 -0.1105 Y -0.0000 -0.0714 0.0000 0.0000 0.0000 0.0638 Z 0.0000 0.0000 0.0714 0.0000 -0.1179 0.0000 AT. 8 C X -0.0714 0.0000 0.0000 -0.0628 -0.0363 0.0000 Y 0.0000 -0.0714 0.0000 0.0363 -0.0628 0.0000 Z 0.0000 0.0000 0.0714 0.0000 0.0000 0.0000 AT. 9 C X -0.0714 0.0000 0.0000 0.0628 0.0363 0.0000 Y 0.0000 -0.0714 0.0000 -0.0363 0.0628 0.0000 Z 0.0000 0.0000 0.0714 0.0000 0.0000 0.0000 AT. 10 O X -0.0714 0.0000 0.0000 -0.1023 -0.0591 0.0000 Y 0.0000 -0.0714 0.0000 0.0591 -0.1023 0.0000 Z 0.0000 0.0000 0.0714 0.0000 0.0000 0.0000 AT. 11 O X -0.0714 0.0000 0.0000 0.1023 0.0591 0.0000 Y 0.0000 -0.0714 0.0000 -0.0591 0.1023 0.0000 Z 0.0000 0.0000 0.0714 0.0000 0.0000 0.0000 FREQ(CM**-1) 55.70 55.70 105.45 105.45 113.96 113.96 AT. 1 FE X 0.0084 0.0000 0.0000 0.0000 0.0603 0.0000 Y 0.0000 0.0084 0.0000 0.0000 0.0000 0.0603 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 2 C X 0.0109 0.0000 0.0000 0.0000 0.0680 0.0000 Y 0.0000 -0.1086 0.0000 0.0000 0.0000 0.0037 Z 0.0000 0.0000 -0.0484 -0.0280 0.0000 0.0000 AT. 3 C X -0.0787 -0.0518 0.0000 0.0000 0.0197 -0.0278 Y -0.0518 -0.0190 0.0000 0.0000 -0.0278 0.0519 Z 0.0000 0.0000 0.0484 -0.0280 0.0000 0.0000 AT. 4 C X -0.0787 0.0518 0.0000 0.0000 0.0197 0.0278 Y 0.0518 -0.0190 0.0000 0.0000 0.0278 0.0519 Z 0.0000 0.0000 0.0000 0.0559 0.0000 0.0000 AT. 5 O X 0.0114 0.0000 0.0000 0.0000 0.0679 0.0000 Y 0.0000 -0.2207 0.0000 0.0000 0.0000 -0.0941 Z 0.0000 0.0000 -0.1368 -0.0790 0.0000 0.0000 AT. 6 O X -0.1627 -0.1005 0.0000 0.0000 -0.0536 -0.0701 Y -0.1005 -0.0466 0.0000 0.0000 -0.0701 0.0274 Z 0.0000 0.0000 0.1368 -0.0790 0.0000 0.0000 AT. 7 O X -0.1627 0.1005 0.0000 0.0000 -0.0536 0.0701 Y 0.1005 -0.0466 0.0000 0.0000 0.0701 0.0274 Z 0.0000 0.0000 0.0000 0.1580 0.0000 0.0000 AT. 8 C X 0.0749 0.0000 -0.0373 -0.0215 -0.0111 0.0000 Y 0.0000 0.0749 0.0215 -0.0373 0.0000 -0.0111 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 9 C X 0.0749 0.0000 0.0373 0.0215 -0.0111 0.0000 Y 0.0000 0.0749 -0.0215 0.0373 0.0000 -0.0111 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 10 O X 0.1410 0.0000 -0.1018 -0.0588 -0.1178 0.0000 Y 0.0000 0.1410 0.0588 -0.1018 0.0000 -0.1178 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 11 O X 0.1410 0.0000 0.1018 0.0588 -0.1178 0.0000 Y 0.0000 0.1410 -0.0588 0.1018 0.0000 -0.1178 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 FREQ(CM**-1) 117.70 395.60 395.60 400.80 443.32 467.33 AT. 1 FE X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0517 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 2 C X 0.0000 0.0000 0.0000 0.0000 -0.0377 0.0382 Y 0.0000 0.0000 0.0000 -0.0807 0.0000 0.0000 Z -0.0090 -0.0767 -0.0443 0.0000 0.0000 0.0000 AT. 3 C X 0.0000 0.0000 0.0000 0.0699 0.0188 -0.0191 Y 0.0000 0.0000 0.0000 0.0404 -0.0326 0.0331 Z -0.0090 0.0767 -0.0443 0.0000 0.0000 0.0000 AT. 4 C X 0.0000 0.0000 0.0000 -0.0699 0.0188 -0.0191 Y 0.0000 0.0000 0.0000 0.0404 0.0326 -0.0331 Z -0.0090 0.0000 0.0886 0.0000 0.0000 0.0000 AT. 5 O X 0.0000 0.0000 0.0000 0.0000 -0.0409 0.0410 Y 0.0000 0.0000 0.0000 0.0370 0.0000 0.0000 Z -0.1199 0.0325 0.0188 0.0000 0.0000 0.0000 AT. 6 O X 0.0000 0.0000 0.0000 -0.0321 0.0204 -0.0205 Y 0.0000 0.0000 0.0000 -0.0185 -0.0354 0.0355 Z -0.1199 -0.0325 0.0188 0.0000 0.0000 0.0000 AT. 7 O X 0.0000 0.0000 0.0000 0.0321 0.0204 -0.0205 Y 0.0000 0.0000 0.0000 -0.0185 0.0354 -0.0355 Z -0.1199 0.0000 -0.0375 0.0000 0.0000 0.0000 AT. 8 C X 0.0000 0.0551 0.0318 0.0000 0.0000 0.0000 Y 0.0000 -0.0318 0.0551 0.0000 0.0000 0.0000 Z 0.0568 0.0000 0.0000 0.0000 -0.0480 -0.0453 AT. 9 C X 0.0000 -0.0551 -0.0318 0.0000 0.0000 0.0000 Y 0.0000 0.0318 -0.0551 0.0000 0.0000 0.0000 Z 0.0568 0.0000 0.0000 0.0000 0.0480 0.0453 AT. 10 O X 0.0000 -0.0274 -0.0158 0.0000 0.0000 0.0000 Y 0.0000 0.0158 -0.0274 0.0000 0.0000 0.0000 Z 0.0569 0.0000 0.0000 0.0000 -0.0516 -0.0485 AT. 11 O X 0.0000 0.0274 0.0158 0.0000 0.0000 0.0000 Y 0.0000 -0.0158 0.0274 0.0000 0.0000 0.0000 Z 0.0569 0.0000 0.0000 0.0000 0.0516 0.0485 FREQ(CM**-1) 476.67 476.67 508.97 515.18 515.18 599.62 AT. 1 FE X 0.0000 -0.0121 0.0000 0.0000 0.0248 0.0000 Y -0.0121 0.0000 0.0000 0.0248 0.0000 0.0000 Z 0.0000 0.0000 0.0241 0.0000 0.0000 0.0000 AT. 2 C X 0.0000 0.0167 0.0000 0.0000 -0.0507 0.0000 Y 0.0761 0.0000 0.0000 0.0562 0.0000 0.0000 Z 0.0000 0.0000 0.0496 0.0000 0.0000 0.0574 AT. 3 C X 0.0257 0.0612 0.0000 0.0463 0.0295 0.0000 Y 0.0316 0.0257 0.0000 -0.0240 0.0463 0.0000 Z 0.0000 0.0000 0.0496 0.0000 0.0000 -0.0574 AT. 4 C X -0.0257 0.0612 0.0000 -0.0463 0.0295 0.0000 Y 0.0316 -0.0257 0.0000 -0.0240 -0.0463 0.0000 Z 0.0000 0.0000 0.0496 0.0000 0.0000 0.0000 AT. 5 O X 0.0000 0.0163 0.0000 0.0000 -0.0550 0.0000 Y -0.0281 0.0000 0.0000 -0.0209 0.0000 0.0000 Z 0.0000 0.0000 -0.0147 0.0000 0.0000 -0.0139 AT. 6 O X -0.0192 -0.0170 0.0000 0.0148 -0.0295 0.0000 Y 0.0052 -0.0192 0.0000 -0.0465 0.0148 0.0000 Z 0.0000 0.0000 -0.0147 0.0000 0.0000 0.0139 AT. 7 O X 0.0192 -0.0170 0.0000 -0.0148 -0.0295 0.0000 Y 0.0052 0.0192 0.0000 -0.0465 -0.0148 0.0000 Z 0.0000 0.0000 -0.0147 0.0000 0.0000 0.0000 AT. 8 C X 0.0000 -0.0617 0.0000 0.0000 0.0221 0.0568 Y -0.0617 0.0000 0.0000 0.0221 0.0000 -0.0328 Z 0.0000 0.0000 -0.0418 0.0000 0.0000 0.0000 AT. 9 C X 0.0000 -0.0617 0.0000 0.0000 0.0221 -0.0568 Y -0.0617 0.0000 0.0000 0.0221 0.0000 0.0328 Z 0.0000 0.0000 -0.0418 0.0000 0.0000 0.0000 AT. 10 O X 0.0000 0.0241 0.0000 0.0000 -0.0061 -0.0169 Y 0.0241 0.0000 0.0000 -0.0061 0.0000 0.0098 Z 0.0000 0.0000 -0.0445 0.0000 0.0000 0.0000 AT. 11 O X 0.0000 0.0241 0.0000 0.0000 -0.0061 0.0169 Y 0.0241 0.0000 0.0000 -0.0061 0.0000 -0.0098 Z 0.0000 0.0000 -0.0445 0.0000 0.0000 0.0000 FREQ(CM**-1) 599.62 659.46 702.32 702.32 2139.98 2139.98 AT. 1 FE X 0.0000 0.0000 0.0323 0.0000 -0.0005 0.0000 Y 0.0000 0.0000 0.0000 0.0323 0.0000 -0.0005 Z 0.0000 0.0375 0.0000 0.0000 0.0000 0.0000 AT. 2 C X 0.0000 0.0000 -0.0131 0.0000 0.0430 0.0000 Y 0.0000 0.0000 0.0000 -0.0383 0.0000 -0.0007 Z 0.0331 -0.0472 0.0000 0.0000 0.0000 0.0000 AT. 3 C X 0.0000 0.0000 -0.0320 -0.0109 0.0102 -0.0189 Y 0.0000 0.0000 -0.0109 -0.0194 -0.0189 0.0321 Z 0.0331 -0.0472 0.0000 0.0000 0.0000 0.0000 AT. 4 C X 0.0000 0.0000 -0.0320 0.0109 0.0102 0.0189 Y 0.0000 0.0000 0.0109 -0.0194 0.0189 0.0321 Z -0.0662 -0.0472 0.0000 0.0000 0.0000 0.0000 AT. 5 O X 0.0000 0.0000 -0.0141 0.0000 -0.0309 0.0000 Y 0.0000 0.0000 0.0000 0.0106 0.0000 0.0002 Z -0.0081 0.0119 0.0000 0.0000 0.0000 0.0000 AT. 6 O X 0.0000 0.0000 0.0044 0.0107 -0.0075 0.0135 Y 0.0000 0.0000 0.0107 -0.0080 0.0135 -0.0231 Z -0.0081 0.0119 0.0000 0.0000 0.0000 0.0000 AT. 7 O X 0.0000 0.0000 0.0044 -0.0107 -0.0075 -0.0135 Y 0.0000 0.0000 -0.0107 -0.0080 -0.0135 -0.0231 Z 0.0161 0.0119 0.0000 0.0000 0.0000 0.0000 AT. 8 C X 0.0328 0.0000 -0.0535 0.0000 0.0000 0.0000 Y 0.0568 0.0000 0.0000 -0.0535 0.0000 0.0000 Z 0.0000 -0.0166 0.0000 0.0000 0.0000 0.0000 AT. 9 C X -0.0328 0.0000 -0.0535 0.0000 0.0000 0.0000 Y -0.0568 0.0000 0.0000 -0.0535 0.0000 0.0000 Z 0.0000 -0.0166 0.0000 0.0000 0.0000 0.0000 AT. 10 O X -0.0098 0.0000 0.0153 0.0000 0.0000 0.0000 Y -0.0169 0.0000 0.0000 0.0153 0.0000 0.0000 Z 0.0000 -0.0179 0.0000 0.0000 0.0000 0.0000 AT. 11 O X 0.0098 0.0000 0.0153 0.0000 0.0000 0.0000 Y 0.0169 0.0000 0.0000 0.0153 0.0000 0.0000 Z 0.0000 -0.0179 0.0000 0.0000 0.0000 0.0000 FREQ(CM**-1) 2165.56 2165.63 2244.50 AT. 1 FE X 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 Z -0.0005 0.0000 0.0000 AT. 2 C X 0.0000 0.0221 -0.0209 Y 0.0000 0.0000 0.0000 Z -0.0002 0.0000 0.0000 AT. 3 C X 0.0000 -0.0110 0.0104 Y 0.0000 0.0191 -0.0181 Z -0.0002 0.0000 0.0000 AT. 4 C X 0.0000 -0.0110 0.0104 Y 0.0000 -0.0191 0.0181 Z -0.0002 0.0000 0.0000 AT. 5 O X 0.0000 -0.0154 0.0145 Y 0.0000 0.0000 0.0000 Z 0.0001 0.0000 0.0000 AT. 6 O X 0.0000 0.0077 -0.0072 Y 0.0000 -0.0133 0.0125 Z 0.0001 0.0000 0.0000 AT. 7 O X 0.0000 0.0077 -0.0072 Y 0.0000 0.0133 -0.0125 Z 0.0001 0.0000 0.0000 AT. 8 C X 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 Z 0.0369 -0.0259 -0.0266 AT. 9 C X 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 Z 0.0369 0.0259 0.0266 AT. 10 O X 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 Z -0.0267 0.0182 0.0185 AT. 11 O X 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 Z -0.0267 -0.0182 -0.0185 ******************************************************************************* VIBRATIONAL TEMPERATURES (K) [MODE NUMBER;IRREP] TO MODES 80.1 [ 7;E' ] 80.1 [ 8;E' ] 151.7 [ 9;E" ] 151.7 [ 10;E" ] 164.0 [ 11;E' ] 164.0 [ 12;E' ] 169.3 [ 13;A" ] 569.2 [ 14;E" ] 569.2 [ 15;E" ] 576.7 [ 16;A'2] 637.8 [ 17;A'1] 672.4 [ 18;A'1] 685.8 [ 19;E' ] 685.8 [ 20;E' ] 732.3 [ 21;A" ] 741.2 [ 22;E' ] 741.2 [ 23;E' ] 862.7 [ 24;E" ] 862.7 [ 25;E" ] 948.8 [ 26;A" ] 1010.5 [ 27;E' ] 1010.5 [ 28;E' ] 3078.9 [ 29;E' ] 3078.9 [ 30;E' ] 3115.8 [ 31;A" ] 3115.9 [ 32;A'1] 3229.3 [ 33;A'1] ******************************************************************************* 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 : -1829.754958485705 -49790.163703405589 -4804020.96649488 E0 : 0.044155956311 1.201544656561 115.93144696 WARNING **** THERMOFRQ **** PV TERM COMPUTED ONLY FOR 3D SYSTEMS --------------------- -- THERMOCHEMISTRY -- --------------------- Temperature 298.15 K, Pressure 0.10132500E+00 MPA Rotational symmetry number: 3 Moments of inertia (a.u.) and Rotational temperatures (K) with respect to principal axes: 1 2 3 Moments -- 1883.108413687205 2205.360971321338 2205.360971321338 Temperatures -- 0.045995130027 0.039274212915 0.039274212915 THERMAL ENERGY AU EV J/MOL Translational: 0.001416278906 0.038538908301 3718.43974020 Rotational: 0.001416278906 0.038538908301 3718.43974020 E0(Vibrational) 0.044155956311 1.201544656561 115931.44695573 Vibr. corr.: 0.008470003828 0.230480521562 22237.99191642 Total: 0.055458517950 1.509102994725 145606.31835732 ENTROPY AU/K EV/K J/(MOL*K) Translational: 0.000066489193 0.001809262926 174.56735185 Rotational: 0.000045275781 0.001232016641 118.87154674 Vibrational: 0.000055955408 0.001522624066 146.91090353 Total: 0.000167720383 0.004563903633 440.34980230 HEAT CAPACITY mAU/K mEV/K J/(MOL*K) Translational: 0.004750222725 0.129260131817 12.47170800 Rotational: 0.004750222725 0.129260131817 12.47170800 Vibrational: 0.050513239003 1.374535113281 132.62249031 Total: 0.060013684454 1.633055376914 157.56590633 ******************************************************************************* THERMODYNAMIC FUNCTIONS TAKING INTO ACCOUNT MOLECULAR ROTATIONAL, TRANSLATIONAL AND VIBRATIONAL CONTRIBUTIONS AT (T = 298.15 K, P = 0.10132500E+00 MPA): AU/CELL EV/CELL KJ/MOL ET : 0.011302561639 0.307558338165 29.67487140 PV : 0.000944185937 0.025692605534 2.47895983 TS : 0.050005832055 1.360727868271 131.29029356 ET+PV-TS : -0.037759084478 -1.027476924573 -99.13646233 EL+E0+ET+PV-TS: -1829.748561613872 -49789.989635673606 -4804004.17151025 OTHER THERMODYNAMIC FUNCTIONS: mHARTREE/(CELL*K) mEV/(CELL*K) J/(MOL*K) ENTROPY : 0.167720382541 4.563903633310 440.34980230 HEAT CAPACITY : 0.060013684454 1.633055376914 157.56590633 ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 818.47 TCPU 817.63 EEEEEEEEEE TERMINATION DATE 12 03 2018 TIME 16:47:48.4 NODE 0 CPU TIME = 817.632 NODE 1 CPU TIME = 818.524 NODE 2 CPU TIME = 818.698 NODE 3 CPU TIME = 818.504 NODE 4 CPU TIME = 818.707 NODE 5 CPU TIME = 818.699 NODE 6 CPU TIME = 816.928 NODE 7 CPU TIME = 818.397 NODE 8 CPU TIME = 818.441 NODE 9 CPU TIME = 818.693 NODE 10 CPU TIME = 818.610 NODE 11 CPU TIME = 818.459 TOTAL CPU TIME = 9820.287 ------------------------------------------------------ Pcrystal finished normally ------------------------------------------------------ SCF wavefunction fort.9 saved as /home/antti/work/opetus/feco5/feco5_pbe0_tzvp_fq.w FREQCALC RESTART data FREQINFO.DAT saved as /home/antti/work/opetus/feco5/feco5_pbe0_tzvp_fq.freqinfo Additional FREQCALC RESTART data fort.13 saved as /home/antti/work/opetus/feco5/feco5_pbe0_tzvp_fq.f13 CPHF RESTART data fort.31 saved as /home/antti/work/opetus/feco5/feco5_pbe0_tzvp_fq.cphf Born charges BORN.DAT saved as /home/antti/work/opetus/feco5/feco5_pbe0_tzvp_fq.born IR tensor for IRREA TENS_IR.DAT saved as /home/antti/work/opetus/feco5/feco5_pbe0_tzvp_fq.tensir IR absorbance and reflectance spectrum IRSPEC.DAT saved as /home/antti/work/opetus/feco5/feco5_pbe0_tzvp_fq.irspec Raman tensor for RAMANREA TENS_RAMAN.DAT saved as /home/antti/work/opetus/feco5/feco5_pbe0_tzvp_fq.tensraman Raman spectrum RAMSPEC.DAT saved as /home/antti/work/opetus/feco5/feco5_pbe0_tzvp_fq.ramspec Temporary directory /chemtemp/CRY_26025 removed from node compute-0-4.local Date: 2018-03-12 16:47:48