DIRAC pam run in /home/milias/Work/qch/runs/miro_ilias_qch_systems/UF6/dirac/atomic_start/optimize_geometry DIRAC serial starts by allocating 1000000000 words (7629 MB) of memory out of the allowed maximum of 4200000000 words (32043 MB) Note: maximum allocatable memory for serial run can be set by pam --aw ******************************************************************************* * * * O U T P U T * * from * * * * @@@@@ @@ @@@@@ @@@@ @@@@@ * * @@ @@ @@ @@ @@ @@ @@ * * @@ @@ @@ @@@@@ @@@@@@ @@ * * @@ @@ @@ @@ @@ @@ @@ @@ * * @@@@@ @@ @@ @@ @@ @@ @@@@@ * * * * * %}ZS)S?$=$)]S?$%%>SS$%S$ZZ6cHHMHHHHHHHHMHHM&MHbHH6$L/:$)S6HMMMMMMMMMMMMMMMMMMMMMMR6M]&&$6HR$&6(i::::::|i|:::::::-:-::( $S?$$)$?$%?))?S/]#MMMMMMMMMMMMMMMMMMMMMMMMMMHM1HRH9R&$$$|):?:/://|:/::/:/.::.:$ SS$%%?$%((S)?Z[6MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM&HF$$&/)S?<~::!!:::::::/:-:|.S SS%%%%S$%%%$$MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHHHHHHM>?/S/:/:::`:/://:/::-::S ?$SSSS?%SS$)MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM/4?:S:/:::/:::/:/:::.::? S$(S?S$%(?$HMMMMMMMMMMMMMMMMM#&7RH99MMMMMMMMMMMMMMMMMMHHHd$/:::::/::::::-//.:.S (?SS(%)S&HMMMMMMMMMMMMMMMMM#S|///???$9HHMMMMMMMMMDSZ&1S/??~:///::|/!:/-:-:.( $S?%?:``?/*?##*)$:/> `((%://::/:::::/::/$ S$($$)HdMMMMMMMMMMMMMMMP: . ` ` ` ` `- `Z<:>?::/:::::|:iS c%%%&HMMMMMMMMMMMMMMMM6: `$%)>%%!:::::c S?%/MMMMMMMMMMMMMMMMMMH- /ZSS>?:?~:;/::S $SZ?MMMMMMMMMMMMMMMMMH?. \"&((/?//?|:::$ $%$%&MMMMMMMMMMMMMMMMM:. ?%/S:: $%%< ,HMMMMMMMF :::?:///:|:::$ )[$S$S($|_i:#>::*H&?/::.::/:\"://:?>>`:&HMHSMMMM$:`- MMHMMMMHHT .)i/?////::/) $$[$$>$}:dHH&$$--?S::-:.:::--/-:``./::>%Zi?)&/?`:.` `H?$T*\" ` /%?>%:)://ii$ $&=&/ZS}$RF<:?/-.|%r/:::/:/:`.-.-..|::S//!`\"`` >??: `SSb[Z(Z?&%:::../S$$:>:::i`.`. `-.` ` ,>%%%:>/>/!|:/Z $$&/F&1$c$?>:>?/,>?$$ZS/::/:-: ... |S?S)S?<~:::::$ &$&$&$k&>>|?<:?Z&S$$$/$S///||..- -.- /((S$:%<:///:/= $&>1MHHMMMM6M9MMMM$Z$}$S%/:::.`. .:/,,,dcb>/:. ((SSSS%:)!//i|$ MMMMMMMMMMMR&&RRRHR&&($(?:|i::- .:%&S&$[&H&`` ../>%;/?>??:<::>M MMMMMMMMMMMMS/}S$&&H&[$SS//:::.:. . . .v?://:M MMMMMMMMMMMM?}$/$$kMM&&$(%/?//:..`. .|//1d/`://?*/*/\"` ` .:/(SS$%(S%)):%M MMMMMMMMMMMM(}$$>&&MMHR#$S%%:?::.:|-.`:;&&b/D/$p=qpv//b/~` :/~~%%??$=$)Z$S+;M MMMMMMMMMMMM[|S$$Z1]MMMMD[$?$:>)/::: :/?:``???bD&{b<<-` .,:/)|SS(}Z/$$?/[&]HMMMMMMMH1[/7SS(?:/..-` ::/Sc,/_, _<$?SS%$S/&c&&$&>//$&Z$/?_.bHMMMMMMMMMMM&6HRM9H6]ZkM MMMMMMMMMMMMMMM/ `TMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHMH6RH&R6&M MMMMMMMMMMMMMMMM -|?HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMFHH6HMD&&M MMMMMMMMMMMMMMMMk ..:~?9MMMMMMMMMMMMM#`:MMMMMMMMMMMMMMMMMMMMMMMMMMMMM9MHkR6&FM MMMMMMMMMMMMMMMMM/ .-!:%$ZHMMMMMMMMMR` dMMMMMMMMMMMMMMMMMMMMMMMMMMMMM9MRMHH9&M MMMMMMMMMMMMMMMMMML,:.-|::/?&&MMMMMM` .MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHRMH&&6M MMMMMMMMMMMMMMMMMMMc%>/:::i<:SMMMMMMHdMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHHM&969kM MMMMMMMMMMMMMMMMMMMMSS/$$/(|HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHH&HH&M MMMMMMMMMMMMMMMMMMMM6S/?/MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMR96H1DR1M MMMMMMMMMMMMMMMMMMMMM&$MHMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHMH691&&M MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&R&9ZM MMMMMMMMMMMMMMMMMMMMMMMMMRHMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&96][6M MMMMMMMMMMMMMMMMMMMMMMMMp?:MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM96HH1][FM MMMMMMMMMMMMMMMMMMMMMMMM> -HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&1k&$&M ******************************************************************************* * * * ========================================================= * * Program for Atomic and Molecular * * Direct Iterative Relativistic All-electron Calculations * * ========================================================= * * * * * * Written by: * * * * Radovan Bast UiT The Arctic University of Norway * * Trond Saue Universite Toulouse III France * * Lucas Visscher VU University Amsterdam Netherlands * * Hans Joergen Aa. Jensen University of Southern Denmark Denmark * * * * with contributions from: * * * * Vebjoern Bakken University of Oslo Norway * * Kenneth G. Dyall Schrodinger, Inc., Portland USA * * Sebastien Dubillard University of Strasbourg France * * Ulf Ekstroem University of Oslo Norway * * Ephraim Eliav University of Tel Aviv Israel * * Thomas Enevoldsen University of Southern Denmark Denmark * * Elke Fasshauer UiT The Arctic University of Norway * * Timo Fleig Universite Toulouse III France * * Olav Fossgaard UiT The Arctic University of Norway * * Andre S. P. Gomes CNRS/Universite de Lille France * * Trygve Helgaker University of Oslo Norway * * Johan Henriksson Linkoeping University Sweden * * Miroslav Ilias Matej Bel University Slovakia * * Christoph R. Jacob TU Braunschweig Germany * * Stefan Knecht ETH Zuerich Switzerland * * Stanislav Komorovsky UiT The Arctic University of Norway * * Ossama Kullie University of Kassel Germany * * Jon K. Laerdahl University of Oslo Norway * * Christoffer V. Larsen University of Southern Denmark Denmark * * Yoon Sup Lee KAIST, Daejeon South Korea * * Huliyar S. Nataraj BME/Budapest Univ. Tech. & Econ. Hungary * * Malaya Kumar Nayak xxx India * * Patrick Norman Linkoeping University Sweden * * Malgorzata Olejniczak CNRS/Universite de Lille France * * Jeppe Olsen Aarhus University Denmark * * Young Choon Park KAIST, Daejeon South Korea * * Jesper K. Pedersen University of Southern Denmark Denmark * * Markus Pernpointner University of Heidelberg Germany * * Roberto Di Remigio UiT The Arctic University of Norway * * Kenneth Ruud UiT The Arctic University of Norway * * Pawel Salek Stockholm Inst. of Technology Sweden * * Bernd Schimmelpfennig Karlsruhe Institute of Technology Germany * * Jetze Sikkema VU University Amsterdam Netherlands * * Andreas J. Thorvaldsen UiT The Arctic University of Norway * * Joern Thyssen University of Southern Denmark Denmark * * Joost van Stralen VU University Amsterdam Netherlands * * Sebastien Villaume Linkoeping University Sweden * * Olivier Visser University of Groningen Netherlands * * Toke Winther University of Southern Denmark Denmark * * Shigeyoshi Yamamoto Chukyo University Japan * * * * For the complete list of contributors to the DIRAC code see our * * website http://www.diracprogram.org * * * * This is an experimental code. The authors accept no responsibility * * for the performance of the code or for the correctness of the results. * * * * The code (in whole or part) is not to be reproduced for further * * distribution without the written permission of the authors or * * their representatives. * * * * If results obtained with this code are published, an * * appropriate citation would be: * * * * DIRAC, a relativistic ab initio electronic structure program, * * Release DIRAC15 (2015), * * written by R. Bast, T. Saue, L. Visscher, and H. J. Aa. Jensen, * * with contributions from V. Bakken, K. G. Dyall, S. Dubillard, * * U. Ekstroem, E. Eliav, T. Enevoldsen, E. Fasshauer, T. Fleig, * * O. Fossgaard, A. S. P. Gomes, T. Helgaker, J. Henriksson, M. Ilias, * * Ch. R. Jacob, S. Knecht, S. Komorovsky, O. Kullie, J. K. Laerdahl, * * C. V. Larsen, Y. S. Lee, H. S. Nataraj, M. K. Nayak, P. Norman, * * G. Olejniczak, J. Olsen, Y. C. Park, J. K. Pedersen, M. Pernpointner, * * R. Di Remigio, K. Ruud, P. Salek, B. Schimmelpfennig, J. Sikkema, * * A. J. Thorvaldsen, J. Thyssen, J. van Stralen, S. Villaume, O. Visser, * * T. Winther, and S. Yamamoto (see http://www.diracprogram.org). * * * ******************************************************************************* --- Git version information --- Git branch : master Last git commit hash : bebfe01 Last git commit author : Radovan Bast Last git commit date : Sun Oct 25 23:59:54 2015 +0100 --- Configuration and build info --- Who compiled : milias Compiled on server : login Operating system : Linux-2.6.32-504.23.4.el6.x86_64 Python version : 2.6.6 CMake version : 2.8.12.2 CMake generator : Unix Makefiles CMake build type : release MPI parallelization : False MPI launcher : unknown 64-bit integers : True Fortran compiler : /mnt/apps/intel/composer_xe_2013_sp1.1.106/bin/intel64/ifort Fortran compiler version : 14.0 Fortran compiler flags : -xHost -w -assume byterecl -g -traceback -DVAR_IFORT -i8 C compiler : /mnt/apps/intel/composer_xe_2013_sp1.1.106/bin/intel64/icc C compiler version : 14.0 C compiler flags : -xHost -g -wd981 -wd279 -wd383 -wd1572 -wd177 C++ compiler : /mnt/apps/intel/composer_xe_2013_sp1.1.106/bin/intel64/icpc C++ compiler version : 14.0.1 C++ compiler flags : -xHost -Wno-unknown-pragmas Static linking : False Builtin BLAS library : OFF Builtin LAPACK library : OFF Mathematical libraries : unknown Explicit libraries : unknown Modules definitions : HAVE_MKL_BLAS;HAVE_MKL_LAPACK;MOD_UNRELEASED;SYS_LINUX;PRG_DIRAC;INT_STAR8;INSTALL_WRKMEM=64000000;MOD_QCORR;HAS_PCMSOLVER;HAS_STIELTJES;MOD_INTEREST;MOD_LAO_REARRANGED;MOD_MCSCF_spinfree;MOD_AOOSOC;MOD_ERI;MOD_DNF;MOD_ESR;MOD_KRCC;MOD_SRDFT Configuration time : 2016-03-05 12:21:01.433797 ----------------------------------------------------------------- Selftest of ISO_C_BINDING Fortran - C/C++ interoperability PASSED Execution time and host ----------------------- Date and time (Linux) : Sun Jun 26 21:43:59 2016 Host name : comp11 Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y XA 92.0 1 U 0.000 0.000 0.000 LARGE BASIS dyall.v2z 9.0 3 F 1.999 0.000 0.000 F 0.000 1.999 0.000 F 0.000 0.000 1.999 LARGE BASIS dyall.v2z FINISH ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function Chosen parameters for OPTIMI: ----------------------------- Default 1st order method will be used: BFGS update. Optimization will be performed in redundant internal coordinates (by default). The approximate model Hessian defined by Roland Lindh will be used as initial Hessian. The model Hessian parameters of Roland Lindh will be used except that reference distance is calculated from covalent/metallic radii Print level in OPTIMI : 0 Maximum # of geometry optimization iterations: 25 Trust region method will be used to control step (default). Convergence threshold for gradient set to : 1.00D-04 Convergence threshold for energy set to : 1.00D-06 Convergence threshold for step set to : 0.10D-03 Numerical Gradient: displacements are 0.10D-02 * Contributions to the molecular gradient from - LL-integrals. - LS-integrals (skipped if estimated to be small, or in two-component calculations ). - SS-integrals (skipped if estimated to be small, or in two-component calculations ). * Screening threshold in gradient calculation 1.00D-10 (default value of 1.0e-6 * gradient convergence threshold) * Print level in molecular gradient evaluation : 0 ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Coordinates are entered in Angstroms and converted to atomic units. - Conversion factor : 1 bohr = 0.52917721 A Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.242131011943 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7775625417 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7775625417 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7775625417 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7775625417 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7775625417 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7775625417 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9990000000 0.0000000000 0.0000000000 F -1.9990000000 0.0000000000 0.0000000000 F 0.0000000000 1.9990000000 0.0000000000 F 0.0000000000 -1.9990000000 0.0000000000 F 0.0000000000 0.0000000000 1.9990000000 F 0.0000000000 0.0000000000 -1.9990000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.999000 0.000000 F 2 1.999000 3.998000 0.000000 F 1 1.999000 2.827013 2.827013 0.000000 F 2 1.999000 2.827013 2.827013 3.998000 0.000000 F 1 1.999000 2.827013 2.827013 2.827013 2.827013 0.000000 F 2 1.999000 2.827013 2.827013 2.827013 2.827013 3.998000 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.242131011943 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Coordinates are entered in Angstroms and converted to atomic units. - Conversion factor : 1 bohr = 0.52917721 A Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.242131011943 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7775625417 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7775625417 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7775625417 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7775625417 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7775625417 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7775625417 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9990000000 0.0000000000 0.0000000000 F -1.9990000000 0.0000000000 0.0000000000 F 0.0000000000 1.9990000000 0.0000000000 F 0.0000000000 -1.9990000000 0.0000000000 F 0.0000000000 0.0000000000 1.9990000000 F 0.0000000000 0.0000000000 -1.9990000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.999000 0.000000 F 2 1.999000 3.998000 0.000000 F 1 1.999000 2.827013 2.827013 0.000000 F 2 1.999000 2.827013 2.827013 3.998000 0.000000 F 1 1.999000 2.827013 2.827013 2.827013 2.827013 0.000000 F 2 1.999000 2.827013 2.827013 2.827013 2.827013 3.998000 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.242131011943 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.27 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) Output from MODHAM ------------------ * Applied strict kinetic balance ! SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators charge on the calculated atom: 3 Mean-field summation for electrons #: 89 ...electronic occupation of Ac: [Rn]7s^2 6d^1 **** Written to the file TOSCF for "relscf" **** charge: 92.000 nprimit: 26 23 17 12 closed sh.: 7 5 3 1 open sh.: 0 0 1 0 *** PROGRAM AT34 - ALLIANT - @V *** ----------------------------------- SYMMETRY SPECIES S P D F NUMBER OF BASIS FUNCTIONS: 26 23 17 12 NUMBER OF CLOSED SHELLS : 7 5 3 1 OPEN SHELL OCCUPATION : 0 0 1 0 ### SCF ITERATIONS ### ### NON-RELATIVISTIC APPROX. ### 1. iteration, total energy: 0.000000000000 2. iteration, total energy: -14798.708357321335 3. iteration, total energy: -23846.153245106711 4. iteration, total energy: -23786.347216214755 5. iteration, total energy: -25118.219468532076 6. iteration, total energy: -25601.881715738367 7. iteration, total energy: -25633.822305613761 8. iteration, total energy: -25651.815048355609 9. iteration, total energy: -25660.556259777688 10. iteration, total energy: -25661.043835519471 11. iteration, total energy: -25661.146553616400 12. iteration, total energy: -25661.179227834091 13. iteration, total energy: -25661.194383850692 14. iteration, total energy: -25661.194773059793 15. iteration, total energy: -25661.194973804468 16. iteration, total energy: -25661.195001943554 17. iteration, total energy: -25661.195038084854 18. iteration, total energy: -25661.195038472430 19. iteration, total energy: -25661.195036963018 20. iteration, total energy: -25661.195038049424 21. iteration, total energy: -25661.195040816659 22. iteration, total energy: -25661.195037677629 23. iteration, total energy: -25661.195037748847 23. iteration, total energy: -25661.195037707541 ### NON-RELATIVISTIC APPROX. ### 23 -0.2566119504D+05 -0.5132246459D+05 0.2566126955D+05 -0.1999997096D+01 ### SCF ITERATIONS ### ### EV APPROX. ### 1. iteration, total energy: -26651.981271013705 2. iteration, total energy: -27943.712613765660 3. iteration, total energy: -27946.521484303237 4. iteration, total energy: -27947.198941515700 5. iteration, total energy: -27947.588757957063 6. iteration, total energy: -27947.598244276545 7. iteration, total energy: -27947.601794904811 8. iteration, total energy: -27947.603175736491 9. iteration, total energy: -27947.603990611315 10. iteration, total energy: -27947.604006257796 11. iteration, total energy: -27947.604014697165 12. iteration, total energy: -27947.604016783058 13. iteration, total energy: -27947.604021424449 14. iteration, total energy: -27947.604018801889 15. iteration, total energy: -27947.604018765218 16. iteration, total energy: -27947.604018803271 17. iteration, total energy: -27947.604021487343 18. iteration, total energy: -27947.604018792925 19. iteration, total energy: -27947.604018795551 20. iteration, total energy: -27947.604018793900 21. iteration, total energy: -27947.604021487394 21. iteration, total energy: -27947.604018794504 ### EV OPERATOR RESULT ### 21 -0.2794760402D+05 -0.6241887272D+05 0.3447126870D+05 -0.1810750665D+01 *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators charge on the calculated atom: 0 Mean-field summation for electrons #: 9 ...electronic occupation of F: [He]2s^2 2p^5 **** Written to the file TOSCF for "relscf" **** charge: 9.000 nprimit: 10 6 1 0 closed sh.: 2 0 0 0 open sh.: 0 5 0 0 *** PROGRAM AT34 - ALLIANT - @V *** ----------------------------------- SYMMETRY SPECIES S P D F NUMBER OF BASIS FUNCTIONS: 10 6 1 NUMBER OF CLOSED SHELLS : 2 0 0 OPEN SHELL OCCUPATION : 0 5 0 ### SCF ITERATIONS ### ### NON-RELATIVISTIC APPROX. ### 1. iteration, total energy: NaN 2. iteration, total energy: -86.405306716717 3. iteration, total energy: -97.132036996984 4. iteration, total energy: -98.790476780991 5. iteration, total energy: -99.348247397299 6. iteration, total energy: -99.397156747019 7. iteration, total energy: -99.403875517345 8. iteration, total energy: -99.404988216755 9. iteration, total energy: -99.405193569792 10. iteration, total energy: -99.405209892035 11. iteration, total energy: -99.405212634777 12. iteration, total energy: -99.405213097676 13. iteration, total energy: -99.405213181958 14. iteration, total energy: -99.405213190422 15. iteration, total energy: -99.405213191568 16. iteration, total energy: -99.405213191762 16. iteration, total energy: -99.405213191794 ### NON-RELATIVISTIC APPROX. ### 16 -0.9940521319D+02 -0.1988111058D+03 0.9940589264D+02 -0.1999993165D+01 ### SCF ITERATIONS ### ### EV APPROX. ### 1. iteration, total energy: -99.485102998138 2. iteration, total energy: -99.492172102661 3. iteration, total energy: -99.492175436309 4. iteration, total energy: -99.492175906542 5. iteration, total energy: -99.492175988622 6. iteration, total energy: -99.492175997356 7. iteration, total energy: -99.492175998492 8. iteration, total energy: -99.492175998680 9. iteration, total energy: -99.492175997053 10. iteration, total energy: -99.492175998718 10. iteration, total energy: -99.492175998719 ### EV OPERATOR RESULT ### 10 -0.9949217600D+02 -0.1991699616D+03 0.9967778558D+02 -0.1998137904D+01 *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 1 minute 48 seconds Coordinates are entered in Angstroms and converted to atomic units. - Conversion factor : 1 bohr = 0.52917721 A Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 1 minute 58 seconds >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>> 1st Order Geometry Optimization >>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 21:44:13 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6463296944603 * Heading : atomic start for UF6 Sun Jun 26 21:43:36 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.51% 39.33% 0.02% 0.00% 5min29.075s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0651414071786576 number of electrons from numerical integration = 146.0003440541038060 time spent in DFT integration = 13.74 seconds number of processors = 1 It. 1 -28650.64632969 2.87D+04 0.00D+00 4.12D-08 6min 0.334s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64632969 2.87D+04 0.00D+00 4.12D-08 6min 0.334s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 1 iterations. * Average elapsed time per iteration: LL : 0.00000000s TOTAL ENERGY ------------ Electronic energy : -30179.888460706283 Other contributions to the total energy Nuclear repulsion energy : 1529.242131011943 Sum of all contributions to the energy Total energy : -28650.646329694340 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.293907409 ( 2) -792.593317783 ( 2) -200.324120757 ( 2) -134.948992732 ( 4) -128.439520811 ( 2) -128.438482065 ( 4) -51.206942205 ( 2) -27.786643262 ( 4) -26.249971672 ( 2) -26.247030077 ( 4) -24.342471450 ( 2) -24.342464563 ( 4) -11.533485758 ( 2) -3.990914122 ( 4) -3.695159458 ( 2) -3.693952589 ( 4) -1.877325459 ( 2) -1.121701352 ( 4) -1.104252851 ( 2) -0.477255118 ( 4) -0.456820557 ( 4) -0.454376286 ( 2) -0.433028786 ( 2) -0.397047390 ( 2) -0.395982138 ( 4) * Virtual eigenvalues, f = 0.0000 -0.019980331 ( 2) -0.014609518 ( 4) 0.003353361 ( 2) 0.121374097 ( 4) 0.129527051 ( 4) 0.130654430 ( 2) 0.131518486 ( 2) 0.275833125 ( 4) 0.470912656 ( 2) 0.578251797 ( 4) 0.604003830 ( 2) 0.604322425 ( 4) 0.654101439 ( 4) 0.656761823 ( 2) 0.802609513 ( 4) 0.816745361 ( 2) 0.820836438 ( 4) 0.827417681 ( 2) 0.977388923 ( 4) 0.991702751 ( 2) 1.040193436 ( 2) 1.040367181 ( 4) 1.258728153 ( 4) 1.326522566 ( 2) 1.673655966 ( 2) 1.819301519 ( 4) 2.831395107 ( 4) 2.834150040 ( 2) 2.930440090 ( 2) 2.931849985 ( 4) 2.969728987 ( 2) 3.184998388 ( 4) 3.297547591 ( 4) 3.303223545 ( 2) 3.304814791 ( 4) 3.317191038 ( 2) 3.317394944 ( 4) 3.351420872 ( 2) 3.399526454 ( 4) 3.459222793 ( 2) 3.459426187 ( 4) 3.586387427 ( 2) 3.666295821 ( 4) 3.666347943 ( 2) 3.728579842 ( 4) 3.764479896 ( 2) 3.832453921 ( 2) 3.887376244 ( 4) 4.121782067 ( 2) 4.121996456 ( 4) 4.721631322 ( 4) 5.879122174 ( 4) 6.160276269 ( 2) 7.895526386 ( 2) 10.829448149 ( 4) 10.835813445 ( 2) 10.917622400 ( 2) 10.923577032 ( 4) 11.051069298 ( 2) 11.353078053 ( 4) 12.953894264 ( 4) 13.365508971 ( 2) 13.588949094 ( 4) 27.047892594 ( 4) 27.314431872 ( 2) 36.935279467 ( 2) 38.864265288 ( 4) 40.120229416 ( 2) 40.267742699 ( 4) 41.341851954 ( 4) 41.374616015 ( 2) 41.392122066 ( 2) 41.427464823 ( 4) 41.526731775 ( 2) 41.747075752 ( 4) 105.326640705 ( 4) 108.590896945 ( 4) 108.593548068 ( 2) 109.026874539 ( 4) 109.137607043 ( 2) 141.247324315 ( 2) 190.767025843 ( 2) 190.776436605 ( 4) 191.269344940 ( 2) 191.301879901 ( 4) 191.359827587 ( 2) 191.471237176 ( 4) 263.931697977 ( 4) 271.788056338 ( 2) 271.871165063 ( 4) 395.510579616 ( 4) 395.706975995 ( 2) 451.098315752 ( 2) 624.946525897 ( 4) 643.853324570 ( 2) 643.917751467 ( 4) 1245.203207664 ( 2) 1429.714382876 ( 4) 1442.387306064 ( 4) 1442.551788463 ( 2) 1477.149195481 ( 2) 1477.198316680 ( 4) 3053.274437824 ( 2) 3214.908527731 ( 4) 3339.941346522 ( 2) 3339.976065627 ( 4) 5588.580713625 ( 4) 5588.699324476 ( 2) 6722.651169013 ( 2) 7187.985400354 ( 4) 7531.167883183 ( 2) 7531.189669761 ( 4) 13398.560829024 ( 2) 16236.827231031 ( 4) 17223.643555607 ( 6) 23503.370564564 ( 4) 23503.426199732 ( 2) 24635.942522891 ( 2) 39128.990400891 ( 4) 42422.083063432 ( 6) 42755.397355706 ( 2) 71494.876341058 ( 2) 117125.008578680 ( 2) 190541.642868951 ( 2) 311475.457112061 ( 2) 518823.472506903 ( 2) 898377.961512453 ( 2) 1699492.870319268 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.455964041 ( 2) -625.081680844 ( 4) -187.480118958 ( 2) -155.362477933 ( 4) -45.411629427 ( 2) -37.037310075 ( 4) -24.342467218 ( 6) -14.093513561 ( 2) -14.090713355 ( 4) -13.696796264 ( 2) -13.694257110 ( 4) -13.692691988 ( 2) -9.282806978 ( 2) -7.295929666 ( 4) -1.275396487 ( 2) -1.161613607 ( 4) -1.039651344 ( 2) -0.826035312 ( 4) -0.443527700 ( 2) -0.442632416 ( 4) -0.426423602 ( 4) -0.426266084 ( 2) -0.402932341 ( 2) -0.362250976 ( 4) * Virtual eigenvalues, f = 0.0000 -0.264527884 ( 2) -0.232051247 ( 4) -0.225765204 ( 2) -0.181041759 ( 4) -0.177912918 ( 2) 0.017017230 ( 2) 0.018789213 ( 4) 0.145917382 ( 2) 0.151920852 ( 4) 0.160108037 ( 2) 0.179724268 ( 4) 0.179787673 ( 2) 0.199941847 ( 2) 0.208843689 ( 4) 0.381838022 ( 2) 0.441115169 ( 2) 0.441438362 ( 4) 0.464146634 ( 2) 0.484787621 ( 4) 0.649601847 ( 2) 0.658360276 ( 4) 0.774272387 ( 4) 0.774482145 ( 2) 0.809430730 ( 2) 0.813420986 ( 4) 0.916721933 ( 2) 0.925816077 ( 2) 0.928479669 ( 4) 0.963862497 ( 2) 0.992203108 ( 4) 1.232714935 ( 2) 1.310606554 ( 4) 1.472239398 ( 2) 1.574828594 ( 4) 2.770289666 ( 4) 2.771347990 ( 2) 2.841506953 ( 2) 2.851233101 ( 4) 2.942888626 ( 2) 3.051264286 ( 4) 3.051644937 ( 2) 3.085081954 ( 2) 3.090564485 ( 4) 3.152598658 ( 4) 3.158252432 ( 2) 3.351357815 ( 4) 3.399288364 ( 2) 3.399416339 ( 4) 3.444976182 ( 2) 3.669093566 ( 4) 3.672274391 ( 2) 3.688756201 ( 2) 3.689786359 ( 4) 3.955096077 ( 2) 4.034705305 ( 4) 5.930715212 ( 2) 5.947079925 ( 4) 6.037565534 ( 2) 7.304444958 ( 4) 10.330544444 ( 2) 10.364442418 ( 4) 10.473418572 ( 2) 10.497019624 ( 4) 10.508909529 ( 2) 10.928422272 ( 4) 10.934653133 ( 2) 10.936693983 ( 2) 10.938826363 ( 4) 11.179005761 ( 4) 11.181217463 ( 2) 25.147619622 ( 2) 27.138171535 ( 4) 27.138199310 ( 2) 30.189230992 ( 4) 32.883075574 ( 2) 32.926792394 ( 4) 33.286445310 ( 2) 33.319604179 ( 4) 33.352715315 ( 2) 41.394815837 ( 4) 41.407170226 ( 2) 41.439399524 ( 4) 41.446519763 ( 2) 41.576359937 ( 2) 41.596042228 ( 4) 89.395190039 ( 2) 92.518553243 ( 2) 92.549369753 ( 4) 93.603051213 ( 2) 93.625249201 ( 4) 93.651366186 ( 2) 104.864778552 ( 4) 108.990803252 ( 4) 108.990808727 ( 2) 190.769175515 ( 4) 190.809174583 ( 2) 191.314395820 ( 4) 191.320630383 ( 2) 191.362982304 ( 2) 191.409251171 ( 4) 246.082320193 ( 2) 246.103864359 ( 4) 249.267375665 ( 2) 249.282627666 ( 4) 249.299861624 ( 2) 274.035610491 ( 2) 316.403565912 ( 4) 395.581556055 ( 6) 663.002409652 ( 2) 663.016172774 ( 4) 673.926311966 ( 2) 673.935963215 ( 4) 673.947068212 ( 2) 757.153408644 ( 2) 865.173300496 ( 4) 1442.447079039 ( 6) 1918.701414103 ( 2) 1986.758255788 ( 2) 1986.765229628 ( 4) 2039.950721320 ( 2) 2039.955525855 ( 4) 2039.961229328 ( 2) 2179.364317181 ( 4) 4483.653918528 ( 2) 5089.194466343 ( 4) 5588.624080236 ( 6) 9730.017608736 ( 2) 11078.320583020 ( 4) 19819.355144430 ( 2) 22669.835045841 ( 4) 23503.390925481 ( 6) 38524.189791362 ( 2) 44278.229825459 ( 4) 72926.093563623 ( 2) 84203.505335212 ( 4) 137309.804406018 ( 2) 159111.197271399 ( 4) 262869.956104722 ( 2) 304712.320919039 ( 4) 526740.181943882 ( 2) 604653.480359932 ( 4) 1158296.005908542 ( 2) 1289864.191343690 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26452788 au (symmetry E1u) - E(HOMO) : -0.36225097 au (symmetry E1u) ------------------------------------------ gap : 0.09772309 au * INFO: E(LUMO) - E(HOMO) small or negative. WARNING>>>> Due to limitations of the accuracy of the numerical gradients WARNING>>>> thresholds for convergence of geometry optimization has been reset New thresholds: Gradient norm 0.00010000 Step norm 0.00010000 Energy change 0.00010000 Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7782696484897689 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7775625417085825 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7775625417085825 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.146729709093 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7782696485 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7782696485 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7775625417 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7775625417 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7775625417 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7775625417 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9993741848 0.0000000000 0.0000000000 F -1.9993741848 0.0000000000 0.0000000000 F 0.0000000000 1.9990000000 0.0000000000 F 0.0000000000 -1.9990000000 0.0000000000 F 0.0000000000 0.0000000000 1.9990000000 F 0.0000000000 0.0000000000 -1.9990000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.999374 0.000000 F 2 1.999374 3.998748 0.000000 F 1 1.999000 2.827278 2.827278 0.000000 F 2 1.999000 2.827278 2.827278 3.998000 0.000000 F 1 1.999000 2.827278 2.827278 2.827013 2.827013 0.000000 F 2 1.999000 2.827278 2.827278 2.827013 2.827013 3.998000 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.999374 bond distance: F 2 U 1.999374 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.146729709093 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.146729709093 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7782696485 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7782696485 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7775625417 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7775625417 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7775625417 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7775625417 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9993741848 0.0000000000 0.0000000000 F -1.9993741848 0.0000000000 0.0000000000 F 0.0000000000 1.9990000000 0.0000000000 F 0.0000000000 -1.9990000000 0.0000000000 F 0.0000000000 0.0000000000 1.9990000000 F 0.0000000000 0.0000000000 -1.9990000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.999374 0.000000 F 2 1.999374 3.998748 0.000000 F 1 1.999000 2.827278 2.827278 0.000000 F 2 1.999000 2.827278 2.827278 3.998000 0.000000 F 1 1.999000 2.827278 2.827278 2.827013 2.827013 0.000000 F 2 1.999000 2.827278 2.827278 2.827013 2.827013 3.998000 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.999374 bond distance: F 2 U 1.999374 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.146729709093 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.28 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.52 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 40.53 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 21:44:50 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6463296944603 * Heading : atomic start for UF6 Sun Jun 26 21:43:36 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.51% 39.33% 0.02% 0.00% 5min29.733s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648133552994068 number of electrons from numerical integration = 146.0001255111048692 time spent in DFT integration = 13.71 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39603 37 -0.02003 E_HOMO...E_LUMO, symmetry 2: 265 -0.36232 266 -0.26460 It. 1 -28650.64609542 2.87D+04 0.00D+00 2.46D-03 5min59.882s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 21:45:21 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.48% 39.34% 0.01% 0.00% 5min29.788s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0647713183778933 number of electrons from numerical integration = 146.0003442082020797 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39589 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36226 266 -0.26472 >>> Total wall time: 0.00000000s, and total CPU time : 5min56.506s ########## END ITERATION NO. 2 ########## Sun Jun 26 21:45:51 2016 It. 2 -28650.64634691 2.51D-04 3.41D-04 9.91D-04 5min56.506s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 21:45:51 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.13% 48.43% 0.01% 0.00% 4min56.884s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0651408729786453 number of electrons from numerical integration = 146.0003441320236846 time spent in DFT integration = 13.74 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39595 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36227 266 -0.26453 >>> Total wall time: 0.00000000s, and total CPU time : 5min22.162s ########## END ITERATION NO. 3 ########## Sun Jun 26 21:46:19 2016 It. 3 -28650.64634372 -3.19D-06 1.95D-03 4.69D-03 DIIS 2 5min22.162s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 21:46:19 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.21% 48.77% 0.01% 0.00% 4min56.727s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0647490489968732 number of electrons from numerical integration = 146.0003442082150684 time spent in DFT integration = 13.57 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 0.00000000s, and total CPU time : 5min22.041s ########## END ITERATION NO. 4 ########## Sun Jun 26 21:46:46 2016 It. 4 -28650.64634684 3.12D-06 -2.19D-03 1.30D-03 DIIS 3 5min22.041s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 21:46:46 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.57% 50.16% 0.01% 0.00% 4min53.188s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648422915198807 number of electrons from numerical integration = 146.0003441890112867 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 0.00000000s, and total CPU time : 5min19.998s ########## END ITERATION NO. 5 ########## Sun Jun 26 21:47:13 2016 It. 5 -28650.64634710 2.56D-07 5.61D-04 1.82D-04 DIIS 4 5min19.998s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 21:47:13 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.92% 51.41% 0.02% 0.00% 4min43.794s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648235272441298 number of electrons from numerical integration = 146.0003441915932854 time spent in DFT integration = 13.58 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 2min 8.000s, and total CPU time : 5min 9.050s ########## END ITERATION NO. 6 ########## Sun Jun 26 21:47:39 2016 It. 6 -28650.64634710 5.41D-09 -5.26D-05 3.87D-05 DIIS 5 5min 9.050s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 21:47:39 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.47% 52.00% 0.02% 0.00% 4min30.931s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648256234236442 number of electrons from numerical integration = 146.0003441922552838 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 0.00000000s, and total CPU time : 4min56.012s ########## END ITERATION NO. 7 ########## Sun Jun 26 21:48:04 2016 It. 7 -28650.64634710 8.37D-11 -1.29D-05 2.75D-06 DIIS 6 4min56.012s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 21:48:04 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 38.53% 51.33% 0.05% 0.00% 4min 9.383s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648238766765417 number of electrons from numerical integration = 146.0003441921521414 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 0.00000000s, and total CPU time : 4min34.439s ########## END ITERATION NO. 8 ########## Sun Jun 26 21:48:27 2016 It. 8 -28650.64634710 -9.82D-11 8.23D-07 8.81D-07 DIIS 7 4min34.439s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 21:48:27 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 42.16% 50.02% 0.08% 0.00% 3min57.012s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648247211829585 number of electrons from numerical integration = 146.0003441921941771 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 0.00000000s, and total CPU time : 4min20.927s ########## END ITERATION NO. 9 ########## Sun Jun 26 21:48:49 2016 It. 9 -28650.64634710 6.91D-11 1.90D-07 2.41D-07 DIIS 8 4min20.927s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 21:48:49 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 45.65% 48.11% 0.09% 0.00% 3min45.184s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648244497507449 number of electrons from numerical integration = 146.0003441921874412 time spent in DFT integration = 13.61 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min10.219s ########## END ITERATION NO. 10 ########## Sun Jun 26 21:49:10 2016 It. 10 -28650.64634710 7.64D-11 -1.27D-07 4.22D-08 DIIS 8 4min10.219s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64609542 2.87D+04 0.00D+00 2.46D-03 5min59.882s LL Sun Jun 26 It. 2 -28650.64634691 2.51D-04 3.41D-04 9.91D-04 5min56.506s LL Sun Jun 26 It. 3 -28650.64634372 -3.19D-06 1.95D-03 4.69D-03 DIIS 2 5min22.162s LL Sun Jun 26 It. 4 -28650.64634684 3.12D-06 -2.19D-03 1.30D-03 DIIS 3 5min22.041s LL Sun Jun 26 It. 5 -28650.64634710 2.56D-07 5.61D-04 1.82D-04 DIIS 4 5min19.998s LL Sun Jun 26 It. 6 -28650.64634710 5.41D-09 -5.26D-05 3.87D-05 DIIS 5 5min 9.050s LL Sun Jun 26 It. 7 -28650.64634710 8.37D-11 -1.29D-05 2.75D-06 DIIS 6 4min56.012s LL Sun Jun 26 It. 8 -28650.64634710 -9.82D-11 8.23D-07 8.81D-07 DIIS 7 4min34.439s LL Sun Jun 26 It. 9 -28650.64634710 6.91D-11 1.90D-07 2.41D-07 DIIS 8 4min20.927s LL Sun Jun 26 It. 10 -28650.64634710 7.64D-11 -1.27D-07 4.22D-08 DIIS 8 4min10.219s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30179.793076812188 Other contributions to the total energy Nuclear repulsion energy : 1529.146729709093 Sum of all contributions to the energy Total energy : -28650.646347103095 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.293970194 ( 2) -792.593379525 ( 2) -200.324181082 ( 2) -134.949054044 ( 2) -134.949052323 ( 2) -128.439581111 ( 2) -128.438543611 ( 2) -128.438541414 ( 2) -51.207001731 ( 2) -27.786704644 ( 2) -27.786700626 ( 2) -26.250030683 ( 2) -26.247091985 ( 2) -26.247087121 ( 2) -24.342513634 ( 2) -24.342508949 ( 2) -24.342397140 ( 2) -11.533543093 ( 2) -3.990971312 ( 2) -3.990967811 ( 2) -3.695215059 ( 2) -3.694009851 ( 2) -3.694005006 ( 2) -1.877361308 ( 2) -1.121740578 ( 2) -1.121636424 ( 2) -1.104254188 ( 2) -0.477294220 ( 2) -0.477196371 ( 2) -0.456831497 ( 2) -0.456775076 ( 2) -0.454358425 ( 2) -0.433038043 ( 2) -0.397046994 ( 2) -0.396000329 ( 2) -0.395961133 ( 2) * Virtual eigenvalues, f = 0.0000 -0.019990295 ( 2) -0.014681476 ( 2) -0.014658213 ( 2) 0.003293782 ( 2) 0.121362617 ( 2) 0.121363900 ( 2) 0.129521180 ( 2) 0.129533329 ( 2) 0.130638663 ( 2) 0.131518579 ( 2) 0.275641268 ( 2) 0.275798909 ( 2) 0.470908538 ( 2) 0.578237202 ( 2) 0.578239510 ( 2) 0.603994181 ( 2) 0.604307492 ( 2) 0.604318830 ( 2) 0.654095802 ( 2) 0.654126305 ( 2) 0.656772405 ( 2) 0.802607680 ( 2) 0.802611469 ( 2) 0.816736343 ( 2) 0.820833915 ( 2) 0.820867299 ( 2) 0.827478302 ( 2) 0.977312777 ( 2) 0.977349039 ( 2) 0.991642303 ( 2) 1.040092395 ( 2) 1.040245454 ( 2) 1.040309787 ( 2) 1.258593759 ( 2) 1.258719728 ( 2) 1.326440380 ( 2) 1.673514770 ( 2) 1.819028601 ( 2) 1.819279041 ( 2) 2.831367615 ( 2) 2.831377238 ( 2) 2.834126027 ( 2) 2.930403301 ( 2) 2.931811546 ( 2) 2.931814824 ( 2) 2.969749756 ( 2) 3.184940298 ( 2) 3.184973642 ( 2) 3.297461849 ( 2) 3.297514808 ( 2) 3.303193017 ( 2) 3.304750403 ( 2) 3.304796024 ( 2) 3.317126328 ( 2) 3.317325415 ( 2) 3.317335870 ( 2) 3.351427243 ( 2) 3.399536134 ( 2) 3.399710887 ( 2) 3.459182157 ( 2) 3.459384610 ( 4) 3.586244739 ( 2) 3.666234269 ( 2) 3.666247483 ( 2) 3.666295646 ( 2) 3.728484759 ( 2) 3.728511441 ( 2) 3.764527254 ( 2) 3.832376696 ( 2) 3.887221422 ( 2) 3.887701359 ( 2) 4.121559820 ( 2) 4.121734318 ( 2) 4.121915374 ( 2) 4.720854149 ( 2) 4.721567296 ( 2) 5.878818708 ( 2) 5.879082349 ( 2) 6.160203837 ( 2) 7.895139813 ( 2) 10.829411933 ( 2) 10.829422103 ( 2) 10.835782136 ( 2) 10.917577647 ( 2) 10.923530225 ( 2) 10.923534296 ( 2) 11.051051316 ( 2) 11.352825643 ( 2) 11.353030266 ( 2) 12.953786874 ( 2) 12.953831013 ( 2) 13.365434307 ( 2) 13.588762440 ( 2) 13.588892711 ( 2) 27.047653077 ( 2) 27.047849051 ( 2) 27.314319086 ( 2) 36.934956568 ( 2) 38.864159416 ( 2) 38.864203599 ( 2) 40.120158169 ( 2) 40.267607601 ( 2) 40.267684191 ( 2) 41.341812071 ( 2) 41.341837317 ( 2) 41.374588983 ( 2) 41.392083914 ( 2) 41.427419584 ( 2) 41.427432591 ( 2) 41.526718355 ( 2) 41.746910512 ( 2) 41.747028042 ( 2) 105.326550733 ( 2) 105.326579385 ( 2) 108.590840838 ( 2) 108.590847181 ( 2) 108.593476900 ( 2) 109.026608919 ( 2) 109.026826241 ( 2) 109.137499610 ( 2) 141.247036332 ( 2) 190.766999337 ( 2) 190.776390456 ( 2) 190.776417169 ( 2) 191.269325337 ( 2) 191.301833195 ( 2) 191.301869591 ( 2) 191.359808468 ( 2) 191.471142221 ( 2) 191.471190110 ( 2) 263.931609627 ( 2) 263.931636604 ( 2) 271.787986883 ( 2) 271.871069775 ( 2) 271.871104966 ( 2) 395.510409279 ( 2) 395.510534661 ( 2) 395.706879662 ( 2) 451.098056087 ( 2) 624.946443532 ( 2) 624.946464028 ( 2) 643.853256508 ( 2) 643.917664182 ( 2) 643.917690502 ( 2) 1245.202976577 ( 2) 1429.714306118 ( 4) 1442.387168313 ( 4) 1442.551705728 ( 2) 1477.149128528 ( 2) 1477.198235374 ( 4) 3053.274237075 ( 2) 3214.908454498 ( 4) 3339.941280590 ( 2) 3339.975989965 ( 4) 5588.580623061 ( 4) 5588.699262919 ( 2) 6722.651000077 ( 2) 7187.985330880 ( 4) 7531.167818324 ( 2) 7531.189598829 ( 4) 13398.560689474 ( 2) 16236.827164762 ( 4) 17223.643491704 ( 6) 23503.370521012 ( 4) 23503.426167285 ( 2) 24635.942407221 ( 2) 39128.990336742 ( 4) 42422.083000074 ( 6) 42755.397257707 ( 2) 71494.876255347 ( 2) 117125.008501190 ( 2) 190541.642796841 ( 2) 311475.457043441 ( 2) 518823.472440514 ( 2) 898377.961447482 ( 2) 1699492.870255210 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.456025988 ( 2) -625.081742644 ( 4) -187.480179374 ( 2) -155.362539403 ( 2) -155.362536990 ( 2) -45.411688963 ( 2) -37.037371489 ( 2) -37.037367403 ( 2) -24.342511600 ( 4) -24.342397593 ( 2) -14.093572540 ( 2) -14.090775213 ( 2) -14.090770317 ( 2) -13.696855163 ( 2) -13.694317032 ( 2) -13.694315745 ( 2) -13.692751510 ( 2) -9.282864104 ( 2) -7.295986965 ( 2) -7.295985340 ( 2) -1.275389517 ( 2) -1.161653767 ( 2) -1.161519468 ( 2) -1.039689779 ( 2) -0.826083284 ( 2) -0.826073735 ( 2) -0.443518723 ( 2) -0.442630208 ( 2) -0.442614513 ( 2) -0.426437888 ( 2) -0.426398597 ( 2) -0.426249721 ( 2) -0.402944003 ( 2) -0.362283168 ( 2) -0.362280905 ( 2) * Virtual eigenvalues, f = 0.0000 -0.264576608 ( 2) -0.232113144 ( 2) -0.232101485 ( 2) -0.225817777 ( 2) -0.181130167 ( 2) -0.181095864 ( 2) -0.177979348 ( 2) 0.017013975 ( 2) 0.018783996 ( 2) 0.018789042 ( 2) 0.145903653 ( 2) 0.151910502 ( 2) 0.151913649 ( 2) 0.160102300 ( 2) 0.179720859 ( 2) 0.179723047 ( 2) 0.179785420 ( 2) 0.199937667 ( 2) 0.208833000 ( 2) 0.208847348 ( 2) 0.381832470 ( 2) 0.441093526 ( 2) 0.441406284 ( 2) 0.441429330 ( 2) 0.464120287 ( 2) 0.484752784 ( 2) 0.484777429 ( 2) 0.649598200 ( 2) 0.658349253 ( 2) 0.658363125 ( 2) 0.774259644 ( 2) 0.774260974 ( 2) 0.774470327 ( 2) 0.809411505 ( 2) 0.813400235 ( 2) 0.813408288 ( 2) 0.916709506 ( 2) 0.925782476 ( 2) 0.928439696 ( 2) 0.928452033 ( 2) 0.963846728 ( 2) 0.992173066 ( 2) 0.992218573 ( 2) 1.232518968 ( 2) 1.310360009 ( 2) 1.310560503 ( 2) 1.472244783 ( 2) 1.574719785 ( 2) 1.574801017 ( 2) 2.770190909 ( 2) 2.770325034 ( 2) 2.771347098 ( 2) 2.841413224 ( 2) 2.851122915 ( 2) 2.851153336 ( 2) 2.942861959 ( 2) 3.051233541 ( 2) 3.051257903 ( 2) 3.051626800 ( 2) 3.085090266 ( 2) 3.090546225 ( 2) 3.090593433 ( 2) 3.152509025 ( 2) 3.152569878 ( 2) 3.158201448 ( 2) 3.351319721 ( 2) 3.351408782 ( 2) 3.399271964 ( 2) 3.399374582 ( 2) 3.399499217 ( 2) 3.444938751 ( 2) 3.668895231 ( 2) 3.669067045 ( 2) 3.672156789 ( 2) 3.688703576 ( 2) 3.689720639 ( 2) 3.689747976 ( 2) 3.954928546 ( 2) 4.034480379 ( 2) 4.034646133 ( 2) 5.930710156 ( 2) 5.947015774 ( 2) 5.947137693 ( 2) 6.037449039 ( 2) 7.304219601 ( 2) 7.304390121 ( 2) 10.330491169 ( 2) 10.364384395 ( 2) 10.364411563 ( 2) 10.473364809 ( 2) 10.496955410 ( 2) 10.496992699 ( 2) 10.508871276 ( 2) 10.928382940 ( 2) 10.928399229 ( 2) 10.934626704 ( 2) 10.936664793 ( 2) 10.938772385 ( 2) 10.938820285 ( 2) 11.178810662 ( 2) 11.178960336 ( 2) 11.181097676 ( 2) 25.147464844 ( 2) 27.138111223 ( 2) 27.138128640 ( 2) 27.138283919 ( 2) 30.188978108 ( 2) 30.189172745 ( 2) 32.883017818 ( 2) 32.926734452 ( 2) 32.926738351 ( 2) 33.286387479 ( 2) 33.319544268 ( 2) 33.319551077 ( 2) 33.352659462 ( 2) 41.394774982 ( 2) 41.394779672 ( 2) 41.407137688 ( 2) 41.439346316 ( 2) 41.439385283 ( 2) 41.446490280 ( 2) 41.576285024 ( 2) 41.595961151 ( 2) 41.595994096 ( 2) 89.395043843 ( 2) 92.518493803 ( 2) 92.549309462 ( 2) 92.549311400 ( 2) 93.602991819 ( 2) 93.625187407 ( 2) 93.625192073 ( 2) 93.651307686 ( 2) 104.864549899 ( 2) 104.864719439 ( 2) 108.990744736 ( 2) 108.990748336 ( 2) 108.990897706 ( 2) 190.769130393 ( 2) 190.769148868 ( 2) 190.809148824 ( 2) 191.314343746 ( 2) 191.314394379 ( 2) 191.320606791 ( 2) 191.362927561 ( 2) 191.409205580 ( 2) 191.409213490 ( 2) 246.082259964 ( 2) 246.103803797 ( 2) 246.103805195 ( 2) 249.267315501 ( 2) 249.282565505 ( 2) 249.282569610 ( 2) 249.299802047 ( 2) 274.035477956 ( 2) 316.403364264 ( 2) 316.403505940 ( 2) 395.581499601 ( 4) 395.581642773 ( 2) 663.002348722 ( 2) 663.016112025 ( 4) 673.926251078 ( 2) 673.935901065 ( 2) 673.935903783 ( 2) 673.947007897 ( 2) 757.153289294 ( 2) 865.173126083 ( 2) 865.173239348 ( 2) 1442.447024823 ( 6) 1918.701307274 ( 2) 1986.758194050 ( 2) 1986.765167995 ( 4) 2039.950659588 ( 2) 2039.955463561 ( 4) 2039.961168003 ( 2) 2179.364168199 ( 4) 4483.653823376 ( 2) 5089.194340966 ( 4) 5588.624029154 ( 6) 9730.017524031 ( 2) 11078.320478751 ( 4) 19819.355068118 ( 2) 22669.834958283 ( 4) 23503.390878707 ( 6) 38524.189720881 ( 2) 44278.229749178 ( 4) 72926.093496671 ( 2) 84203.505265522 ( 4) 137309.804340970 ( 2) 159111.197205157 ( 4) 262869.956040610 ( 2) 304712.320854449 ( 4) 526740.181880219 ( 2) 604653.480296100 ( 4) 1158296.005845131 ( 2) 1289864.191280267 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26457661 au (symmetry E1u) - E(HOMO) : -0.36228091 au (symmetry E1u) ------------------------------------------ gap : 0.09770430 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7768554349273957 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7775625417085825 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7775625417085825 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.337564848912 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7768554349 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7768554349 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7775625417 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7775625417 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7775625417 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7775625417 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9986258152 0.0000000000 0.0000000000 F -1.9986258152 0.0000000000 0.0000000000 F 0.0000000000 1.9990000000 0.0000000000 F 0.0000000000 -1.9990000000 0.0000000000 F 0.0000000000 0.0000000000 1.9990000000 F 0.0000000000 0.0000000000 -1.9990000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.998626 0.000000 F 2 1.998626 3.997252 0.000000 F 1 1.999000 2.826748 2.826748 0.000000 F 2 1.999000 2.826748 2.826748 3.998000 0.000000 F 1 1.999000 2.826748 2.826748 2.827013 2.827013 0.000000 F 2 1.999000 2.826748 2.826748 2.827013 2.827013 3.998000 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.998626 bond distance: F 2 U 1.998626 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.337564848912 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.337564848912 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7768554349 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7768554349 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7775625417 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7775625417 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7775625417 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7775625417 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9986258152 0.0000000000 0.0000000000 F -1.9986258152 0.0000000000 0.0000000000 F 0.0000000000 1.9990000000 0.0000000000 F 0.0000000000 -1.9990000000 0.0000000000 F 0.0000000000 0.0000000000 1.9990000000 F 0.0000000000 0.0000000000 -1.9990000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.998626 0.000000 F 2 1.998626 3.997252 0.000000 F 1 1.999000 2.826748 2.826748 0.000000 F 2 1.999000 2.826748 2.826748 3.998000 0.000000 F 1 1.999000 2.826748 2.826748 2.827013 2.827013 0.000000 F 2 1.999000 2.826748 2.826748 2.827013 2.827013 3.998000 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.998626 bond distance: F 2 U 1.998626 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.337564848912 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.28 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 29.56 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 38.57 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 21:49:17 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6463471030183 * Heading : atomic start for UF6 Sun Jun 26 21:48:49 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.48% 39.34% 0.01% 0.00% 5min29.240s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654805894905621 number of electrons from numerical integration = 146.0007809067982407 time spent in DFT integration = 13.74 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39586 37 -0.01990 E_HOMO...E_LUMO, symmetry 2: 265 -0.36211 266 -0.26443 It. 1 -28650.64681613 2.87D+04 0.00D+00 4.92D-03 6min 0.250s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 21:49:48 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.47% 39.34% 0.01% 0.00% 5min29.820s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0655655300801072 number of electrons from numerical integration = 146.0003438684904893 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39587 37 -0.01996 E_HOMO...E_LUMO, symmetry 2: 265 -0.36215 266 -0.26419 >>> Total wall time: 0.00000000s, and total CPU time : 5min57.289s ########## END ITERATION NO. 2 ########## Sun Jun 26 21:50:18 2016 It. 2 -28650.64631126 -5.05D-04 -6.82D-04 1.98D-03 5min57.289s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 21:50:18 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.27% 47.73% 0.01% 0.00% 5min 0.480s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648317217320482 number of electrons from numerical integration = 146.0003440210519159 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.01998 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26457 >>> Total wall time: 0.00000000s, and total CPU time : 5min26.185s ########## END ITERATION NO. 3 ########## Sun Jun 26 21:50:45 2016 It. 3 -28650.64629861 -1.26D-05 -3.89D-03 9.33D-03 DIIS 2 5min26.185s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 21:50:45 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.34% 48.08% 0.01% 0.00% 5min 0.518s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0656082364623671 number of electrons from numerical integration = 146.0003438684475441 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26447 >>> Total wall time: 0.00000000s, and total CPU time : 5min27.066s ########## END ITERATION NO. 4 ########## Sun Jun 26 21:51:13 2016 It. 4 -28650.64631098 1.24D-05 4.37D-03 2.59D-03 DIIS 3 5min27.066s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 21:51:13 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.71% 49.43% 0.01% 0.00% 4min53.969s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654223549030348 number of electrons from numerical integration = 146.0003439068090074 time spent in DFT integration = 13.71 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26448 >>> Total wall time: 0.00000000s, and total CPU time : 5min18.930s ########## END ITERATION NO. 5 ########## Sun Jun 26 21:51:40 2016 It. 5 -28650.64631200 1.02D-06 -1.12D-03 3.62D-04 DIIS 4 5min18.930s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 21:51:40 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 27.86% 50.90% 0.01% 0.00% 4min45.446s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654611688534033 number of electrons from numerical integration = 146.0003439017197877 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26448 >>> Total wall time: 2min 8.000s, and total CPU time : 5min12.056s ########## END ITERATION NO. 6 ########## Sun Jun 26 21:52:06 2016 It. 6 -28650.64631202 2.22D-08 1.05D-04 7.59D-05 DIIS 5 5min12.056s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 21:52:06 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.14% 51.85% 0.02% 0.00% 4min33.625s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654560808518454 number of electrons from numerical integration = 146.0003439003897938 time spent in DFT integration = 13.57 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26448 >>> Total wall time: 0.00000000s, and total CPU time : 4min59.593s ########## END ITERATION NO. 7 ########## Sun Jun 26 21:52:31 2016 It. 7 -28650.64631202 8.91D-10 2.49D-05 5.71D-06 DIIS 6 4min59.593s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 21:52:31 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.83% 51.69% 0.04% 0.00% 4min12.894s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654598827190966 number of electrons from numerical integration = 146.0003439006098631 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26448 >>> Total wall time: 0.00000000s, and total CPU time : 4min38.143s ########## END ITERATION NO. 8 ########## Sun Jun 26 21:52:55 2016 It. 8 -28650.64631202 9.09D-11 -1.66D-06 1.79D-06 DIIS 7 4min38.143s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 21:52:55 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 39.81% 51.05% 0.06% 0.00% 4min 2.563s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654581011826849 number of electrons from numerical integration = 146.0003439005224948 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26448 >>> Total wall time: 0.00000000s, and total CPU time : 4min28.006s ########## END ITERATION NO. 9 ########## Sun Jun 26 21:53:17 2016 It. 9 -28650.64631202 -4.07D-10 -3.89D-07 4.88D-07 DIIS 8 4min28.006s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 21:53:17 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.25% 49.35% 0.07% 0.00% 3min50.827s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654586419306042 number of electrons from numerical integration = 146.0003439005343466 time spent in DFT integration = 13.62 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min14.078s ########## END ITERATION NO. 10 ########## Sun Jun 26 21:53:39 2016 It. 10 -28650.64631202 -1.27D-10 2.80D-07 8.43D-08 DIIS 8 4min14.078s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64681613 2.87D+04 0.00D+00 4.92D-03 6min 0.250s LL Sun Jun 26 It. 2 -28650.64631126 -5.05D-04 -6.82D-04 1.98D-03 5min57.289s LL Sun Jun 26 It. 3 -28650.64629861 -1.26D-05 -3.89D-03 9.33D-03 DIIS 2 5min26.185s LL Sun Jun 26 It. 4 -28650.64631098 1.24D-05 4.37D-03 2.59D-03 DIIS 3 5min27.066s LL Sun Jun 26 It. 5 -28650.64631200 1.02D-06 -1.12D-03 3.62D-04 DIIS 4 5min18.930s LL Sun Jun 26 It. 6 -28650.64631202 2.22D-08 1.05D-04 7.59D-05 DIIS 5 5min12.056s LL Sun Jun 26 It. 7 -28650.64631202 8.91D-10 2.49D-05 5.71D-06 DIIS 6 4min59.593s LL Sun Jun 26 It. 8 -28650.64631202 9.09D-11 -1.66D-06 1.79D-06 DIIS 7 4min38.143s LL Sun Jun 26 It. 9 -28650.64631202 -4.07D-10 -3.89D-07 4.88D-07 DIIS 8 4min28.006s LL Sun Jun 26 It. 10 -28650.64631202 -1.27D-10 2.80D-07 8.43D-08 DIIS 8 4min14.078s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30179.983876867940 Other contributions to the total energy Nuclear repulsion energy : 1529.337564848912 Sum of all contributions to the energy Total energy : -28650.646312019027 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.293844538 ( 2) -792.593255953 ( 2) -200.324060344 ( 2) -134.948933052 ( 2) -134.948931329 ( 2) -128.439460421 ( 2) -128.438422627 ( 2) -128.438420427 ( 2) -51.206882592 ( 2) -27.786585815 ( 2) -27.786581792 ( 2) -26.249912577 ( 2) -26.246972949 ( 2) -26.246968080 ( 2) -24.342536629 ( 2) -24.342424655 ( 2) -24.342420152 ( 2) -11.533428343 ( 2) -3.990860364 ( 2) -3.990856858 ( 2) -3.695103790 ( 2) -3.693900106 ( 2) -3.693895251 ( 2) -1.877289596 ( 2) -1.121766768 ( 2) -1.121662104 ( 2) -1.104251060 ( 2) -0.477314033 ( 2) -0.477215994 ( 2) -0.456866236 ( 2) -0.456810830 ( 2) -0.454393120 ( 2) -0.433019377 ( 2) -0.397049020 ( 2) -0.396003002 ( 2) -0.395962561 ( 2) * Virtual eigenvalues, f = 0.0000 -0.019970377 ( 2) -0.014560822 ( 2) -0.014537508 ( 2) 0.003413007 ( 2) 0.121384294 ( 2) 0.121385421 ( 2) 0.129520755 ( 2) 0.129532851 ( 2) 0.130670253 ( 2) 0.131518463 ( 2) 0.275867361 ( 2) 0.276025155 ( 2) 0.470916801 ( 2) 0.578264087 ( 2) 0.578266394 ( 2) 0.604013023 ( 2) 0.604325984 ( 2) 0.604337783 ( 2) 0.654076561 ( 2) 0.654106721 ( 2) 0.656751589 ( 2) 0.802607323 ( 2) 0.802611316 ( 2) 0.816754368 ( 2) 0.820805148 ( 2) 0.820838998 ( 2) 0.827357492 ( 2) 0.977428704 ( 2) 0.977465009 ( 2) 0.991763228 ( 2) 1.040276572 ( 2) 1.040442711 ( 2) 1.040489143 ( 2) 1.258736579 ( 2) 1.258862478 ( 2) 1.326604886 ( 2) 1.673797190 ( 2) 1.819324003 ( 2) 1.819574059 ( 2) 2.831413012 ( 2) 2.831422592 ( 2) 2.834174107 ( 2) 2.930476855 ( 2) 2.931885155 ( 2) 2.931888399 ( 2) 2.969708070 ( 2) 3.185023133 ( 2) 3.185055895 ( 2) 3.297580351 ( 2) 3.297633471 ( 2) 3.303253610 ( 2) 3.304834178 ( 2) 3.304879554 ( 2) 3.317255307 ( 2) 3.317454649 ( 2) 3.317464617 ( 2) 3.351414436 ( 2) 3.399341203 ( 2) 3.399516857 ( 2) 3.459263440 ( 2) 3.459467294 ( 4) 3.586530089 ( 2) 3.666343425 ( 2) 3.666354213 ( 2) 3.666402969 ( 2) 3.728648472 ( 2) 3.728674474 ( 2) 3.764429118 ( 2) 3.832531288 ( 2) 3.887058043 ( 2) 3.887531239 ( 2) 4.121915222 ( 2) 4.122166699 ( 2) 4.122258680 ( 2) 4.721695397 ( 2) 4.722408314 ( 2) 5.879162016 ( 2) 5.879425929 ( 2) 6.160348789 ( 2) 7.895913518 ( 2) 10.829474237 ( 2) 10.829484381 ( 2) 10.835844793 ( 2) 10.917667139 ( 2) 10.923619781 ( 2) 10.923623827 ( 2) 11.051087212 ( 2) 11.353125875 ( 2) 11.353330213 ( 2) 12.953957589 ( 2) 12.954001821 ( 2) 13.365583726 ( 2) 13.589005545 ( 2) 13.589136208 ( 2) 27.047936161 ( 2) 27.048132318 ( 2) 27.314544730 ( 2) 36.935603081 ( 2) 38.864327060 ( 2) 38.864371387 ( 2) 40.120300762 ( 2) 40.267801289 ( 2) 40.267878164 ( 2) 41.341866589 ( 2) 41.341891855 ( 2) 41.374643046 ( 2) 41.392160218 ( 2) 41.427497059 ( 2) 41.427510080 ( 2) 41.526745126 ( 2) 41.747123494 ( 2) 41.747240727 ( 2) 105.326702112 ( 2) 105.326730903 ( 2) 108.590947136 ( 2) 108.590953102 ( 2) 108.593619355 ( 2) 109.026922876 ( 2) 109.027139982 ( 2) 109.137714726 ( 2) 141.247612973 ( 2) 190.767052128 ( 2) 190.776456229 ( 2) 190.776482782 ( 2) 191.269364490 ( 2) 191.301890266 ( 2) 191.301926633 ( 2) 191.359846670 ( 2) 191.471284270 ( 2) 191.471332057 ( 2) 263.931759437 ( 2) 263.931786523 ( 2) 271.788125887 ( 2) 271.871225247 ( 2) 271.871260597 ( 2) 395.510624596 ( 2) 395.510750102 ( 2) 395.707072369 ( 2) 451.098576049 ( 2) 624.946587855 ( 2) 624.946608437 ( 2) 643.853392725 ( 2) 643.917812521 ( 2) 643.917838966 ( 2) 1245.203439313 ( 2) 1429.714445406 ( 4) 1442.387350730 ( 4) 1442.551871227 ( 2) 1477.149262529 ( 2) 1477.198378572 ( 4) 3053.274639045 ( 2) 3214.908590642 ( 4) 3339.941412551 ( 2) 3339.976128096 ( 4) 5588.580757856 ( 4) 5588.699386045 ( 2) 6722.651338350 ( 2) 7187.985463361 ( 4) 7531.167948133 ( 2) 7531.189732485 ( 4) 13398.560968900 ( 2) 16236.827294053 ( 4) 17223.643619598 ( 6) 23503.370591360 ( 4) 23503.426232203 ( 2) 24635.942638804 ( 2) 39128.990464022 ( 4) 42422.083126874 ( 6) 42755.397453897 ( 2) 71494.876426919 ( 2) 117125.008656289 ( 2) 190541.642941169 ( 2) 311475.457180836 ( 2) 518823.472573520 ( 2) 898377.961577671 ( 2) 1699492.870383489 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.455902007 ( 2) -625.081619064 ( 4) -187.480058452 ( 2) -155.362418788 ( 2) -155.362416373 ( 2) -45.411569805 ( 2) -37.037252662 ( 2) -37.037248573 ( 2) -24.342536878 ( 2) -24.342422803 ( 4) -14.093454497 ( 2) -14.090656309 ( 2) -14.090651407 ( 2) -13.696737282 ( 2) -13.694198400 ( 2) -13.694197100 ( 2) -13.692632369 ( 2) -9.282749774 ( 2) -7.295873918 ( 2) -7.295872291 ( 2) -1.275403618 ( 2) -1.161707712 ( 2) -1.161573425 ( 2) -1.039612853 ( 2) -0.825996872 ( 2) -0.825987334 ( 2) -0.443536957 ( 2) -0.442650529 ( 2) -0.442635049 ( 2) -0.426448353 ( 2) -0.426425449 ( 2) -0.426265953 ( 2) -0.402920500 ( 2) -0.362220973 ( 2) -0.362218719 ( 2) * Virtual eigenvalues, f = 0.0000 -0.264479113 ( 2) -0.232000965 ( 2) -0.231989291 ( 2) -0.225712576 ( 2) -0.180987600 ( 2) -0.180953510 ( 2) -0.177846145 ( 2) 0.017020466 ( 2) 0.018789396 ( 2) 0.018794428 ( 2) 0.145931102 ( 2) 0.151928057 ( 2) 0.151931191 ( 2) 0.160113774 ( 2) 0.179725486 ( 2) 0.179727596 ( 2) 0.179790005 ( 2) 0.199946007 ( 2) 0.208840040 ( 2) 0.208854383 ( 2) 0.381843577 ( 2) 0.441135472 ( 2) 0.441448712 ( 2) 0.441470403 ( 2) 0.464172988 ( 2) 0.484797841 ( 2) 0.484822479 ( 2) 0.649605448 ( 2) 0.658357410 ( 2) 0.658371334 ( 2) 0.774283796 ( 2) 0.774285122 ( 2) 0.774493970 ( 2) 0.809449928 ( 2) 0.813433695 ( 2) 0.813441727 ( 2) 0.916734357 ( 2) 0.925849684 ( 2) 0.928507391 ( 2) 0.928519741 ( 2) 0.963878267 ( 2) 0.992187646 ( 2) 0.992233202 ( 2) 1.232910116 ( 2) 1.310652656 ( 2) 1.310853681 ( 2) 1.472234098 ( 2) 1.574856186 ( 2) 1.574937965 ( 2) 2.770219589 ( 2) 2.770388435 ( 2) 2.771383430 ( 2) 2.841600411 ( 2) 2.851313518 ( 2) 2.851343604 ( 2) 2.942915316 ( 2) 3.051270601 ( 2) 3.051294540 ( 2) 3.051663502 ( 2) 3.085073034 ( 2) 3.090536132 ( 2) 3.090582741 ( 2) 3.152627476 ( 2) 3.152687266 ( 2) 3.158303626 ( 2) 3.351306834 ( 2) 3.351395929 ( 2) 3.399238408 ( 2) 3.399399756 ( 2) 3.399458093 ( 2) 3.445013638 ( 2) 3.669119920 ( 2) 3.669280201 ( 2) 3.672402508 ( 2) 3.688807297 ( 2) 3.689824631 ( 2) 3.689853426 ( 2) 3.955263987 ( 2) 4.034764436 ( 2) 4.034931882 ( 2) 5.930719485 ( 2) 5.947022997 ( 2) 5.947144130 ( 2) 6.037681707 ( 2) 7.304499855 ( 2) 7.304669889 ( 2) 10.330597761 ( 2) 10.364473538 ( 2) 10.364500504 ( 2) 10.473472374 ( 2) 10.497046771 ( 2) 10.497083827 ( 2) 10.508948245 ( 2) 10.928445043 ( 2) 10.928461622 ( 2) 10.934679732 ( 2) 10.936722850 ( 2) 10.938832799 ( 2) 10.938880348 ( 2) 11.179051211 ( 2) 11.179190345 ( 2) 11.181347628 ( 2) 25.147774370 ( 2) 27.138077833 ( 2) 27.138231900 ( 2) 27.138251384 ( 2) 30.189289318 ( 2) 30.189483784 ( 2) 32.883133398 ( 2) 32.926846571 ( 2) 32.926850410 ( 2) 33.286503210 ( 2) 33.319657421 ( 2) 33.319664136 ( 2) 33.352771312 ( 2) 41.394851802 ( 2) 41.394856712 ( 2) 41.407202933 ( 2) 41.439413663 ( 2) 41.439452765 ( 2) 41.446549357 ( 2) 41.576434762 ( 2) 41.596090373 ( 2) 41.596123365 ( 2) 89.395336255 ( 2) 92.518612761 ( 2) 92.549428189 ( 2) 92.549430166 ( 2) 93.603110687 ( 2) 93.625306445 ( 2) 93.625311061 ( 2) 93.651424801 ( 2) 104.864837751 ( 2) 104.865007166 ( 2) 108.990712449 ( 2) 108.990861818 ( 2) 108.990865506 ( 2) 190.769202154 ( 2) 190.769220663 ( 2) 190.809200350 ( 2) 191.314396981 ( 2) 191.314447919 ( 2) 191.320654253 ( 2) 191.363037083 ( 2) 191.409288848 ( 2) 191.409296783 ( 2) 246.082380504 ( 2) 246.103923608 ( 2) 246.103925032 ( 2) 249.267435914 ( 2) 249.282685828 ( 2) 249.282689904 ( 2) 249.299921311 ( 2) 274.035743063 ( 2) 316.403625972 ( 2) 316.403767552 ( 2) 395.581469495 ( 2) 395.581612633 ( 4) 663.002470667 ( 2) 663.016233270 ( 4) 673.926372942 ( 2) 673.936022756 ( 2) 673.936025448 ( 2) 673.947128629 ( 2) 757.153528043 ( 2) 865.173361734 ( 2) 865.173474924 ( 2) 1442.446996472 ( 6) 1918.701520988 ( 2) 1986.758317611 ( 2) 1986.765291058 ( 4) 2039.950783138 ( 2) 2039.955586908 ( 4) 2039.961290748 ( 2) 2179.364379304 ( 4) 4483.654013741 ( 2) 5089.194528934 ( 4) 5588.624002360 ( 6) 9730.017693508 ( 2) 11078.320645838 ( 4) 19819.355220817 ( 2) 22669.835108828 ( 4) 23503.390853989 ( 6) 38524.189861920 ( 2) 44278.229888603 ( 4) 72926.093630654 ( 2) 84203.505398501 ( 4) 137309.804471149 ( 2) 159111.197334799 ( 4) 262869.956168912 ( 2) 304712.320982509 ( 4) 526740.182007622 ( 2) 604653.480423414 ( 4) 1158296.005971992 ( 2) 1289864.191407089 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26447911 au (symmetry E1u) - E(HOMO) : -0.36221872 au (symmetry E1u) ------------------------------------------ gap : 0.09773961 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7775625417085821 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7782696484897689 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7775625417085825 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.146729709093 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7775625417 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7775625417 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7782696485 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7782696485 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7775625417 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7775625417 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9990000000 0.0000000000 0.0000000000 F -1.9990000000 0.0000000000 0.0000000000 F 0.0000000000 1.9993741848 0.0000000000 F 0.0000000000 -1.9993741848 0.0000000000 F 0.0000000000 0.0000000000 1.9990000000 F 0.0000000000 0.0000000000 -1.9990000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.999000 0.000000 F 2 1.999000 3.998000 0.000000 F 1 1.999374 2.827278 2.827278 0.000000 F 2 1.999374 2.827278 2.827278 3.998748 0.000000 F 1 1.999000 2.827013 2.827013 2.827278 2.827278 0.000000 F 2 1.999000 2.827013 2.827013 2.827278 2.827278 3.998000 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999374 bond distance: F 2 U 1.999374 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.146729709093 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.146729709093 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7775625417 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7775625417 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7782696485 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7782696485 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7775625417 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7775625417 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9990000000 0.0000000000 0.0000000000 F -1.9990000000 0.0000000000 0.0000000000 F 0.0000000000 1.9993741848 0.0000000000 F 0.0000000000 -1.9993741848 0.0000000000 F 0.0000000000 0.0000000000 1.9990000000 F 0.0000000000 0.0000000000 -1.9990000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.999000 0.000000 F 2 1.999000 3.998000 0.000000 F 1 1.999374 2.827278 2.827278 0.000000 F 2 1.999374 2.827278 2.827278 3.998748 0.000000 F 1 1.999000 2.827013 2.827013 2.827278 2.827278 0.000000 F 2 1.999000 2.827013 2.827013 2.827278 2.827278 3.998000 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999374 bond distance: F 2 U 1.999374 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.146729709093 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.24 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.09 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.60 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 21:53:45 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6463120191547 * Heading : atomic start for UF6 Sun Jun 26 21:53:17 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.48% 39.34% 0.01% 0.00% 5min30.275s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648025140110349 number of electrons from numerical integration = 145.9999070215681627 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39606 37 -0.02006 E_HOMO...E_LUMO, symmetry 2: 265 -0.36236 266 -0.26462 It. 1 -28650.64584367 2.87D+04 0.00D+00 4.01D-03 6min 1.303s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 21:54:16 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.48% 39.34% 0.01% 0.00% 5min29.368s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0647176827370686 number of electrons from numerical integration = 146.0003442242411609 time spent in DFT integration = 13.60 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39587 37 -0.02000 E_HOMO...E_LUMO, symmetry 2: 265 -0.36227 266 -0.26486 >>> Total wall time: 0.00000000s, and total CPU time : 5min55.348s ########## END ITERATION NO. 2 ########## Sun Jun 26 21:54:46 2016 It. 2 -28650.64634679 5.03D-04 -4.86D-04 1.35D-03 5min55.348s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 21:54:46 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.52% 48.05% 0.01% 0.00% 4min58.696s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654598272620888 number of electrons from numerical integration = 146.0003440715580041 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36226 266 -0.26454 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.514s ########## END ITERATION NO. 3 ########## Sun Jun 26 21:55:14 2016 It. 3 -28650.64633851 -8.28D-06 3.91D-03 7.73D-03 DIIS 2 5min24.514s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 21:55:14 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.68% 48.28% 0.01% 0.00% 4min58.438s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0647873910996850 number of electrons from numerical integration = 146.0003442020725970 time spent in DFT integration = 13.60 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39595 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.841s ########## END ITERATION NO. 4 ########## Sun Jun 26 21:55:41 2016 It. 4 -28650.64634680 8.29D-06 -3.76D-03 1.34D-03 DIIS 3 5min24.841s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 21:55:41 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.60% 50.11% 0.01% 0.00% 4min50.595s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648524168435642 number of electrons from numerical integration = 146.0003441873311658 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 0.00000000s, and total CPU time : 5min16.143s ########## END ITERATION NO. 5 ########## Sun Jun 26 21:56:08 2016 It. 5 -28650.64634710 2.96D-07 4.43D-04 2.06D-04 DIIS 4 5min16.143s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 21:56:08 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.45% 51.53% 0.01% 0.00% 4min43.035s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648219424094805 number of electrons from numerical integration = 146.0003441910580193 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 2min 8.000s, and total CPU time : 5min 8.351s ########## END ITERATION NO. 6 ########## Sun Jun 26 21:56:34 2016 It. 6 -28650.64634710 5.82D-09 -6.34D-05 5.80D-05 DIIS 5 5min 8.351s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 21:56:34 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.77% 51.82% 0.02% 0.00% 4min31.202s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648268285659697 number of electrons from numerical integration = 146.0003441922854677 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 0.00000000s, and total CPU time : 4min56.080s ########## END ITERATION NO. 7 ########## Sun Jun 26 21:56:59 2016 It. 7 -28650.64634710 5.42D-10 -2.44D-05 4.65D-06 DIIS 6 4min56.080s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 21:56:59 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 37.36% 51.68% 0.05% 0.00% 4min11.187s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648234736617042 number of electrons from numerical integration = 146.0003441921357705 time spent in DFT integration = 13.60 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 0.00000000s, and total CPU time : 4min36.662s ########## END ITERATION NO. 8 ########## Sun Jun 26 21:57:22 2016 It. 8 -28650.64634710 1.82D-11 -1.17D-06 1.24D-06 DIIS 7 4min36.662s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 21:57:22 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 39.13% 51.25% 0.05% 0.00% 4min 4.612s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648247345262689 number of electrons from numerical integration = 146.0003441921907950 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 0.00000000s, and total CPU time : 4min28.684s ########## END ITERATION NO. 9 ########## Sun Jun 26 21:57:45 2016 It. 9 -28650.64634710 -7.64D-11 4.36D-07 9.81D-07 DIIS 8 4min28.684s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 21:57:45 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.70% 50.57% 0.06% 0.00% 3min59.087s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648247082106082 number of electrons from numerical integration = 146.0003441921948308 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 0.00000000s, and total CPU time : 4min24.548s ########## END ITERATION NO. 10 ########## Sun Jun 26 21:58:07 2016 It. 10 -28650.64634710 1.31D-10 3.03D-07 4.12D-07 DIIS 9 4min24.548s LL Sun Jun 26 ########## START ITERATION NO. 11 ########## Sun Jun 26 21:58:07 2016 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.84% 49.13% 0.08% 0.00% 3min48.603s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648244503371416 number of electrons from numerical integration = 146.0003441921878391 time spent in DFT integration = 13.63 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min11.818s ########## END ITERATION NO. 11 ########## Sun Jun 26 21:58:28 2016 It. 11 -28650.64634710 -2.18D-11 -1.59D-07 4.51D-08 DIIS 9 4min11.818s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64584367 2.87D+04 0.00D+00 4.01D-03 6min 1.303s LL Sun Jun 26 It. 2 -28650.64634679 5.03D-04 -4.86D-04 1.35D-03 5min55.348s LL Sun Jun 26 It. 3 -28650.64633851 -8.28D-06 3.91D-03 7.73D-03 DIIS 2 5min24.514s LL Sun Jun 26 It. 4 -28650.64634680 8.29D-06 -3.76D-03 1.34D-03 DIIS 3 5min24.841s LL Sun Jun 26 It. 5 -28650.64634710 2.96D-07 4.43D-04 2.06D-04 DIIS 4 5min16.143s LL Sun Jun 26 It. 6 -28650.64634710 5.82D-09 -6.34D-05 5.80D-05 DIIS 5 5min 8.351s LL Sun Jun 26 It. 7 -28650.64634710 5.42D-10 -2.44D-05 4.65D-06 DIIS 6 4min56.080s LL Sun Jun 26 It. 8 -28650.64634710 1.82D-11 -1.17D-06 1.24D-06 DIIS 7 4min36.662s LL Sun Jun 26 It. 9 -28650.64634710 -7.64D-11 4.36D-07 9.81D-07 DIIS 8 4min28.684s LL Sun Jun 26 It. 10 -28650.64634710 1.31D-10 3.03D-07 4.12D-07 DIIS 9 4min24.548s LL Sun Jun 26 It. 11 -28650.64634710 -2.18D-11 -1.59D-07 4.51D-08 DIIS 9 4min11.818s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 11 iterations. * Average elapsed time per iteration: LL : 23.27272727s TOTAL ENERGY ------------ Electronic energy : -30179.793076811740 Other contributions to the total energy Nuclear repulsion energy : 1529.146729709093 Sum of all contributions to the energy Total energy : -28650.646347102647 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.293970192 ( 2) -792.593379523 ( 2) -200.324181080 ( 2) -134.949054042 ( 2) -134.949052321 ( 2) -128.439581109 ( 2) -128.438543609 ( 2) -128.438541412 ( 2) -51.207001729 ( 2) -27.786704642 ( 2) -27.786700624 ( 2) -26.250030681 ( 2) -26.247091983 ( 2) -26.247087119 ( 2) -24.342513635 ( 2) -24.342508950 ( 2) -24.342397139 ( 2) -11.533543092 ( 2) -3.990971310 ( 2) -3.990967809 ( 2) -3.695215057 ( 2) -3.694009850 ( 2) -3.694005004 ( 2) -1.877361307 ( 2) -1.121740578 ( 2) -1.121636424 ( 2) -1.104254188 ( 2) -0.477294220 ( 2) -0.477196370 ( 2) -0.456831497 ( 2) -0.456775076 ( 2) -0.454358425 ( 2) -0.433038042 ( 2) -0.397046994 ( 2) -0.396000329 ( 2) -0.395961133 ( 2) * Virtual eigenvalues, f = 0.0000 -0.019990295 ( 2) -0.014681476 ( 2) -0.014658213 ( 2) 0.003293783 ( 2) 0.121362618 ( 2) 0.121363900 ( 2) 0.129521180 ( 2) 0.129533329 ( 2) 0.130638664 ( 2) 0.131518579 ( 2) 0.275641268 ( 2) 0.275798909 ( 2) 0.470908539 ( 2) 0.578237202 ( 2) 0.578239511 ( 2) 0.603994181 ( 2) 0.604307492 ( 2) 0.604318830 ( 2) 0.654095802 ( 2) 0.654126305 ( 2) 0.656772405 ( 2) 0.802607680 ( 2) 0.802611469 ( 2) 0.816736343 ( 2) 0.820833915 ( 2) 0.820867299 ( 2) 0.827478304 ( 2) 0.977312778 ( 2) 0.977349039 ( 2) 0.991642303 ( 2) 1.040092395 ( 2) 1.040245455 ( 2) 1.040309787 ( 2) 1.258593758 ( 2) 1.258719728 ( 2) 1.326440387 ( 2) 1.673514771 ( 2) 1.819028598 ( 2) 1.819279041 ( 2) 2.831367615 ( 2) 2.831377238 ( 2) 2.834126027 ( 2) 2.930403301 ( 2) 2.931811546 ( 2) 2.931814824 ( 2) 2.969749756 ( 2) 3.184940298 ( 2) 3.184973641 ( 2) 3.297461850 ( 2) 3.297514809 ( 2) 3.303193018 ( 2) 3.304750404 ( 2) 3.304796025 ( 2) 3.317126329 ( 2) 3.317325416 ( 2) 3.317335871 ( 2) 3.351427243 ( 2) 3.399536135 ( 2) 3.399710887 ( 2) 3.459182157 ( 2) 3.459384610 ( 4) 3.586244740 ( 2) 3.666234269 ( 2) 3.666247484 ( 2) 3.666295647 ( 2) 3.728484760 ( 2) 3.728511442 ( 2) 3.764527255 ( 2) 3.832376698 ( 2) 3.887221423 ( 2) 3.887701359 ( 2) 4.121559821 ( 2) 4.121734319 ( 2) 4.121915374 ( 2) 4.720854148 ( 2) 4.721567295 ( 2) 5.878818708 ( 2) 5.879082350 ( 2) 6.160203839 ( 2) 7.895139815 ( 2) 10.829411932 ( 2) 10.829422103 ( 2) 10.835782136 ( 2) 10.917577647 ( 2) 10.923530225 ( 2) 10.923534295 ( 2) 11.051051317 ( 2) 11.352825643 ( 2) 11.353030265 ( 2) 12.953786877 ( 2) 12.953831015 ( 2) 13.365434310 ( 2) 13.588762441 ( 2) 13.588892712 ( 2) 27.047653078 ( 2) 27.047849051 ( 2) 27.314319086 ( 2) 36.934956573 ( 2) 38.864159419 ( 2) 38.864203603 ( 2) 40.120158173 ( 2) 40.267607605 ( 2) 40.267684194 ( 2) 41.341812070 ( 2) 41.341837317 ( 2) 41.374588983 ( 2) 41.392083914 ( 2) 41.427419583 ( 2) 41.427432591 ( 2) 41.526718355 ( 2) 41.746910512 ( 2) 41.747028041 ( 2) 105.326550738 ( 2) 105.326579391 ( 2) 108.590840841 ( 2) 108.590847184 ( 2) 108.593476906 ( 2) 109.026608921 ( 2) 109.026826242 ( 2) 109.137499610 ( 2) 141.247036334 ( 2) 190.766999337 ( 2) 190.776390455 ( 2) 190.776417170 ( 2) 191.269325337 ( 2) 191.301833194 ( 2) 191.301869592 ( 2) 191.359808468 ( 2) 191.471142221 ( 2) 191.471190109 ( 2) 263.931609633 ( 2) 263.931636611 ( 2) 271.787986892 ( 2) 271.871069780 ( 2) 271.871104972 ( 2) 395.510409280 ( 2) 395.510534660 ( 2) 395.706879662 ( 2) 451.098056078 ( 2) 624.946443538 ( 2) 624.946464034 ( 2) 643.853256518 ( 2) 643.917664186 ( 2) 643.917690507 ( 2) 1245.202976584 ( 2) 1429.714306122 ( 4) 1442.387168313 ( 4) 1442.551705727 ( 2) 1477.149128534 ( 2) 1477.198235377 ( 4) 3053.274237110 ( 2) 3214.908454500 ( 4) 3339.941280591 ( 2) 3339.975989967 ( 4) 5588.580623061 ( 4) 5588.699262918 ( 2) 6722.651000128 ( 2) 7187.985330881 ( 4) 7531.167818324 ( 2) 7531.189598831 ( 4) 13398.560689521 ( 2) 16236.827164764 ( 4) 17223.643491705 ( 6) 23503.370521012 ( 4) 23503.426167284 ( 2) 24635.942407253 ( 2) 39128.990336744 ( 4) 42422.083000076 ( 6) 42755.397257716 ( 2) 71494.876255327 ( 2) 117125.008501153 ( 2) 190541.642796799 ( 2) 311475.457043406 ( 2) 518823.472440515 ( 2) 898377.961447481 ( 2) 1699492.870255226 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.456025986 ( 2) -625.081742642 ( 4) -187.480179372 ( 2) -155.362539401 ( 2) -155.362536988 ( 2) -45.411688961 ( 2) -37.037371487 ( 2) -37.037367401 ( 2) -24.342511610 ( 4) -24.342397592 ( 2) -14.093572538 ( 2) -14.090775211 ( 2) -14.090770315 ( 2) -13.696855161 ( 2) -13.694317030 ( 2) -13.694315743 ( 2) -13.692751508 ( 2) -9.282864102 ( 2) -7.295986963 ( 2) -7.295985338 ( 2) -1.275389516 ( 2) -1.161653767 ( 2) -1.161519468 ( 2) -1.039689779 ( 2) -0.826083283 ( 2) -0.826073734 ( 2) -0.443518723 ( 2) -0.442630208 ( 2) -0.442614513 ( 2) -0.426437888 ( 2) -0.426398597 ( 2) -0.426249721 ( 2) -0.402944003 ( 2) -0.362283168 ( 2) -0.362280905 ( 2) * Virtual eigenvalues, f = 0.0000 -0.264576607 ( 2) -0.232113143 ( 2) -0.232101483 ( 2) -0.225817776 ( 2) -0.181130166 ( 2) -0.181095863 ( 2) -0.177979347 ( 2) 0.017013975 ( 2) 0.018783996 ( 2) 0.018789042 ( 2) 0.145903653 ( 2) 0.151910502 ( 2) 0.151913649 ( 2) 0.160102300 ( 2) 0.179720859 ( 2) 0.179723047 ( 2) 0.179785420 ( 2) 0.199937667 ( 2) 0.208833000 ( 2) 0.208847349 ( 2) 0.381832470 ( 2) 0.441093527 ( 2) 0.441406284 ( 2) 0.441429330 ( 2) 0.464120286 ( 2) 0.484752784 ( 2) 0.484777428 ( 2) 0.649598200 ( 2) 0.658349253 ( 2) 0.658363125 ( 2) 0.774259644 ( 2) 0.774260974 ( 2) 0.774470327 ( 2) 0.809411505 ( 2) 0.813400235 ( 2) 0.813408288 ( 2) 0.916709507 ( 2) 0.925782477 ( 2) 0.928439697 ( 2) 0.928452033 ( 2) 0.963846728 ( 2) 0.992173067 ( 2) 0.992218573 ( 2) 1.232518969 ( 2) 1.310360009 ( 2) 1.310560503 ( 2) 1.472244781 ( 2) 1.574719784 ( 2) 1.574801015 ( 2) 2.770190909 ( 2) 2.770325035 ( 2) 2.771347099 ( 2) 2.841413224 ( 2) 2.851122916 ( 2) 2.851153336 ( 2) 2.942861960 ( 2) 3.051233541 ( 2) 3.051257903 ( 2) 3.051626800 ( 2) 3.085090266 ( 2) 3.090546225 ( 2) 3.090593433 ( 2) 3.152509025 ( 2) 3.152569878 ( 2) 3.158201448 ( 2) 3.351319720 ( 2) 3.351408782 ( 2) 3.399271963 ( 2) 3.399374582 ( 2) 3.399499217 ( 2) 3.444938750 ( 2) 3.668895231 ( 2) 3.669067045 ( 2) 3.672156790 ( 2) 3.688703576 ( 2) 3.689720639 ( 2) 3.689747976 ( 2) 3.954928546 ( 2) 4.034480379 ( 2) 4.034646132 ( 2) 5.930710154 ( 2) 5.947015773 ( 2) 5.947137692 ( 2) 6.037449042 ( 2) 7.304219603 ( 2) 7.304390122 ( 2) 10.330491170 ( 2) 10.364384397 ( 2) 10.364411565 ( 2) 10.473364810 ( 2) 10.496955412 ( 2) 10.496992701 ( 2) 10.508871277 ( 2) 10.928382939 ( 2) 10.928399229 ( 2) 10.934626704 ( 2) 10.936664793 ( 2) 10.938772385 ( 2) 10.938820286 ( 2) 11.178810662 ( 2) 11.178960335 ( 2) 11.181097676 ( 2) 25.147464846 ( 2) 27.138111222 ( 2) 27.138128639 ( 2) 27.138283920 ( 2) 30.188978111 ( 2) 30.189172747 ( 2) 32.883017820 ( 2) 32.926734454 ( 2) 32.926738353 ( 2) 33.286387481 ( 2) 33.319544270 ( 2) 33.319551079 ( 2) 33.352659463 ( 2) 41.394774981 ( 2) 41.394779672 ( 2) 41.407137688 ( 2) 41.439346315 ( 2) 41.439385283 ( 2) 41.446490280 ( 2) 41.576285024 ( 2) 41.595961151 ( 2) 41.595994095 ( 2) 89.395043845 ( 2) 92.518493805 ( 2) 92.549309464 ( 2) 92.549311402 ( 2) 93.602991821 ( 2) 93.625187409 ( 2) 93.625192074 ( 2) 93.651307688 ( 2) 104.864549901 ( 2) 104.864719441 ( 2) 108.990744735 ( 2) 108.990748335 ( 2) 108.990897707 ( 2) 190.769130392 ( 2) 190.769148868 ( 2) 190.809148824 ( 2) 191.314343745 ( 2) 191.314394379 ( 2) 191.320606791 ( 2) 191.362927561 ( 2) 191.409205579 ( 2) 191.409213490 ( 2) 246.082259966 ( 2) 246.103803799 ( 2) 246.103805197 ( 2) 249.267315503 ( 2) 249.282565506 ( 2) 249.282569612 ( 2) 249.299802049 ( 2) 274.035477959 ( 2) 316.403364267 ( 2) 316.403505942 ( 2) 395.581499599 ( 4) 395.581642774 ( 2) 663.002348724 ( 2) 663.016112027 ( 4) 673.926251079 ( 2) 673.935901067 ( 2) 673.935903785 ( 2) 673.947007899 ( 2) 757.153289295 ( 2) 865.173126084 ( 2) 865.173239349 ( 2) 1442.447024821 ( 6) 1918.701307278 ( 2) 1986.758194052 ( 2) 1986.765167997 ( 4) 2039.950659591 ( 2) 2039.955463563 ( 4) 2039.961168005 ( 2) 2179.364168203 ( 4) 4483.653823381 ( 2) 5089.194340971 ( 4) 5588.624029150 ( 6) 9730.017524036 ( 2) 11078.320478755 ( 4) 19819.355068120 ( 2) 22669.834958286 ( 4) 23503.390878698 ( 6) 38524.189720883 ( 2) 44278.229749182 ( 4) 72926.093496674 ( 2) 84203.505265526 ( 4) 137309.804340971 ( 2) 159111.197205158 ( 4) 262869.956040609 ( 2) 304712.320854450 ( 4) 526740.181880227 ( 2) 604653.480296099 ( 4) 1158296.005845149 ( 2) 1289864.191280264 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26457661 au (symmetry E1u) - E(HOMO) : -0.36228090 au (symmetry E1u) ------------------------------------------ gap : 0.09770430 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7775625417085821 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7768554349273957 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7775625417085825 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.337564848912 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7775625417 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7775625417 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7768554349 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7768554349 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7775625417 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7775625417 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9990000000 0.0000000000 0.0000000000 F -1.9990000000 0.0000000000 0.0000000000 F 0.0000000000 1.9986258152 0.0000000000 F 0.0000000000 -1.9986258152 0.0000000000 F 0.0000000000 0.0000000000 1.9990000000 F 0.0000000000 0.0000000000 -1.9990000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.999000 0.000000 F 2 1.999000 3.998000 0.000000 F 1 1.998626 2.826748 2.826748 0.000000 F 2 1.998626 2.826748 2.826748 3.997252 0.000000 F 1 1.999000 2.827013 2.827013 2.826748 2.826748 0.000000 F 2 1.999000 2.827013 2.827013 2.826748 2.826748 3.998000 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.998626 bond distance: F 2 U 1.998626 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.337564848912 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.337564848912 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7775625417 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7775625417 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7768554349 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7768554349 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7775625417 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7775625417 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9990000000 0.0000000000 0.0000000000 F -1.9990000000 0.0000000000 0.0000000000 F 0.0000000000 1.9986258152 0.0000000000 F 0.0000000000 -1.9986258152 0.0000000000 F 0.0000000000 0.0000000000 1.9990000000 F 0.0000000000 0.0000000000 -1.9990000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.999000 0.000000 F 2 1.999000 3.998000 0.000000 F 1 1.998626 2.826748 2.826748 0.000000 F 2 1.998626 2.826748 2.826748 3.997252 0.000000 F 1 1.999000 2.827013 2.827013 2.826748 2.826748 0.000000 F 2 1.999000 2.827013 2.827013 2.826748 2.826748 3.998000 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.998626 bond distance: F 2 U 1.998626 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.337564848912 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.21 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.27 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.91 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 21:58:35 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6463471026691 * Heading : atomic start for UF6 Sun Jun 26 21:58:07 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.48% 39.34% 0.01% 0.00% 5min30.617s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.13 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654805900790052 number of electrons from numerical integration = 146.0007809067990081 time spent in DFT integration = 13.77 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39586 37 -0.01990 E_HOMO...E_LUMO, symmetry 2: 265 -0.36211 266 -0.26443 It. 1 -28650.64681613 2.87D+04 0.00D+00 4.92D-03 6min 1.840s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 21:59:06 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.47% 39.34% 0.01% 0.00% 5min30.385s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0655655269987392 number of electrons from numerical integration = 146.0003438684900630 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39587 37 -0.01996 E_HOMO...E_LUMO, symmetry 2: 265 -0.36215 266 -0.26419 >>> Total wall time: 0.00000000s, and total CPU time : 5min57.361s ########## END ITERATION NO. 2 ########## Sun Jun 26 21:59:36 2016 It. 2 -28650.64631126 -5.05D-04 -6.82D-04 1.98D-03 5min57.361s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 21:59:36 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.27% 47.73% 0.01% 0.00% 5min 0.817s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648317392984836 number of electrons from numerical integration = 146.0003440210496706 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.01998 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26457 >>> Total wall time: 0.00000000s, and total CPU time : 5min27.806s ########## END ITERATION NO. 3 ########## Sun Jun 26 22:00:04 2016 It. 3 -28650.64629861 -1.26D-05 -3.89D-03 9.33D-03 DIIS 2 5min27.806s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 22:00:04 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.34% 48.08% 0.01% 0.00% 5min 0.427s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0656082390142956 number of electrons from numerical integration = 146.0003438684474872 time spent in DFT integration = 13.75 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26447 >>> Total wall time: 0.00000000s, and total CPU time : 5min26.412s ########## END ITERATION NO. 4 ########## Sun Jun 26 22:00:31 2016 It. 4 -28650.64631097 1.24D-05 4.37D-03 2.59D-03 DIIS 3 5min26.412s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 22:00:31 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.71% 49.43% 0.01% 0.00% 4min54.846s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654223550792494 number of electrons from numerical integration = 146.0003439068087800 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26448 >>> Total wall time: 2min 8.000s, and total CPU time : 5min20.237s ########## END ITERATION NO. 5 ########## Sun Jun 26 22:00:58 2016 It. 5 -28650.64631199 1.02D-06 -1.12D-03 3.62D-04 DIIS 4 5min20.237s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 22:00:58 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 27.86% 50.90% 0.01% 0.00% 4min46.355s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654611686412636 number of electrons from numerical integration = 146.0003439017199867 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26448 >>> Total wall time: 0.00000000s, and total CPU time : 5min12.613s ########## END ITERATION NO. 6 ########## Sun Jun 26 22:01:25 2016 It. 6 -28650.64631202 2.22D-08 1.05D-04 7.59D-05 DIIS 5 5min12.613s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 22:01:25 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.14% 51.86% 0.02% 0.00% 4min34.400s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654560808467295 number of electrons from numerical integration = 146.0003439003895949 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26448 >>> Total wall time: 0.00000000s, and total CPU time : 4min59.425s ########## END ITERATION NO. 7 ########## Sun Jun 26 22:01:50 2016 It. 7 -28650.64631202 9.35D-10 2.49D-05 5.71D-06 DIIS 6 4min59.425s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 22:01:50 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.83% 51.69% 0.04% 0.00% 4min13.696s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654598826372421 number of electrons from numerical integration = 146.0003439006108010 time spent in DFT integration = 13.72 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26448 >>> Total wall time: 0.00000000s, and total CPU time : 4min39.335s ########## END ITERATION NO. 8 ########## Sun Jun 26 22:02:13 2016 It. 8 -28650.64631202 -1.02D-10 -1.66D-06 1.79D-06 DIIS 7 4min39.335s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 22:02:13 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 39.81% 51.04% 0.06% 0.00% 4min 3.315s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654581011043547 number of electrons from numerical integration = 146.0003439005229495 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26448 >>> Total wall time: 0.00000000s, and total CPU time : 4min28.249s ########## END ITERATION NO. 9 ########## Sun Jun 26 22:02:36 2016 It. 9 -28650.64631202 -3.53D-10 -3.89D-07 4.88D-07 DIIS 8 4min28.249s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 22:02:36 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.25% 49.35% 0.07% 0.00% 3min51.437s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654586418498866 number of electrons from numerical integration = 146.0003439005346024 time spent in DFT integration = 13.69 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min15.930s ########## END ITERATION NO. 10 ########## Sun Jun 26 22:02:58 2016 It. 10 -28650.64631202 1.82D-11 2.74D-07 8.44D-08 DIIS 8 4min15.930s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64681613 2.87D+04 0.00D+00 4.92D-03 6min 1.840s LL Sun Jun 26 It. 2 -28650.64631126 -5.05D-04 -6.82D-04 1.98D-03 5min57.361s LL Sun Jun 26 It. 3 -28650.64629861 -1.26D-05 -3.89D-03 9.33D-03 DIIS 2 5min27.806s LL Sun Jun 26 It. 4 -28650.64631097 1.24D-05 4.37D-03 2.59D-03 DIIS 3 5min26.412s LL Sun Jun 26 It. 5 -28650.64631199 1.02D-06 -1.12D-03 3.62D-04 DIIS 4 5min20.237s LL Sun Jun 26 It. 6 -28650.64631202 2.22D-08 1.05D-04 7.59D-05 DIIS 5 5min12.613s LL Sun Jun 26 It. 7 -28650.64631202 9.35D-10 2.49D-05 5.71D-06 DIIS 6 4min59.425s LL Sun Jun 26 It. 8 -28650.64631202 -1.02D-10 -1.66D-06 1.79D-06 DIIS 7 4min39.335s LL Sun Jun 26 It. 9 -28650.64631202 -3.53D-10 -3.89D-07 4.88D-07 DIIS 8 4min28.249s LL Sun Jun 26 It. 10 -28650.64631202 1.82D-11 2.74D-07 8.44D-08 DIIS 8 4min15.930s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 12.80000000s TOTAL ENERGY ------------ Electronic energy : -30179.983876866576 Other contributions to the total energy Nuclear repulsion energy : 1529.337564848912 Sum of all contributions to the energy Total energy : -28650.646312017663 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.293844538 ( 2) -792.593255953 ( 2) -200.324060344 ( 2) -134.948933052 ( 2) -134.948931329 ( 2) -128.439460421 ( 2) -128.438422627 ( 2) -128.438420427 ( 2) -51.206882592 ( 2) -27.786585815 ( 2) -27.786581792 ( 2) -26.249912577 ( 2) -26.246972949 ( 2) -26.246968080 ( 2) -24.342536629 ( 2) -24.342424655 ( 2) -24.342420152 ( 2) -11.533428343 ( 2) -3.990860364 ( 2) -3.990856858 ( 2) -3.695103790 ( 2) -3.693900106 ( 2) -3.693895251 ( 2) -1.877289597 ( 2) -1.121766768 ( 2) -1.121662104 ( 2) -1.104251060 ( 2) -0.477314033 ( 2) -0.477215994 ( 2) -0.456866236 ( 2) -0.456810830 ( 2) -0.454393120 ( 2) -0.433019377 ( 2) -0.397049020 ( 2) -0.396003002 ( 2) -0.395962561 ( 2) * Virtual eigenvalues, f = 0.0000 -0.019970377 ( 2) -0.014560822 ( 2) -0.014537508 ( 2) 0.003413007 ( 2) 0.121384294 ( 2) 0.121385421 ( 2) 0.129520755 ( 2) 0.129532851 ( 2) 0.130670253 ( 2) 0.131518463 ( 2) 0.275867361 ( 2) 0.276025155 ( 2) 0.470916801 ( 2) 0.578264087 ( 2) 0.578266394 ( 2) 0.604013023 ( 2) 0.604325984 ( 2) 0.604337783 ( 2) 0.654076561 ( 2) 0.654106721 ( 2) 0.656751589 ( 2) 0.802607323 ( 2) 0.802611316 ( 2) 0.816754368 ( 2) 0.820805148 ( 2) 0.820838998 ( 2) 0.827357492 ( 2) 0.977428704 ( 2) 0.977465009 ( 2) 0.991763228 ( 2) 1.040276572 ( 2) 1.040442711 ( 2) 1.040489143 ( 2) 1.258736579 ( 2) 1.258862478 ( 2) 1.326604886 ( 2) 1.673797190 ( 2) 1.819324003 ( 2) 1.819574059 ( 2) 2.831413012 ( 2) 2.831422592 ( 2) 2.834174107 ( 2) 2.930476855 ( 2) 2.931885155 ( 2) 2.931888399 ( 2) 2.969708071 ( 2) 3.185023133 ( 2) 3.185055895 ( 2) 3.297580351 ( 2) 3.297633471 ( 2) 3.303253610 ( 2) 3.304834178 ( 2) 3.304879554 ( 2) 3.317255307 ( 2) 3.317454649 ( 2) 3.317464617 ( 2) 3.351414436 ( 2) 3.399341203 ( 2) 3.399516857 ( 2) 3.459263440 ( 2) 3.459467294 ( 4) 3.586530089 ( 2) 3.666343425 ( 2) 3.666354213 ( 2) 3.666402969 ( 2) 3.728648472 ( 2) 3.728674474 ( 2) 3.764429118 ( 2) 3.832531288 ( 2) 3.887058043 ( 2) 3.887531240 ( 2) 4.121915222 ( 2) 4.122166699 ( 2) 4.122258680 ( 2) 4.721695397 ( 2) 4.722408314 ( 2) 5.879162016 ( 2) 5.879425929 ( 2) 6.160348789 ( 2) 7.895913519 ( 2) 10.829474238 ( 2) 10.829484381 ( 2) 10.835844793 ( 2) 10.917667139 ( 2) 10.923619781 ( 2) 10.923623827 ( 2) 11.051087212 ( 2) 11.353125875 ( 2) 11.353330213 ( 2) 12.953957589 ( 2) 12.954001822 ( 2) 13.365583726 ( 2) 13.589005545 ( 2) 13.589136208 ( 2) 27.047936161 ( 2) 27.048132318 ( 2) 27.314544730 ( 2) 36.935603080 ( 2) 38.864327060 ( 2) 38.864371387 ( 2) 40.120300761 ( 2) 40.267801289 ( 2) 40.267878164 ( 2) 41.341866589 ( 2) 41.341891855 ( 2) 41.374643046 ( 2) 41.392160218 ( 2) 41.427497059 ( 2) 41.427510080 ( 2) 41.526745126 ( 2) 41.747123494 ( 2) 41.747240727 ( 2) 105.326702112 ( 2) 105.326730903 ( 2) 108.590947136 ( 2) 108.590953102 ( 2) 108.593619355 ( 2) 109.026922876 ( 2) 109.027139982 ( 2) 109.137714726 ( 2) 141.247612968 ( 2) 190.767052128 ( 2) 190.776456229 ( 2) 190.776482782 ( 2) 191.269364490 ( 2) 191.301890266 ( 2) 191.301926633 ( 2) 191.359846670 ( 2) 191.471284270 ( 2) 191.471332057 ( 2) 263.931759437 ( 2) 263.931786523 ( 2) 271.788125887 ( 2) 271.871225247 ( 2) 271.871260598 ( 2) 395.510624596 ( 2) 395.510750102 ( 2) 395.707072369 ( 2) 451.098576039 ( 2) 624.946587855 ( 2) 624.946608437 ( 2) 643.853392726 ( 2) 643.917812521 ( 2) 643.917838966 ( 2) 1245.203439303 ( 2) 1429.714445406 ( 4) 1442.387350730 ( 4) 1442.551871227 ( 2) 1477.149262529 ( 2) 1477.198378571 ( 4) 3053.274639042 ( 2) 3214.908590641 ( 4) 3339.941412551 ( 2) 3339.976128096 ( 4) 5588.580757856 ( 4) 5588.699386045 ( 2) 6722.651338354 ( 2) 7187.985463361 ( 4) 7531.167948133 ( 2) 7531.189732485 ( 4) 13398.560968904 ( 2) 16236.827294053 ( 4) 17223.643619598 ( 6) 23503.370591360 ( 4) 23503.426232204 ( 2) 24635.942638814 ( 2) 39128.990464022 ( 4) 42422.083126873 ( 6) 42755.397453903 ( 2) 71494.876426916 ( 2) 117125.008656297 ( 2) 190541.642941209 ( 2) 311475.457180918 ( 2) 518823.472573579 ( 2) 898377.961577655 ( 2) 1699492.870383441 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.455902007 ( 2) -625.081619064 ( 4) -187.480058452 ( 2) -155.362418788 ( 2) -155.362416373 ( 2) -45.411569805 ( 2) -37.037252662 ( 2) -37.037248573 ( 2) -24.342536879 ( 2) -24.342422804 ( 4) -14.093454497 ( 2) -14.090656309 ( 2) -14.090651407 ( 2) -13.696737282 ( 2) -13.694198400 ( 2) -13.694197100 ( 2) -13.692632369 ( 2) -9.282749774 ( 2) -7.295873918 ( 2) -7.295872291 ( 2) -1.275403618 ( 2) -1.161707712 ( 2) -1.161573425 ( 2) -1.039612852 ( 2) -0.825996872 ( 2) -0.825987334 ( 2) -0.443536957 ( 2) -0.442650529 ( 2) -0.442635049 ( 2) -0.426448353 ( 2) -0.426425449 ( 2) -0.426265953 ( 2) -0.402920500 ( 2) -0.362220973 ( 2) -0.362218719 ( 2) * Virtual eigenvalues, f = 0.0000 -0.264479114 ( 2) -0.232000965 ( 2) -0.231989291 ( 2) -0.225712576 ( 2) -0.180987600 ( 2) -0.180953510 ( 2) -0.177846145 ( 2) 0.017020466 ( 2) 0.018789396 ( 2) 0.018794428 ( 2) 0.145931102 ( 2) 0.151928057 ( 2) 0.151931191 ( 2) 0.160113773 ( 2) 0.179725486 ( 2) 0.179727596 ( 2) 0.179790005 ( 2) 0.199946008 ( 2) 0.208840040 ( 2) 0.208854383 ( 2) 0.381843577 ( 2) 0.441135472 ( 2) 0.441448712 ( 2) 0.441470403 ( 2) 0.464172988 ( 2) 0.484797841 ( 2) 0.484822479 ( 2) 0.649605448 ( 2) 0.658357410 ( 2) 0.658371334 ( 2) 0.774283796 ( 2) 0.774285122 ( 2) 0.774493970 ( 2) 0.809449928 ( 2) 0.813433695 ( 2) 0.813441727 ( 2) 0.916734357 ( 2) 0.925849684 ( 2) 0.928507391 ( 2) 0.928519741 ( 2) 0.963878267 ( 2) 0.992187646 ( 2) 0.992233202 ( 2) 1.232910116 ( 2) 1.310652656 ( 2) 1.310853681 ( 2) 1.472234098 ( 2) 1.574856186 ( 2) 1.574937965 ( 2) 2.770219589 ( 2) 2.770388435 ( 2) 2.771383430 ( 2) 2.841600411 ( 2) 2.851313518 ( 2) 2.851343604 ( 2) 2.942915316 ( 2) 3.051270601 ( 2) 3.051294540 ( 2) 3.051663502 ( 2) 3.085073034 ( 2) 3.090536132 ( 2) 3.090582741 ( 2) 3.152627476 ( 2) 3.152687266 ( 2) 3.158303626 ( 2) 3.351306834 ( 2) 3.351395929 ( 2) 3.399238408 ( 2) 3.399399756 ( 2) 3.399458093 ( 2) 3.445013638 ( 2) 3.669119920 ( 2) 3.669280201 ( 2) 3.672402508 ( 2) 3.688807297 ( 2) 3.689824631 ( 2) 3.689853426 ( 2) 3.955263987 ( 2) 4.034764436 ( 2) 4.034931882 ( 2) 5.930719485 ( 2) 5.947022997 ( 2) 5.947144130 ( 2) 6.037681707 ( 2) 7.304499855 ( 2) 7.304669889 ( 2) 10.330597761 ( 2) 10.364473538 ( 2) 10.364500504 ( 2) 10.473472374 ( 2) 10.497046771 ( 2) 10.497083827 ( 2) 10.508948245 ( 2) 10.928445043 ( 2) 10.928461622 ( 2) 10.934679732 ( 2) 10.936722850 ( 2) 10.938832799 ( 2) 10.938880348 ( 2) 11.179051211 ( 2) 11.179190345 ( 2) 11.181347628 ( 2) 25.147774370 ( 2) 27.138077833 ( 2) 27.138231900 ( 2) 27.138251384 ( 2) 30.189289318 ( 2) 30.189483784 ( 2) 32.883133398 ( 2) 32.926846571 ( 2) 32.926850410 ( 2) 33.286503210 ( 2) 33.319657421 ( 2) 33.319664136 ( 2) 33.352771312 ( 2) 41.394851802 ( 2) 41.394856712 ( 2) 41.407202933 ( 2) 41.439413663 ( 2) 41.439452765 ( 2) 41.446549357 ( 2) 41.576434762 ( 2) 41.596090373 ( 2) 41.596123365 ( 2) 89.395336255 ( 2) 92.518612761 ( 2) 92.549428189 ( 2) 92.549430166 ( 2) 93.603110687 ( 2) 93.625306445 ( 2) 93.625311061 ( 2) 93.651424801 ( 2) 104.864837751 ( 2) 104.865007167 ( 2) 108.990712449 ( 2) 108.990861818 ( 2) 108.990865506 ( 2) 190.769202154 ( 2) 190.769220663 ( 2) 190.809200350 ( 2) 191.314396981 ( 2) 191.314447919 ( 2) 191.320654253 ( 2) 191.363037083 ( 2) 191.409288848 ( 2) 191.409296783 ( 2) 246.082380504 ( 2) 246.103923608 ( 2) 246.103925032 ( 2) 249.267435914 ( 2) 249.282685828 ( 2) 249.282689904 ( 2) 249.299921311 ( 2) 274.035743063 ( 2) 316.403625972 ( 2) 316.403767553 ( 2) 395.581469495 ( 2) 395.581612633 ( 4) 663.002470667 ( 2) 663.016233270 ( 4) 673.926372942 ( 2) 673.936022756 ( 2) 673.936025448 ( 2) 673.947128629 ( 2) 757.153528043 ( 2) 865.173361734 ( 2) 865.173474924 ( 2) 1442.446996472 ( 6) 1918.701520989 ( 2) 1986.758317611 ( 2) 1986.765291058 ( 4) 2039.950783138 ( 2) 2039.955586908 ( 4) 2039.961290748 ( 2) 2179.364379305 ( 4) 4483.654013742 ( 2) 5089.194528935 ( 4) 5588.624002361 ( 6) 9730.017693508 ( 2) 11078.320645839 ( 4) 19819.355220817 ( 2) 22669.835108828 ( 4) 23503.390853990 ( 6) 38524.189861920 ( 2) 44278.229888603 ( 4) 72926.093630654 ( 2) 84203.505398498 ( 4) 137309.804471148 ( 2) 159111.197334798 ( 4) 262869.956168915 ( 2) 304712.320982506 ( 4) 526740.182007634 ( 2) 604653.480423410 ( 4) 1158296.005971997 ( 2) 1289864.191407051 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26447911 au (symmetry E1u) - E(HOMO) : -0.36221872 au (symmetry E1u) ------------------------------------------ gap : 0.09773961 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7775625417085821 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7775625417085821 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7782696484897689 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.146729709093 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7775625417 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7775625417 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7775625417 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7775625417 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7782696485 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7782696485 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9990000000 0.0000000000 0.0000000000 F -1.9990000000 0.0000000000 0.0000000000 F 0.0000000000 1.9990000000 0.0000000000 F 0.0000000000 -1.9990000000 0.0000000000 F 0.0000000000 0.0000000000 1.9993741848 F 0.0000000000 0.0000000000 -1.9993741848 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.999000 0.000000 F 2 1.999000 3.998000 0.000000 F 1 1.999000 2.827013 2.827013 0.000000 F 2 1.999000 2.827013 2.827013 3.998000 0.000000 F 1 1.999374 2.827278 2.827278 2.827278 2.827278 0.000000 F 2 1.999374 2.827278 2.827278 2.827278 2.827278 3.998748 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999374 bond distance: F 2 U 1.999374 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.146729709093 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.146729709093 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7775625417 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7775625417 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7775625417 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7775625417 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7782696485 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7782696485 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9990000000 0.0000000000 0.0000000000 F -1.9990000000 0.0000000000 0.0000000000 F 0.0000000000 1.9990000000 0.0000000000 F 0.0000000000 -1.9990000000 0.0000000000 F 0.0000000000 0.0000000000 1.9993741848 F 0.0000000000 0.0000000000 -1.9993741848 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.999000 0.000000 F 2 1.999000 3.998000 0.000000 F 1 1.999000 2.827013 2.827013 0.000000 F 2 1.999000 2.827013 2.827013 3.998000 0.000000 F 1 1.999374 2.827278 2.827278 2.827278 2.827278 0.000000 F 2 1.999374 2.827278 2.827278 2.827278 2.827278 3.998748 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999374 bond distance: F 2 U 1.999374 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.146729709093 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.21 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 29.06 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.77 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 22:03:04 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6463120176450 * Heading : atomic start for UF6 Sun Jun 26 22:02:36 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.48% 39.34% 0.01% 0.00% 5min29.834s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648025139274750 number of electrons from numerical integration = 145.9999070215685322 time spent in DFT integration = 13.72 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39606 37 -0.02006 E_HOMO...E_LUMO, symmetry 2: 265 -0.36236 266 -0.26462 It. 1 -28650.64584367 2.87D+04 0.00D+00 4.01D-03 6min 1.495s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 22:03:35 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.48% 39.34% 0.01% 0.00% 5min29.111s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0647176828211968 number of electrons from numerical integration = 146.0003442242403935 time spent in DFT integration = 13.76 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39587 37 -0.02000 E_HOMO...E_LUMO, symmetry 2: 265 -0.36227 266 -0.26486 >>> Total wall time: 0.00000000s, and total CPU time : 5min54.791s ########## END ITERATION NO. 2 ########## Sun Jun 26 22:04:05 2016 It. 2 -28650.64634679 5.03D-04 -4.86D-04 1.35D-03 5min54.791s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 22:04:05 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.52% 48.05% 0.01% 0.00% 4min58.681s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654598271726172 number of electrons from numerical integration = 146.0003440715584588 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36226 266 -0.26454 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.022s ########## END ITERATION NO. 3 ########## Sun Jun 26 22:04:33 2016 It. 3 -28650.64633851 -8.28D-06 3.91D-03 7.73D-03 DIIS 2 5min24.022s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 22:04:33 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.68% 48.28% 0.01% 0.00% 4min58.079s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0647873926907323 number of electrons from numerical integration = 146.0003442020745297 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39595 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.661s ########## END ITERATION NO. 4 ########## Sun Jun 26 22:05:00 2016 It. 4 -28650.64634680 8.29D-06 -3.76D-03 1.34D-03 DIIS 3 5min24.661s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 22:05:00 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.60% 50.11% 0.01% 0.00% 4min50.388s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648524168038875 number of electrons from numerical integration = 146.0003441873297163 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 2min 8.000s, and total CPU time : 5min16.120s ########## END ITERATION NO. 5 ########## Sun Jun 26 22:05:26 2016 It. 5 -28650.64634710 2.95D-07 4.43D-04 2.06D-04 DIIS 4 5min16.120s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 22:05:26 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.44% 51.53% 0.01% 0.00% 4min42.801s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648219424348326 number of electrons from numerical integration = 146.0003441910574509 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 0.00000000s, and total CPU time : 5min 8.422s ########## END ITERATION NO. 6 ########## Sun Jun 26 22:05:52 2016 It. 6 -28650.64634710 5.91D-09 -6.34D-05 5.80D-05 DIIS 5 5min 8.422s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 22:05:52 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.77% 51.82% 0.02% 0.00% 4min31.078s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648268286051916 number of electrons from numerical integration = 146.0003441922863203 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 0.00000000s, and total CPU time : 4min56.365s ########## END ITERATION NO. 7 ########## Sun Jun 26 22:06:17 2016 It. 7 -28650.64634710 5.64D-10 -2.44D-05 4.65D-06 DIIS 6 4min56.365s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 22:06:17 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 37.36% 51.67% 0.05% 0.00% 4min10.634s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648234737118401 number of electrons from numerical integration = 146.0003441921356568 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 0.00000000s, and total CPU time : 4min34.845s ########## END ITERATION NO. 8 ########## Sun Jun 26 22:06:41 2016 It. 8 -28650.64634710 -2.11D-10 -1.02D-06 1.24D-06 DIIS 7 4min34.845s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 22:06:41 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 39.12% 51.25% 0.05% 0.00% 4min 4.504s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648247346092603 number of electrons from numerical integration = 146.0003441921916192 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 0.00000000s, and total CPU time : 4min29.314s ########## END ITERATION NO. 9 ########## Sun Jun 26 22:07:03 2016 It. 9 -28650.64634710 9.82D-11 5.40D-07 9.81D-07 DIIS 8 4min29.314s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 22:07:03 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.70% 50.57% 0.06% 0.00% 3min58.840s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648247082112903 number of electrons from numerical integration = 146.0003441921942340 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01999 E_HOMO...E_LUMO, symmetry 2: 265 -0.36228 266 -0.26458 >>> Total wall time: 0.00000000s, and total CPU time : 4min23.147s ########## END ITERATION NO. 10 ########## Sun Jun 26 22:07:26 2016 It. 10 -28650.64634710 -5.09D-11 -3.54D-07 4.12D-07 DIIS 9 4min23.147s LL Sun Jun 26 ########## START ITERATION NO. 11 ########## Sun Jun 26 22:07:26 2016 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.85% 49.12% 0.08% 0.00% 3min48.231s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648244503441902 number of electrons from numerical integration = 146.0003441921871001 time spent in DFT integration = 13.98 seconds number of processors = 1 >>> Total wall time: 4min16.000s, and total CPU time : 4min13.228s ########## END ITERATION NO. 11 ########## Sun Jun 26 22:07:47 2016 It. 11 -28650.64634710 1.49D-10 -1.58D-07 4.51D-08 DIIS 9 4min13.228s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64584367 2.87D+04 0.00D+00 4.01D-03 6min 1.495s LL Sun Jun 26 It. 2 -28650.64634679 5.03D-04 -4.86D-04 1.35D-03 5min54.791s LL Sun Jun 26 It. 3 -28650.64633851 -8.28D-06 3.91D-03 7.73D-03 DIIS 2 5min24.022s LL Sun Jun 26 It. 4 -28650.64634680 8.29D-06 -3.76D-03 1.34D-03 DIIS 3 5min24.661s LL Sun Jun 26 It. 5 -28650.64634710 2.95D-07 4.43D-04 2.06D-04 DIIS 4 5min16.120s LL Sun Jun 26 It. 6 -28650.64634710 5.91D-09 -6.34D-05 5.80D-05 DIIS 5 5min 8.422s LL Sun Jun 26 It. 7 -28650.64634710 5.64D-10 -2.44D-05 4.65D-06 DIIS 6 4min56.365s LL Sun Jun 26 It. 8 -28650.64634710 -2.11D-10 -1.02D-06 1.24D-06 DIIS 7 4min34.845s LL Sun Jun 26 It. 9 -28650.64634710 9.82D-11 5.40D-07 9.81D-07 DIIS 8 4min29.314s LL Sun Jun 26 It. 10 -28650.64634710 -5.09D-11 -3.54D-07 4.12D-07 DIIS 9 4min23.147s LL Sun Jun 26 It. 11 -28650.64634710 1.49D-10 -1.58D-07 4.51D-08 DIIS 9 4min13.228s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 11 iterations. * Average elapsed time per iteration: LL : 34.90909091s TOTAL ENERGY ------------ Electronic energy : -30179.793076812530 Other contributions to the total energy Nuclear repulsion energy : 1529.146729709093 Sum of all contributions to the energy Total energy : -28650.646347103437 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.293970192 ( 2) -792.593379523 ( 2) -200.324181080 ( 2) -134.949054042 ( 2) -134.949052321 ( 2) -128.439581109 ( 2) -128.438543609 ( 2) -128.438541412 ( 2) -51.207001729 ( 2) -27.786704642 ( 2) -27.786700624 ( 2) -26.250030682 ( 2) -26.247091983 ( 2) -26.247087119 ( 2) -24.342513635 ( 2) -24.342508950 ( 2) -24.342397139 ( 2) -11.533543092 ( 2) -3.990971311 ( 2) -3.990967809 ( 2) -3.695215058 ( 2) -3.694009850 ( 2) -3.694005004 ( 2) -1.877361307 ( 2) -1.121740578 ( 2) -1.121636424 ( 2) -1.104254188 ( 2) -0.477294220 ( 2) -0.477196370 ( 2) -0.456831497 ( 2) -0.456775076 ( 2) -0.454358425 ( 2) -0.433038043 ( 2) -0.397046994 ( 2) -0.396000329 ( 2) -0.395961133 ( 2) * Virtual eigenvalues, f = 0.0000 -0.019990295 ( 2) -0.014681476 ( 2) -0.014658213 ( 2) 0.003293783 ( 2) 0.121362618 ( 2) 0.121363900 ( 2) 0.129521180 ( 2) 0.129533329 ( 2) 0.130638664 ( 2) 0.131518579 ( 2) 0.275641268 ( 2) 0.275798909 ( 2) 0.470908539 ( 2) 0.578237202 ( 2) 0.578239511 ( 2) 0.603994181 ( 2) 0.604307492 ( 2) 0.604318830 ( 2) 0.654095802 ( 2) 0.654126305 ( 2) 0.656772405 ( 2) 0.802607680 ( 2) 0.802611469 ( 2) 0.816736343 ( 2) 0.820833915 ( 2) 0.820867299 ( 2) 0.827478304 ( 2) 0.977312778 ( 2) 0.977349039 ( 2) 0.991642303 ( 2) 1.040092395 ( 2) 1.040245455 ( 2) 1.040309787 ( 2) 1.258593758 ( 2) 1.258719728 ( 2) 1.326440387 ( 2) 1.673514771 ( 2) 1.819028598 ( 2) 1.819279041 ( 2) 2.831367615 ( 2) 2.831377238 ( 2) 2.834126027 ( 2) 2.930403301 ( 2) 2.931811546 ( 2) 2.931814824 ( 2) 2.969749756 ( 2) 3.184940298 ( 2) 3.184973641 ( 2) 3.297461850 ( 2) 3.297514809 ( 2) 3.303193018 ( 2) 3.304750404 ( 2) 3.304796025 ( 2) 3.317126329 ( 2) 3.317325416 ( 2) 3.317335871 ( 2) 3.351427243 ( 2) 3.399536135 ( 2) 3.399710887 ( 2) 3.459182157 ( 2) 3.459384610 ( 4) 3.586244740 ( 2) 3.666234269 ( 2) 3.666247484 ( 2) 3.666295647 ( 2) 3.728484760 ( 2) 3.728511442 ( 2) 3.764527255 ( 2) 3.832376698 ( 2) 3.887221422 ( 2) 3.887701359 ( 2) 4.121559821 ( 2) 4.121734319 ( 2) 4.121915374 ( 2) 4.720854148 ( 2) 4.721567295 ( 2) 5.878818708 ( 2) 5.879082350 ( 2) 6.160203839 ( 2) 7.895139816 ( 2) 10.829411932 ( 2) 10.829422103 ( 2) 10.835782136 ( 2) 10.917577647 ( 2) 10.923530225 ( 2) 10.923534295 ( 2) 11.051051316 ( 2) 11.352825643 ( 2) 11.353030265 ( 2) 12.953786877 ( 2) 12.953831015 ( 2) 13.365434310 ( 2) 13.588762441 ( 2) 13.588892712 ( 2) 27.047653078 ( 2) 27.047849051 ( 2) 27.314319086 ( 2) 36.934956575 ( 2) 38.864159419 ( 2) 38.864203603 ( 2) 40.120158173 ( 2) 40.267607604 ( 2) 40.267684194 ( 2) 41.341812070 ( 2) 41.341837317 ( 2) 41.374588983 ( 2) 41.392083914 ( 2) 41.427419583 ( 2) 41.427432591 ( 2) 41.526718355 ( 2) 41.746910512 ( 2) 41.747028041 ( 2) 105.326550738 ( 2) 105.326579391 ( 2) 108.590840841 ( 2) 108.590847184 ( 2) 108.593476906 ( 2) 109.026608921 ( 2) 109.026826241 ( 2) 109.137499610 ( 2) 141.247036341 ( 2) 190.766999337 ( 2) 190.776390455 ( 2) 190.776417170 ( 2) 191.269325337 ( 2) 191.301833194 ( 2) 191.301869592 ( 2) 191.359808468 ( 2) 191.471142221 ( 2) 191.471190109 ( 2) 263.931609633 ( 2) 263.931636611 ( 2) 271.787986891 ( 2) 271.871069780 ( 2) 271.871104971 ( 2) 395.510409280 ( 2) 395.510534660 ( 2) 395.706879662 ( 2) 451.098056086 ( 2) 624.946443538 ( 2) 624.946464034 ( 2) 643.853256518 ( 2) 643.917664186 ( 2) 643.917690507 ( 2) 1245.202976585 ( 2) 1429.714306122 ( 4) 1442.387168313 ( 4) 1442.551705727 ( 2) 1477.149128534 ( 2) 1477.198235377 ( 4) 3053.274237101 ( 2) 3214.908454500 ( 4) 3339.941280592 ( 2) 3339.975989967 ( 4) 5588.580623062 ( 4) 5588.699262918 ( 2) 6722.651000110 ( 2) 7187.985330881 ( 4) 7531.167818324 ( 2) 7531.189598831 ( 4) 13398.560689519 ( 2) 16236.827164764 ( 4) 17223.643491705 ( 6) 23503.370521012 ( 4) 23503.426167284 ( 2) 24635.942407283 ( 2) 39128.990336744 ( 4) 42422.083000076 ( 6) 42755.397257747 ( 2) 71494.876255350 ( 2) 117125.008501178 ( 2) 190541.642796836 ( 2) 311475.457043441 ( 2) 518823.472440519 ( 2) 898377.961447455 ( 2) 1699492.870255208 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.456025986 ( 2) -625.081742642 ( 4) -187.480179372 ( 2) -155.362539401 ( 2) -155.362536988 ( 2) -45.411688961 ( 2) -37.037371487 ( 2) -37.037367401 ( 2) -24.342511610 ( 4) -24.342397592 ( 2) -14.093572538 ( 2) -14.090775211 ( 2) -14.090770315 ( 2) -13.696855161 ( 2) -13.694317030 ( 2) -13.694315743 ( 2) -13.692751508 ( 2) -9.282864102 ( 2) -7.295986964 ( 2) -7.295985338 ( 2) -1.275389516 ( 2) -1.161653767 ( 2) -1.161519468 ( 2) -1.039689779 ( 2) -0.826083283 ( 2) -0.826073734 ( 2) -0.443518723 ( 2) -0.442630208 ( 2) -0.442614513 ( 2) -0.426437888 ( 2) -0.426398597 ( 2) -0.426249721 ( 2) -0.402944003 ( 2) -0.362283168 ( 2) -0.362280905 ( 2) * Virtual eigenvalues, f = 0.0000 -0.264576607 ( 2) -0.232113143 ( 2) -0.232101483 ( 2) -0.225817776 ( 2) -0.181130166 ( 2) -0.181095863 ( 2) -0.177979347 ( 2) 0.017013975 ( 2) 0.018783996 ( 2) 0.018789042 ( 2) 0.145903653 ( 2) 0.151910502 ( 2) 0.151913649 ( 2) 0.160102300 ( 2) 0.179720859 ( 2) 0.179723047 ( 2) 0.179785420 ( 2) 0.199937667 ( 2) 0.208833000 ( 2) 0.208847349 ( 2) 0.381832470 ( 2) 0.441093527 ( 2) 0.441406285 ( 2) 0.441429329 ( 2) 0.464120286 ( 2) 0.484752784 ( 2) 0.484777428 ( 2) 0.649598200 ( 2) 0.658349253 ( 2) 0.658363125 ( 2) 0.774259644 ( 2) 0.774260974 ( 2) 0.774470327 ( 2) 0.809411505 ( 2) 0.813400235 ( 2) 0.813408288 ( 2) 0.916709507 ( 2) 0.925782477 ( 2) 0.928439696 ( 2) 0.928452034 ( 2) 0.963846728 ( 2) 0.992173067 ( 2) 0.992218573 ( 2) 1.232518969 ( 2) 1.310360009 ( 2) 1.310560503 ( 2) 1.472244781 ( 2) 1.574719784 ( 2) 1.574801015 ( 2) 2.770190910 ( 2) 2.770325035 ( 2) 2.771347099 ( 2) 2.841413224 ( 2) 2.851122917 ( 2) 2.851153336 ( 2) 2.942861960 ( 2) 3.051233541 ( 2) 3.051257903 ( 2) 3.051626800 ( 2) 3.085090266 ( 2) 3.090546225 ( 2) 3.090593433 ( 2) 3.152509025 ( 2) 3.152569878 ( 2) 3.158201448 ( 2) 3.351319720 ( 2) 3.351408782 ( 2) 3.399271963 ( 2) 3.399374582 ( 2) 3.399499217 ( 2) 3.444938751 ( 2) 3.668895231 ( 2) 3.669067045 ( 2) 3.672156790 ( 2) 3.688703576 ( 2) 3.689720639 ( 2) 3.689747976 ( 2) 3.954928546 ( 2) 4.034480379 ( 2) 4.034646132 ( 2) 5.930710154 ( 2) 5.947015773 ( 2) 5.947137692 ( 2) 6.037449042 ( 2) 7.304219603 ( 2) 7.304390122 ( 2) 10.330491170 ( 2) 10.364384396 ( 2) 10.364411566 ( 2) 10.473364810 ( 2) 10.496955413 ( 2) 10.496992700 ( 2) 10.508871277 ( 2) 10.928382939 ( 2) 10.928399229 ( 2) 10.934626704 ( 2) 10.936664793 ( 2) 10.938772385 ( 2) 10.938820286 ( 2) 11.178810662 ( 2) 11.178960335 ( 2) 11.181097676 ( 2) 25.147464846 ( 2) 27.138111222 ( 2) 27.138128639 ( 2) 27.138283920 ( 2) 30.188978111 ( 2) 30.189172747 ( 2) 32.883017820 ( 2) 32.926734454 ( 2) 32.926738353 ( 2) 33.286387481 ( 2) 33.319544269 ( 2) 33.319551080 ( 2) 33.352659463 ( 2) 41.394774981 ( 2) 41.394779672 ( 2) 41.407137688 ( 2) 41.439346315 ( 2) 41.439385283 ( 2) 41.446490280 ( 2) 41.576285024 ( 2) 41.595961151 ( 2) 41.595994095 ( 2) 89.395043845 ( 2) 92.518493805 ( 2) 92.549309464 ( 2) 92.549311401 ( 2) 93.602991821 ( 2) 93.625187411 ( 2) 93.625192073 ( 2) 93.651307688 ( 2) 104.864549901 ( 2) 104.864719441 ( 2) 108.990744735 ( 2) 108.990748335 ( 2) 108.990897707 ( 2) 190.769130392 ( 2) 190.769148868 ( 2) 190.809148823 ( 2) 191.314343745 ( 2) 191.314394379 ( 2) 191.320606791 ( 2) 191.362927561 ( 2) 191.409205579 ( 2) 191.409213490 ( 2) 246.082259966 ( 2) 246.103803800 ( 2) 246.103805197 ( 2) 249.267315503 ( 2) 249.282565507 ( 2) 249.282569612 ( 2) 249.299802049 ( 2) 274.035477958 ( 2) 316.403364267 ( 2) 316.403505942 ( 2) 395.581499599 ( 4) 395.581642774 ( 2) 663.002348724 ( 2) 663.016112029 ( 4) 673.926251080 ( 2) 673.935901073 ( 2) 673.935903780 ( 2) 673.947007899 ( 2) 757.153289295 ( 2) 865.173126083 ( 2) 865.173239349 ( 2) 1442.447024821 ( 6) 1918.701307277 ( 2) 1986.758194052 ( 2) 1986.765167995 ( 4) 2039.950659591 ( 2) 2039.955463566 ( 4) 2039.961168005 ( 2) 2179.364168202 ( 4) 4483.653823381 ( 2) 5089.194340971 ( 4) 5588.624029150 ( 6) 9730.017524036 ( 2) 11078.320478755 ( 4) 19819.355068120 ( 2) 22669.834958287 ( 4) 23503.390878698 ( 6) 38524.189720884 ( 2) 44278.229749181 ( 4) 72926.093496671 ( 2) 84203.505265524 ( 4) 137309.804340966 ( 2) 159111.197205157 ( 4) 262869.956040607 ( 2) 304712.320854451 ( 4) 526740.181880218 ( 2) 604653.480296101 ( 4) 1158296.005845137 ( 2) 1289864.191280260 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26457661 au (symmetry E1u) - E(HOMO) : -0.36228090 au (symmetry E1u) ------------------------------------------ gap : 0.09770430 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7775625417085821 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7775625417085821 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7768554349273957 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.337564848912 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7775625417 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7775625417 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7775625417 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7775625417 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7768554349 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7768554349 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9990000000 0.0000000000 0.0000000000 F -1.9990000000 0.0000000000 0.0000000000 F 0.0000000000 1.9990000000 0.0000000000 F 0.0000000000 -1.9990000000 0.0000000000 F 0.0000000000 0.0000000000 1.9986258152 F 0.0000000000 0.0000000000 -1.9986258152 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.999000 0.000000 F 2 1.999000 3.998000 0.000000 F 1 1.999000 2.827013 2.827013 0.000000 F 2 1.999000 2.827013 2.827013 3.998000 0.000000 F 1 1.998626 2.826748 2.826748 2.826748 2.826748 0.000000 F 2 1.998626 2.826748 2.826748 2.826748 2.826748 3.997252 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.998626 bond distance: F 2 U 1.998626 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.337564848912 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.337564848912 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7775625417 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7775625417 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7775625417 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7775625417 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7768554349 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7768554349 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9990000000 0.0000000000 0.0000000000 F -1.9990000000 0.0000000000 0.0000000000 F 0.0000000000 1.9990000000 0.0000000000 F 0.0000000000 -1.9990000000 0.0000000000 F 0.0000000000 0.0000000000 1.9986258152 F 0.0000000000 0.0000000000 -1.9986258152 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.999000 0.000000 F 2 1.999000 3.998000 0.000000 F 1 1.999000 2.827013 2.827013 0.000000 F 2 1.999000 2.827013 2.827013 3.998000 0.000000 F 1 1.998626 2.826748 2.826748 2.826748 2.826748 0.000000 F 2 1.998626 2.826748 2.826748 2.826748 2.826748 3.997252 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.998626 bond distance: F 2 U 1.998626 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.337564848912 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.21 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 28.99 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.59 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 22:07:54 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6463471032876 * Heading : atomic start for UF6 Sun Jun 26 22:07:26 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.48% 39.34% 0.01% 0.00% 5min30.260s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654805900828705 number of electrons from numerical integration = 146.0007809067992923 time spent in DFT integration = 13.72 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39586 37 -0.01990 E_HOMO...E_LUMO, symmetry 2: 265 -0.36211 266 -0.26443 It. 1 -28650.64681613 2.87D+04 0.00D+00 4.92D-03 6min 1.307s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 22:08:25 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.47% 39.34% 0.01% 0.00% 5min29.088s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0655655271430078 number of electrons from numerical integration = 146.0003438684910293 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39587 37 -0.01996 E_HOMO...E_LUMO, symmetry 2: 265 -0.36215 266 -0.26419 >>> Total wall time: 0.00000000s, and total CPU time : 5min56.416s ########## END ITERATION NO. 2 ########## Sun Jun 26 22:08:55 2016 It. 2 -28650.64631125 -5.05D-04 -6.99D-04 1.98D-03 5min56.416s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 22:08:55 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.27% 47.73% 0.01% 0.00% 4min59.916s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0648317388753412 number of electrons from numerical integration = 146.0003440210492442 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.01998 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26457 >>> Total wall time: 0.00000000s, and total CPU time : 5min25.815s ########## END ITERATION NO. 3 ########## Sun Jun 26 22:09:22 2016 It. 3 -28650.64629861 -1.26D-05 -3.89D-03 9.33D-03 DIIS 2 5min25.815s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 22:09:22 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.34% 48.08% 0.01% 0.00% 4min59.203s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0656082389123185 number of electrons from numerical integration = 146.0003438684457251 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26447 >>> Total wall time: 2min 8.000s, and total CPU time : 5min25.188s ########## END ITERATION NO. 4 ########## Sun Jun 26 22:09:50 2016 It. 4 -28650.64631097 1.24D-05 4.37D-03 2.59D-03 DIIS 3 5min25.188s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 22:09:50 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.71% 49.43% 0.01% 0.00% 4min53.902s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654223550293409 number of electrons from numerical integration = 146.0003439068086095 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26448 >>> Total wall time: 0.00000000s, and total CPU time : 5min20.125s ########## END ITERATION NO. 5 ########## Sun Jun 26 22:10:17 2016 It. 5 -28650.64631199 1.02D-06 -1.12D-03 3.62D-04 DIIS 4 5min20.125s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 22:10:17 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 27.86% 50.90% 0.01% 0.00% 4min45.031s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654611687184570 number of electrons from numerical integration = 146.0003439017198730 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26448 >>> Total wall time: 0.00000000s, and total CPU time : 5min11.138s ########## END ITERATION NO. 6 ########## Sun Jun 26 22:10:43 2016 It. 6 -28650.64631202 2.21D-08 1.05D-04 7.59D-05 DIIS 5 5min11.138s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 22:10:43 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.14% 51.86% 0.02% 0.00% 4min33.197s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654560809310851 number of electrons from numerical integration = 146.0003439003893675 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26448 >>> Total wall time: 0.00000000s, and total CPU time : 4min59.186s ########## END ITERATION NO. 7 ########## Sun Jun 26 22:11:08 2016 It. 7 -28650.64631202 9.24D-10 2.49D-05 5.71D-06 DIIS 6 4min59.186s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 22:11:08 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.83% 51.69% 0.04% 0.00% 4min12.381s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654598827079553 number of electrons from numerical integration = 146.0003439006105737 time spent in DFT integration = 13.78 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26448 >>> Total wall time: 0.00000000s, and total CPU time : 4min38.018s ########## END ITERATION NO. 8 ########## Sun Jun 26 22:11:31 2016 It. 8 -28650.64631202 2.15D-10 -1.65D-06 1.79D-06 DIIS 7 4min38.018s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 22:11:31 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 39.81% 51.05% 0.06% 0.00% 4min 2.492s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654581011594928 number of electrons from numerical integration = 146.0003439005230916 time spent in DFT integration = 13.71 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.01997 E_HOMO...E_LUMO, symmetry 2: 265 -0.36222 266 -0.26448 >>> Total wall time: 0.00000000s, and total CPU time : 4min28.049s ########## END ITERATION NO. 9 ########## Sun Jun 26 22:11:54 2016 It. 9 -28650.64631202 -5.53D-10 -4.25D-07 4.88D-07 DIIS 8 4min28.049s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 22:11:54 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.25% 49.35% 0.07% 0.00% 3min50.762s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654586419359475 number of electrons from numerical integration = 146.0003439005353698 time spent in DFT integration = 13.66 seconds number of processors = 1 >>> Total wall time: 2min 8.000s, and total CPU time : 4min14.213s ########## END ITERATION NO. 10 ########## Sun Jun 26 22:12:15 2016 It. 10 -28650.64631202 -1.13D-10 2.76D-07 8.42D-08 DIIS 8 4min14.213s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64681613 2.87D+04 0.00D+00 4.92D-03 6min 1.307s LL Sun Jun 26 It. 2 -28650.64631125 -5.05D-04 -6.99D-04 1.98D-03 5min56.416s LL Sun Jun 26 It. 3 -28650.64629861 -1.26D-05 -3.89D-03 9.33D-03 DIIS 2 5min25.815s LL Sun Jun 26 It. 4 -28650.64631097 1.24D-05 4.37D-03 2.59D-03 DIIS 3 5min25.188s LL Sun Jun 26 It. 5 -28650.64631199 1.02D-06 -1.12D-03 3.62D-04 DIIS 4 5min20.125s LL Sun Jun 26 It. 6 -28650.64631202 2.21D-08 1.05D-04 7.59D-05 DIIS 5 5min11.138s LL Sun Jun 26 It. 7 -28650.64631202 9.24D-10 2.49D-05 5.71D-06 DIIS 6 4min59.186s LL Sun Jun 26 It. 8 -28650.64631202 2.15D-10 -1.65D-06 1.79D-06 DIIS 7 4min38.018s LL Sun Jun 26 It. 9 -28650.64631202 -5.53D-10 -4.25D-07 4.88D-07 DIIS 8 4min28.049s LL Sun Jun 26 It. 10 -28650.64631202 -1.13D-10 2.76D-07 8.42D-08 DIIS 8 4min14.213s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30179.983876866034 Other contributions to the total energy Nuclear repulsion energy : 1529.337564848912 Sum of all contributions to the energy Total energy : -28650.646312017121 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.293844538 ( 2) -792.593255953 ( 2) -200.324060344 ( 2) -134.948933052 ( 2) -134.948931329 ( 2) -128.439460421 ( 2) -128.438422627 ( 2) -128.438420428 ( 2) -51.206882592 ( 2) -27.786585815 ( 2) -27.786581792 ( 2) -26.249912577 ( 2) -26.246972949 ( 2) -26.246968080 ( 2) -24.342536629 ( 2) -24.342424655 ( 2) -24.342420152 ( 2) -11.533428343 ( 2) -3.990860364 ( 2) -3.990856858 ( 2) -3.695103790 ( 2) -3.693900106 ( 2) -3.693895251 ( 2) -1.877289597 ( 2) -1.121766768 ( 2) -1.121662104 ( 2) -1.104251060 ( 2) -0.477314033 ( 2) -0.477215994 ( 2) -0.456866236 ( 2) -0.456810830 ( 2) -0.454393120 ( 2) -0.433019377 ( 2) -0.397049020 ( 2) -0.396003002 ( 2) -0.395962561 ( 2) * Virtual eigenvalues, f = 0.0000 -0.019970377 ( 2) -0.014560822 ( 2) -0.014537508 ( 2) 0.003413007 ( 2) 0.121384294 ( 2) 0.121385421 ( 2) 0.129520755 ( 2) 0.129532851 ( 2) 0.130670253 ( 2) 0.131518463 ( 2) 0.275867361 ( 2) 0.276025155 ( 2) 0.470916801 ( 2) 0.578264087 ( 2) 0.578266394 ( 2) 0.604013023 ( 2) 0.604325984 ( 2) 0.604337783 ( 2) 0.654076561 ( 2) 0.654106721 ( 2) 0.656751589 ( 2) 0.802607323 ( 2) 0.802611316 ( 2) 0.816754368 ( 2) 0.820805148 ( 2) 0.820838998 ( 2) 0.827357492 ( 2) 0.977428704 ( 2) 0.977465009 ( 2) 0.991763228 ( 2) 1.040276572 ( 2) 1.040442711 ( 2) 1.040489143 ( 2) 1.258736579 ( 2) 1.258862478 ( 2) 1.326604886 ( 2) 1.673797190 ( 2) 1.819324003 ( 2) 1.819574059 ( 2) 2.831413012 ( 2) 2.831422592 ( 2) 2.834174107 ( 2) 2.930476855 ( 2) 2.931885155 ( 2) 2.931888399 ( 2) 2.969708071 ( 2) 3.185023133 ( 2) 3.185055895 ( 2) 3.297580351 ( 2) 3.297633471 ( 2) 3.303253610 ( 2) 3.304834178 ( 2) 3.304879554 ( 2) 3.317255307 ( 2) 3.317454649 ( 2) 3.317464617 ( 2) 3.351414436 ( 2) 3.399341203 ( 2) 3.399516857 ( 2) 3.459263440 ( 2) 3.459467294 ( 4) 3.586530089 ( 2) 3.666343425 ( 2) 3.666354213 ( 2) 3.666402969 ( 2) 3.728648472 ( 2) 3.728674474 ( 2) 3.764429118 ( 2) 3.832531288 ( 2) 3.887058043 ( 2) 3.887531240 ( 2) 4.121915222 ( 2) 4.122166699 ( 2) 4.122258680 ( 2) 4.721695397 ( 2) 4.722408314 ( 2) 5.879162015 ( 2) 5.879425929 ( 2) 6.160348789 ( 2) 7.895913518 ( 2) 10.829474237 ( 2) 10.829484381 ( 2) 10.835844793 ( 2) 10.917667139 ( 2) 10.923619781 ( 2) 10.923623827 ( 2) 11.051087212 ( 2) 11.353125875 ( 2) 11.353330213 ( 2) 12.953957589 ( 2) 12.954001821 ( 2) 13.365583726 ( 2) 13.589005545 ( 2) 13.589136208 ( 2) 27.047936161 ( 2) 27.048132318 ( 2) 27.314544730 ( 2) 36.935603079 ( 2) 38.864327060 ( 2) 38.864371388 ( 2) 40.120300762 ( 2) 40.267801289 ( 2) 40.267878164 ( 2) 41.341866589 ( 2) 41.341891855 ( 2) 41.374643046 ( 2) 41.392160218 ( 2) 41.427497059 ( 2) 41.427510080 ( 2) 41.526745126 ( 2) 41.747123494 ( 2) 41.747240727 ( 2) 105.326702112 ( 2) 105.326730903 ( 2) 108.590947136 ( 2) 108.590953102 ( 2) 108.593619356 ( 2) 109.026922876 ( 2) 109.027139982 ( 2) 109.137714726 ( 2) 141.247612973 ( 2) 190.767052128 ( 2) 190.776456229 ( 2) 190.776482782 ( 2) 191.269364490 ( 2) 191.301890266 ( 2) 191.301926634 ( 2) 191.359846670 ( 2) 191.471284270 ( 2) 191.471332057 ( 2) 263.931759437 ( 2) 263.931786523 ( 2) 271.788125888 ( 2) 271.871225247 ( 2) 271.871260597 ( 2) 395.510624596 ( 2) 395.510750102 ( 2) 395.707072369 ( 2) 451.098576046 ( 2) 624.946587855 ( 2) 624.946608437 ( 2) 643.853392726 ( 2) 643.917812521 ( 2) 643.917838965 ( 2) 1245.203439308 ( 2) 1429.714445406 ( 4) 1442.387350730 ( 4) 1442.551871227 ( 2) 1477.149262529 ( 2) 1477.198378571 ( 4) 3053.274639046 ( 2) 3214.908590641 ( 4) 3339.941412551 ( 2) 3339.976128096 ( 4) 5588.580757856 ( 4) 5588.699386045 ( 2) 6722.651338358 ( 2) 7187.985463360 ( 4) 7531.167948133 ( 2) 7531.189732484 ( 4) 13398.560968908 ( 2) 16236.827294053 ( 4) 17223.643619597 ( 6) 23503.370591360 ( 4) 23503.426232203 ( 2) 24635.942638804 ( 2) 39128.990464023 ( 4) 42422.083126874 ( 6) 42755.397453879 ( 2) 71494.876426876 ( 2) 117125.008656248 ( 2) 190541.642941158 ( 2) 311475.457180871 ( 2) 518823.472573553 ( 2) 898377.961577668 ( 2) 1699492.870383505 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.455902007 ( 2) -625.081619064 ( 4) -187.480058452 ( 2) -155.362418788 ( 2) -155.362416373 ( 2) -45.411569805 ( 2) -37.037252663 ( 2) -37.037248573 ( 2) -24.342536879 ( 2) -24.342422804 ( 4) -14.093454497 ( 2) -14.090656309 ( 2) -14.090651407 ( 2) -13.696737282 ( 2) -13.694198400 ( 2) -13.694197100 ( 2) -13.692632369 ( 2) -9.282749774 ( 2) -7.295873918 ( 2) -7.295872291 ( 2) -1.275403618 ( 2) -1.161707712 ( 2) -1.161573425 ( 2) -1.039612852 ( 2) -0.825996872 ( 2) -0.825987334 ( 2) -0.443536957 ( 2) -0.442650529 ( 2) -0.442635049 ( 2) -0.426448353 ( 2) -0.426425449 ( 2) -0.426265953 ( 2) -0.402920500 ( 2) -0.362220973 ( 2) -0.362218719 ( 2) * Virtual eigenvalues, f = 0.0000 -0.264479114 ( 2) -0.232000965 ( 2) -0.231989291 ( 2) -0.225712576 ( 2) -0.180987601 ( 2) -0.180953510 ( 2) -0.177846145 ( 2) 0.017020466 ( 2) 0.018789396 ( 2) 0.018794428 ( 2) 0.145931102 ( 2) 0.151928057 ( 2) 0.151931192 ( 2) 0.160113773 ( 2) 0.179725486 ( 2) 0.179727596 ( 2) 0.179790005 ( 2) 0.199946008 ( 2) 0.208840040 ( 2) 0.208854383 ( 2) 0.381843577 ( 2) 0.441135472 ( 2) 0.441448712 ( 2) 0.441470404 ( 2) 0.464172988 ( 2) 0.484797841 ( 2) 0.484822479 ( 2) 0.649605448 ( 2) 0.658357410 ( 2) 0.658371334 ( 2) 0.774283796 ( 2) 0.774285122 ( 2) 0.774493970 ( 2) 0.809449928 ( 2) 0.813433695 ( 2) 0.813441727 ( 2) 0.916734357 ( 2) 0.925849684 ( 2) 0.928507391 ( 2) 0.928519741 ( 2) 0.963878267 ( 2) 0.992187646 ( 2) 0.992233202 ( 2) 1.232910116 ( 2) 1.310652656 ( 2) 1.310853681 ( 2) 1.472234098 ( 2) 1.574856186 ( 2) 1.574937965 ( 2) 2.770219589 ( 2) 2.770388435 ( 2) 2.771383430 ( 2) 2.841600411 ( 2) 2.851313518 ( 2) 2.851343605 ( 2) 2.942915316 ( 2) 3.051270601 ( 2) 3.051294540 ( 2) 3.051663502 ( 2) 3.085073034 ( 2) 3.090536132 ( 2) 3.090582741 ( 2) 3.152627476 ( 2) 3.152687266 ( 2) 3.158303626 ( 2) 3.351306834 ( 2) 3.351395929 ( 2) 3.399238408 ( 2) 3.399399756 ( 2) 3.399458093 ( 2) 3.445013638 ( 2) 3.669119920 ( 2) 3.669280201 ( 2) 3.672402508 ( 2) 3.688807297 ( 2) 3.689824631 ( 2) 3.689853426 ( 2) 3.955263987 ( 2) 4.034764437 ( 2) 4.034931882 ( 2) 5.930719485 ( 2) 5.947022997 ( 2) 5.947144130 ( 2) 6.037681707 ( 2) 7.304499855 ( 2) 7.304669889 ( 2) 10.330597761 ( 2) 10.364473538 ( 2) 10.364500504 ( 2) 10.473472373 ( 2) 10.497046770 ( 2) 10.497083829 ( 2) 10.508948245 ( 2) 10.928445043 ( 2) 10.928461622 ( 2) 10.934679732 ( 2) 10.936722850 ( 2) 10.938832799 ( 2) 10.938880348 ( 2) 11.179051211 ( 2) 11.179190345 ( 2) 11.181347628 ( 2) 25.147774371 ( 2) 27.138077833 ( 2) 27.138231900 ( 2) 27.138251384 ( 2) 30.189289318 ( 2) 30.189483784 ( 2) 32.883133398 ( 2) 32.926846571 ( 2) 32.926850411 ( 2) 33.286503210 ( 2) 33.319657421 ( 2) 33.319664136 ( 2) 33.352771312 ( 2) 41.394851802 ( 2) 41.394856712 ( 2) 41.407202933 ( 2) 41.439413663 ( 2) 41.439452765 ( 2) 41.446549357 ( 2) 41.576434762 ( 2) 41.596090373 ( 2) 41.596123365 ( 2) 89.395336256 ( 2) 92.518612761 ( 2) 92.549428188 ( 2) 92.549430166 ( 2) 93.603110687 ( 2) 93.625306444 ( 2) 93.625311063 ( 2) 93.651424801 ( 2) 104.864837751 ( 2) 104.865007168 ( 2) 108.990712449 ( 2) 108.990861818 ( 2) 108.990865506 ( 2) 190.769202154 ( 2) 190.769220663 ( 2) 190.809200350 ( 2) 191.314396981 ( 2) 191.314447919 ( 2) 191.320654253 ( 2) 191.363037083 ( 2) 191.409288848 ( 2) 191.409296783 ( 2) 246.082380504 ( 2) 246.103923608 ( 2) 246.103925032 ( 2) 249.267435914 ( 2) 249.282685828 ( 2) 249.282689904 ( 2) 249.299921310 ( 2) 274.035743064 ( 2) 316.403625973 ( 2) 316.403767554 ( 2) 395.581469495 ( 2) 395.581612633 ( 4) 663.002470667 ( 2) 663.016233268 ( 4) 673.926372942 ( 2) 673.936022751 ( 2) 673.936025454 ( 2) 673.947128629 ( 2) 757.153528043 ( 2) 865.173361735 ( 2) 865.173474924 ( 2) 1442.446996472 ( 6) 1918.701520989 ( 2) 1986.758317611 ( 2) 1986.765291059 ( 4) 2039.950783138 ( 2) 2039.955586904 ( 4) 2039.961290748 ( 2) 2179.364379304 ( 4) 4483.654013742 ( 2) 5089.194528934 ( 4) 5588.624002361 ( 6) 9730.017693508 ( 2) 11078.320645838 ( 4) 19819.355220817 ( 2) 22669.835108828 ( 4) 23503.390853990 ( 6) 38524.189861920 ( 2) 44278.229888602 ( 4) 72926.093630652 ( 2) 84203.505398498 ( 4) 137309.804471146 ( 2) 159111.197334800 ( 4) 262869.956168913 ( 2) 304712.320982508 ( 4) 526740.182007625 ( 2) 604653.480423413 ( 4) 1158296.005971986 ( 2) 1289864.191407062 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26447911 au (symmetry E1u) - E(HOMO) : -0.36221872 au (symmetry E1u) ------------------------------------------ gap : 0.09773961 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7775625417085821 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7775625417085821 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7775625417085821 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.242131011943 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7775625417 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7775625417 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7775625417 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7775625417 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7775625417 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7775625417 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9990000000 0.0000000000 0.0000000000 F -1.9990000000 0.0000000000 0.0000000000 F 0.0000000000 1.9990000000 0.0000000000 F 0.0000000000 -1.9990000000 0.0000000000 F 0.0000000000 0.0000000000 1.9990000000 F 0.0000000000 0.0000000000 -1.9990000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.999000 0.000000 F 2 1.999000 3.998000 0.000000 F 1 1.999000 2.827013 2.827013 0.000000 F 2 1.999000 2.827013 2.827013 3.998000 0.000000 F 1 1.999000 2.827013 2.827013 2.827013 2.827013 0.000000 F 2 1.999000 2.827013 2.827013 2.827013 2.827013 3.998000 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.242131011943 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.242131011943 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7775625417 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7775625417 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7775625417 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7775625417 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7775625417 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7775625417 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9990000000 0.0000000000 0.0000000000 F -1.9990000000 0.0000000000 0.0000000000 F 0.0000000000 1.9990000000 0.0000000000 F 0.0000000000 -1.9990000000 0.0000000000 F 0.0000000000 0.0000000000 1.9990000000 F 0.0000000000 0.0000000000 -1.9990000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.999000 0.000000 F 2 1.999000 3.998000 0.000000 F 1 1.999000 2.827013 2.827013 0.000000 F 2 1.999000 2.827013 2.827013 3.998000 0.000000 F 1 1.999000 2.827013 2.827013 2.827013 2.827013 0.000000 F 2 1.999000 2.827013 2.827013 2.827013 2.827013 3.998000 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.242131011943 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.21 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.23 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.87 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 22:12:22 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6463120172339 * Heading : atomic start for UF6 Sun Jun 26 22:11:54 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.48% 39.34% 0.01% 0.00% 5min29.535s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0651305182476563 number of electrons from numerical integration = 146.0001254846256700 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39601 37 -0.02002 E_HOMO...E_LUMO, symmetry 2: 265 -0.36229 266 -0.26455 It. 1 -28650.64607784 2.87D+04 0.00D+00 2.46D-03 5min59.560s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 22:12:53 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.48% 39.34% 0.01% 0.00% 5min29.596s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0650878955570988 number of electrons from numerical integration = 146.0003440701379702 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.01998 E_HOMO...E_LUMO, symmetry 2: 265 -0.36223 266 -0.26467 >>> Total wall time: 0.00000000s, and total CPU time : 5min56.218s ########## END ITERATION NO. 2 ########## Sun Jun 26 22:13:23 2016 It. 2 -28650.64632950 2.52D-04 3.49D-04 9.92D-04 5min56.218s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 22:13:23 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.12% 48.42% 0.01% 0.00% 4min56.412s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0654589491097113 number of electrons from numerical integration = 146.0003439936809855 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39597 37 -0.01998 E_HOMO...E_LUMO, symmetry 2: 265 -0.36224 266 -0.26448 >>> Total wall time: 0.00000000s, and total CPU time : 5min22.818s ########## END ITERATION NO. 3 ########## Sun Jun 26 22:13:50 2016 It. 3 -28650.64632631 -3.20D-06 1.96D-03 4.69D-03 DIIS 2 5min22.818s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 22:13:50 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.21% 48.77% 0.01% 0.00% 4min56.154s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0650662954195695 number of electrons from numerical integration = 146.0003440701350996 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39598 37 -0.01998 E_HOMO...E_LUMO, symmetry 2: 265 -0.36225 266 -0.26453 >>> Total wall time: 2min 8.000s, and total CPU time : 5min23.230s ########## END ITERATION NO. 4 ########## Sun Jun 26 22:14:17 2016 It. 4 -28650.64632943 3.13D-06 -2.20D-03 1.30D-03 DIIS 3 5min23.230s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 22:14:17 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.57% 50.15% 0.01% 0.00% 4min50.346s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0651593411032536 number of electrons from numerical integration = 146.0003440509342738 time spent in DFT integration = 13.71 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39598 37 -0.01998 E_HOMO...E_LUMO, symmetry 2: 265 -0.36225 266 -0.26453 >>> Total wall time: 0.00000000s, and total CPU time : 5min16.698s ########## END ITERATION NO. 5 ########## Sun Jun 26 22:14:44 2016 It. 5 -28650.64632969 2.56D-07 5.61D-04 1.82D-04 DIIS 4 5min16.698s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 22:14:44 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.92% 51.41% 0.02% 0.00% 4min41.256s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0651404441458681 number of electrons from numerical integration = 146.0003440535078596 time spent in DFT integration = 13.72 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39598 37 -0.01998 E_HOMO...E_LUMO, symmetry 2: 265 -0.36225 266 -0.26453 >>> Total wall time: 0.00000000s, and total CPU time : 5min 6.635s ########## END ITERATION NO. 6 ########## Sun Jun 26 22:15:10 2016 It. 6 -28650.64632969 5.39D-09 -5.26D-05 3.87D-05 DIIS 5 5min 6.635s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 22:15:10 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.47% 52.00% 0.02% 0.00% 4min28.273s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0651425990076859 number of electrons from numerical integration = 146.0003440541727286 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39598 37 -0.01998 E_HOMO...E_LUMO, symmetry 2: 265 -0.36225 266 -0.26453 >>> Total wall time: 0.00000000s, and total CPU time : 4min53.590s ########## END ITERATION NO. 7 ########## Sun Jun 26 22:15:35 2016 It. 7 -28650.64632969 1.82D-10 -1.28D-05 2.77D-06 DIIS 6 4min53.590s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 22:15:35 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 38.53% 51.33% 0.05% 0.00% 4min 6.439s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0651408243520564 number of electrons from numerical integration = 146.0003440540671136 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39598 37 -0.01998 E_HOMO...E_LUMO, symmetry 2: 265 -0.36225 266 -0.26453 >>> Total wall time: 0.00000000s, and total CPU time : 4min30.246s ########## END ITERATION NO. 8 ########## Sun Jun 26 22:15:58 2016 It. 8 -28650.64632969 -2.40D-10 8.19D-07 8.85D-07 DIIS 7 4min30.246s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 22:15:58 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 42.14% 50.02% 0.08% 0.00% 3min54.625s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0651416770033393 number of electrons from numerical integration = 146.0003440541111956 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39598 37 -0.01998 E_HOMO...E_LUMO, symmetry 2: 265 -0.36225 266 -0.26453 >>> Total wall time: 0.00000000s, and total CPU time : 4min19.297s ########## END ITERATION NO. 9 ########## Sun Jun 26 22:16:19 2016 It. 9 -28650.64632969 8.00D-11 2.07D-07 2.42D-07 DIIS 8 4min19.297s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 22:16:19 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 45.61% 48.14% 0.09% 0.00% 3min42.555s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0651414055822670 number of electrons from numerical integration = 146.0003440541037207 time spent in DFT integration = 13.66 seconds number of processors = 1 >>> Total wall time: 2min 8.000s, and total CPU time : 4min 6.155s ########## END ITERATION NO. 10 ########## Sun Jun 26 22:16:40 2016 It. 10 -28650.64632969 1.24D-10 -1.31D-07 4.20D-08 DIIS 8 4min 6.155s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64607784 2.87D+04 0.00D+00 2.46D-03 5min59.560s LL Sun Jun 26 It. 2 -28650.64632950 2.52D-04 3.49D-04 9.92D-04 5min56.218s LL Sun Jun 26 It. 3 -28650.64632631 -3.20D-06 1.96D-03 4.69D-03 DIIS 2 5min22.818s LL Sun Jun 26 It. 4 -28650.64632943 3.13D-06 -2.20D-03 1.30D-03 DIIS 3 5min23.230s LL Sun Jun 26 It. 5 -28650.64632969 2.56D-07 5.61D-04 1.82D-04 DIIS 4 5min16.698s LL Sun Jun 26 It. 6 -28650.64632969 5.39D-09 -5.26D-05 3.87D-05 DIIS 5 5min 6.635s LL Sun Jun 26 It. 7 -28650.64632969 1.82D-10 -1.28D-05 2.77D-06 DIIS 6 4min53.590s LL Sun Jun 26 It. 8 -28650.64632969 -2.40D-10 8.19D-07 8.85D-07 DIIS 7 4min30.246s LL Sun Jun 26 It. 9 -28650.64632969 8.00D-11 2.07D-07 2.42D-07 DIIS 8 4min19.297s LL Sun Jun 26 It. 10 -28650.64632969 1.24D-10 -1.31D-07 4.20D-08 DIIS 8 4min 6.155s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30179.888460705377 Other contributions to the total energy Nuclear repulsion energy : 1529.242131011943 Sum of all contributions to the energy Total energy : -28650.646329693434 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.293907423 ( 2) -792.593317797 ( 2) -200.324120772 ( 2) -134.948992746 ( 4) -128.439520825 ( 2) -128.438482079 ( 4) -51.206942218 ( 2) -27.786643275 ( 4) -26.249971685 ( 2) -26.247030090 ( 4) -24.342471447 ( 2) -24.342464556 ( 4) -11.533485769 ( 2) -3.990914132 ( 4) -3.695159468 ( 2) -3.693952599 ( 4) -1.877325466 ( 2) -1.121701349 ( 4) -1.104252850 ( 2) -0.477255115 ( 4) -0.456820555 ( 4) -0.454376286 ( 2) -0.433028786 ( 2) -0.397047389 ( 2) -0.395982135 ( 4) * Virtual eigenvalues, f = 0.0000 -0.019980331 ( 2) -0.014609520 ( 4) 0.003353359 ( 2) 0.121374097 ( 4) 0.129527051 ( 4) 0.130654429 ( 2) 0.131518485 ( 2) 0.275833124 ( 4) 0.470912654 ( 2) 0.578251798 ( 4) 0.604003830 ( 2) 0.604322426 ( 4) 0.654101439 ( 4) 0.656761823 ( 2) 0.802609511 ( 4) 0.816745359 ( 2) 0.820836436 ( 4) 0.827417677 ( 2) 0.977388921 ( 4) 0.991702749 ( 2) 1.040193435 ( 2) 1.040367181 ( 4) 1.258728154 ( 4) 1.326522560 ( 2) 1.673655964 ( 2) 1.819301521 ( 4) 2.831395109 ( 4) 2.834150041 ( 2) 2.930440090 ( 2) 2.931849986 ( 4) 2.969728987 ( 2) 3.184998391 ( 4) 3.297547586 ( 4) 3.303223541 ( 2) 3.304814787 ( 4) 3.317191033 ( 2) 3.317394939 ( 4) 3.351420873 ( 2) 3.399526455 ( 4) 3.459222793 ( 2) 3.459426188 ( 4) 3.586387420 ( 2) 3.666295822 ( 4) 3.666347943 ( 2) 3.728579836 ( 4) 3.764479896 ( 2) 3.832453914 ( 2) 3.887376242 ( 4) 4.121782066 ( 2) 4.121996456 ( 4) 4.721631324 ( 4) 5.879122176 ( 4) 6.160276267 ( 2) 7.895526378 ( 2) 10.829448153 ( 4) 10.835813447 ( 2) 10.917622402 ( 2) 10.923577035 ( 4) 11.051069299 ( 2) 11.353078057 ( 4) 12.953894254 ( 4) 13.365508960 ( 2) 13.588949086 ( 4) 27.047892600 ( 4) 27.314431875 ( 2) 36.935279449 ( 2) 38.864265277 ( 4) 40.120229405 ( 2) 40.267742688 ( 4) 41.341851959 ( 4) 41.374616018 ( 2) 41.392122069 ( 2) 41.427464829 ( 4) 41.526731777 ( 2) 41.747075758 ( 4) 105.326640692 ( 4) 108.590896938 ( 4) 108.593548055 ( 2) 109.026874540 ( 4) 109.137607046 ( 2) 141.247324290 ( 2) 190.767025846 ( 2) 190.776436612 ( 4) 191.269344944 ( 2) 191.301879908 ( 4) 191.359827590 ( 2) 191.471237183 ( 4) 263.931697962 ( 4) 271.788056323 ( 2) 271.871165048 ( 4) 395.510579623 ( 4) 395.706975999 ( 2) 451.098315723 ( 2) 624.946525882 ( 4) 643.853324556 ( 2) 643.917751452 ( 4) 1245.203207630 ( 2) 1429.714382863 ( 4) 1442.387306071 ( 4) 1442.551788467 ( 2) 1477.149195469 ( 2) 1477.198316666 ( 4) 3053.274437790 ( 2) 3214.908527718 ( 4) 3339.941346511 ( 2) 3339.976065613 ( 4) 5588.580713633 ( 4) 5588.699324480 ( 2) 6722.651168992 ( 2) 7187.985400341 ( 4) 7531.167883170 ( 2) 7531.189669747 ( 4) 13398.560828997 ( 2) 16236.827231016 ( 4) 17223.643555593 ( 6) 23503.370564572 ( 4) 23503.426199735 ( 2) 24635.942522842 ( 2) 39128.990400876 ( 4) 42422.083063417 ( 6) 42755.397355635 ( 2) 71494.876340971 ( 2) 117125.008578606 ( 2) 190541.642868902 ( 2) 311475.457112049 ( 2) 518823.472506911 ( 2) 898377.961512452 ( 2) 1699492.870319232 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.455964055 ( 2) -625.081680858 ( 4) -187.480118972 ( 2) -155.362477947 ( 4) -45.411629440 ( 2) -37.037310088 ( 4) -24.342467210 ( 6) -14.093513574 ( 2) -14.090713368 ( 4) -13.696796278 ( 2) -13.694257123 ( 4) -13.692692001 ( 2) -9.282806989 ( 2) -7.295929677 ( 4) -1.275396490 ( 2) -1.161613605 ( 4) -1.039651345 ( 2) -0.826035315 ( 4) -0.443527700 ( 2) -0.442632416 ( 4) -0.426423601 ( 4) -0.426266083 ( 2) -0.402932340 ( 2) -0.362250976 ( 4) * Virtual eigenvalues, f = 0.0000 -0.264527891 ( 2) -0.232051253 ( 4) -0.225765211 ( 2) -0.181041764 ( 4) -0.177912925 ( 2) 0.017017230 ( 2) 0.018789213 ( 4) 0.145917382 ( 2) 0.151920853 ( 4) 0.160108037 ( 2) 0.179724269 ( 4) 0.179787673 ( 2) 0.199941847 ( 2) 0.208843690 ( 4) 0.381838022 ( 2) 0.441115168 ( 2) 0.441438361 ( 4) 0.464146633 ( 2) 0.484787621 ( 4) 0.649601847 ( 2) 0.658360276 ( 4) 0.774272387 ( 4) 0.774482145 ( 2) 0.809430730 ( 2) 0.813420987 ( 4) 0.916721931 ( 2) 0.925816075 ( 2) 0.928479667 ( 4) 0.963862495 ( 2) 0.992203107 ( 4) 1.232714933 ( 2) 1.310606553 ( 4) 1.472239399 ( 2) 1.574828594 ( 4) 2.770289664 ( 4) 2.771347988 ( 2) 2.841506949 ( 2) 2.851233097 ( 4) 2.942888621 ( 2) 3.051264286 ( 4) 3.051644936 ( 2) 3.085081954 ( 2) 3.090564486 ( 4) 3.152598659 ( 4) 3.158252431 ( 2) 3.351357819 ( 4) 3.399288365 ( 2) 3.399416342 ( 4) 3.444976183 ( 2) 3.669093566 ( 4) 3.672274391 ( 2) 3.688756202 ( 2) 3.689786360 ( 4) 3.955096077 ( 2) 4.034705307 ( 4) 5.930715214 ( 2) 5.947079929 ( 4) 6.037565527 ( 2) 7.304444951 ( 4) 10.330544435 ( 2) 10.364442409 ( 4) 10.473418562 ( 2) 10.497019615 ( 4) 10.508909521 ( 2) 10.928422276 ( 4) 10.934653135 ( 2) 10.936693985 ( 2) 10.938826368 ( 4) 11.179005765 ( 4) 11.181217464 ( 2) 25.147619611 ( 2) 27.138171541 ( 4) 27.138199312 ( 2) 30.189230981 ( 4) 32.883075562 ( 2) 32.926792382 ( 4) 33.286445298 ( 2) 33.319604167 ( 4) 33.352715303 ( 2) 41.394815843 ( 4) 41.407170229 ( 2) 41.439399530 ( 4) 41.446519766 ( 2) 41.576359940 ( 2) 41.596042234 ( 4) 89.395190026 ( 2) 92.518553230 ( 2) 92.549369740 ( 4) 93.603051200 ( 2) 93.625249188 ( 4) 93.651366173 ( 2) 104.864778539 ( 4) 108.990803259 ( 4) 108.990808730 ( 2) 190.769175522 ( 4) 190.809174587 ( 2) 191.314395827 ( 4) 191.320630387 ( 2) 191.362982307 ( 2) 191.409251178 ( 4) 246.082320179 ( 2) 246.103864345 ( 4) 249.267375652 ( 2) 249.282627653 ( 4) 249.299861610 ( 2) 274.035610477 ( 2) 316.403565898 ( 4) 395.581556059 ( 6) 663.002409638 ( 2) 663.016172760 ( 4) 673.926311952 ( 2) 673.935963200 ( 4) 673.947068198 ( 2) 757.153408628 ( 2) 865.173300480 ( 4) 1442.447079046 ( 6) 1918.701414085 ( 2) 1986.758255773 ( 2) 1986.765229614 ( 4) 2039.950721305 ( 2) 2039.955525840 ( 4) 2039.961229313 ( 2) 2179.364317163 ( 4) 4483.653918510 ( 2) 5089.194466325 ( 4) 5588.624080244 ( 6) 9730.017608719 ( 2) 11078.320583004 ( 4) 19819.355144415 ( 2) 22669.835045826 ( 4) 23503.390925488 ( 6) 38524.189791345 ( 2) 44278.229825443 ( 4) 72926.093563607 ( 2) 84203.505335195 ( 4) 137309.804406002 ( 2) 159111.197271386 ( 4) 262869.956104704 ( 2) 304712.320919025 ( 4) 526740.181943865 ( 2) 604653.480359919 ( 4) 1158296.005908516 ( 2) 1289864.191343678 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26452789 au (symmetry E1u) - E(HOMO) : -0.36225097 au (symmetry E1u) ------------------------------------------ gap : 0.09772308 au * INFO: E(LUMO) - E(HOMO) small or negative. Total finite-field (approximate) molecular gradient --------------------------------------------------- Gradient 1 -2.480818193414659E-002 Gradient 2 -2.480883018889664E-002 Gradient 3 -2.480977170174789E-002 ************************** *** Output from MINEND *** ************************** Energy converged N/A Gradient converged no Step converged no Conditions fullfilled 0 Required conditions 2 Totally sym. index 0 Hessian index 0 End of optimization no ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: ::::::::::::::: Optimization Control Center ::::::::::::::: ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: Next geometry (au) ------------------ U 0.0000000000 0.0000000000 0.0000000000 F 1 3.7835436002 0.0000000000 0.0000000000 F 2 -3.7835436002 0.0000000000 0.0000000000 F 1 0.0000000000 3.7835437567 0.0000000000 F 2 0.0000000000 -3.7835437567 0.0000000000 F 1 0.0000000000 0.0000000000 3.7835439840 F 2 0.0000000000 0.0000000000 -3.7835439840 Optimization information ------------------------ Iteration number : 0 End of optimization : F Energy at this geometry is : -28650.646329693434 Norm of gradient : 0.303846D-01 (the threshold is:0.10D-03) Norm of step : 0.327606D-01 (the threshold is:0.10D-03) Updated trust radius : 0.500000D+00 Total Hessian index : 0 Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7835436002332550 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7835437567091956 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7835439839718714 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1526.824619126780 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7835436002 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7835436002 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7835437567 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7835437567 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7835439840 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7835439840 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0021650399 0.0000000000 0.0000000000 F -2.0021650399 0.0000000000 0.0000000000 F 0.0000000000 2.0021651227 0.0000000000 F 0.0000000000 -2.0021651227 0.0000000000 F 0.0000000000 0.0000000000 2.0021652429 F 0.0000000000 0.0000000000 -2.0021652429 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.002165 0.000000 F 2 2.002165 4.004330 0.000000 F 1 2.002165 2.831489 2.831489 0.000000 F 2 2.002165 2.831489 2.831489 4.004330 0.000000 F 1 2.002165 2.831489 2.831489 2.831489 2.831489 0.000000 F 2 2.002165 2.831489 2.831489 2.831489 2.831489 4.004330 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1526.824619126780 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1526.824619126780 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7835436002 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7835436002 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7835437567 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7835437567 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7835439840 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7835439840 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0021650399 0.0000000000 0.0000000000 F -2.0021650399 0.0000000000 0.0000000000 F 0.0000000000 2.0021651227 0.0000000000 F 0.0000000000 -2.0021651227 0.0000000000 F 0.0000000000 0.0000000000 2.0021652429 F 0.0000000000 0.0000000000 -2.0021652429 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.002165 0.000000 F 2 2.002165 4.004330 0.000000 F 1 2.002165 2.831489 2.831489 0.000000 F 2 2.002165 2.831489 2.831489 4.004330 0.000000 F 1 2.002165 2.831489 2.831489 2.831489 2.831489 0.000000 F 2 2.002165 2.831489 2.831489 2.831489 2.831489 4.004330 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1526.824619126780 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.24 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.58 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 40.47 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 22:16:47 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6463296933107 * Heading : atomic start for UF6 Sun Jun 26 22:16:19 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.54% 39.36% 0.01% 0.00% 5min29.516s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.13 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568242712505480 number of electrons from numerical integration = 145.9947806632125378 number of electrons from orbital occupations = 146 WARNING: error in the number of electrons = -0.0052193367874622 is larger than 1.0d-3 this can happen when starting from coefficients from a different geometry or it can mean that the quadrature grid is inappropriate time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39726 37 -0.02115 E_HOMO...E_LUMO, symmetry 2: 265 -0.36418 266 -0.26634 It. 1 -28650.64039836 2.87D+04 0.00D+00 4.62D-02 5min59.326s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 22:17:18 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.52% 39.36% 0.01% 0.00% 5min29.227s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0558071946701375 number of electrons from numerical integration = 146.0003464980357819 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39545 37 -0.02033 E_HOMO...E_LUMO, symmetry 2: 265 -0.36324 266 -0.26938 >>> Total wall time: 0.00000000s, and total CPU time : 5min56.143s ########## END ITERATION NO. 2 ########## Sun Jun 26 22:17:48 2016 It. 2 -28650.64671351 6.32D-03 -6.14D-03 1.34D-02 5min56.143s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 22:17:48 2016 3 *** Differential density matrix. DCOVLP = 1.0005 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 22.29% 45.39% 0.01% 0.00% 5min 8.549s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0656163052688044 number of electrons from numerical integration = 146.0003445857757640 time spent in DFT integration = 13.58 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39586 37 -0.02019 E_HOMO...E_LUMO, symmetry 2: 265 -0.36296 266 -0.26575 >>> Total wall time: 0.00000000s, and total CPU time : 5min34.749s ########## END ITERATION NO. 3 ########## Sun Jun 26 22:18:16 2016 It. 3 -28650.64557645 -1.14D-03 5.05D-02 9.20D-02 DIIS 2 5min34.749s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 22:18:16 2016 4 *** Differential density matrix. DCOVLP = 0.9996 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 22.30% 45.61% 0.01% 0.00% 5min 8.336s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0575230243285887 number of electrons from numerical integration = 146.0003460296736080 time spent in DFT integration = 13.58 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36303 266 -0.26580 >>> Total wall time: 2min 8.000s, and total CPU time : 5min34.823s ########## END ITERATION NO. 4 ########## Sun Jun 26 22:18:44 2016 It. 4 -28650.64673891 1.16D-03 -4.34D-02 1.89D-03 DIIS 3 5min34.823s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 22:18:44 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.67% 49.18% 0.01% 0.00% 4min55.307s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0570785730574244 number of electrons from numerical integration = 146.0003460706010685 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39595 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36303 266 -0.26576 >>> Total wall time: 0.00000000s, and total CPU time : 5min20.651s ########## END ITERATION NO. 5 ########## Sun Jun 26 22:19:11 2016 It. 5 -28650.64673913 2.23D-07 -2.50D-04 1.12D-03 DIIS 4 5min20.651s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 22:19:11 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 27.06% 50.47% 0.01% 0.00% 4min48.762s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0571679554188904 number of electrons from numerical integration = 146.0003460917500888 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39595 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36303 266 -0.26576 >>> Total wall time: 0.00000000s, and total CPU time : 5min15.107s ########## END ITERATION NO. 6 ########## Sun Jun 26 22:19:38 2016 It. 6 -28650.64673933 2.01D-07 -4.77D-04 8.55D-05 DIIS 5 5min15.107s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 22:19:38 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.21% 51.70% 0.02% 0.00% 4min33.455s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0571112351715328 number of electrons from numerical integration = 146.0003460915697246 time spent in DFT integration = 13.77 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36303 266 -0.26576 >>> Total wall time: 0.00000000s, and total CPU time : 4min59.585s ########## END ITERATION NO. 7 ########## Sun Jun 26 22:20:03 2016 It. 7 -28650.64673933 7.35D-10 -4.76D-05 1.64D-05 DIIS 6 4min59.585s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 22:20:03 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 33.16% 52.07% 0.03% 0.00% 4min26.643s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0571321966335745 number of electrons from numerical integration = 146.0003460922865770 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36303 266 -0.26576 >>> Total wall time: 0.00000000s, and total CPU time : 4min52.251s ########## END ITERATION NO. 8 ########## Sun Jun 26 22:20:28 2016 It. 8 -28650.64673933 2.62D-10 9.53D-06 7.80D-06 DIIS 7 4min52.251s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 22:20:28 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 34.71% 51.86% 0.03% 0.00% 4min20.293s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0571304932453813 number of electrons from numerical integration = 146.0003460922612817 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36303 266 -0.26576 >>> Total wall time: 0.00000000s, and total CPU time : 4min45.053s ########## END ITERATION NO. 9 ########## Sun Jun 26 22:20:52 2016 It. 9 -28650.64673933 8.00D-11 3.61D-06 7.84D-06 DIIS 8 4min45.053s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 22:20:52 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 35.83% 51.85% 0.04% 0.00% 4min16.709s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0571281577665559 number of electrons from numerical integration = 146.0003460921974749 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36303 266 -0.26576 >>> Total wall time: 2min 8.000s, and total CPU time : 4min41.766s ########## END ITERATION NO. 10 ########## Sun Jun 26 22:21:16 2016 It. 10 -28650.64673933 -7.64D-11 -2.50D-06 1.91D-07 DIIS 9 4min41.766s LL Sun Jun 26 ########## START ITERATION NO. 11 ########## Sun Jun 26 22:21:16 2016 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 45.36% 48.35% 0.11% 0.00% 3min44.219s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0571280223687154 number of electrons from numerical integration = 146.0003460921923590 time spent in DFT integration = 13.56 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min 8.568s ########## END ITERATION NO. 11 ########## Sun Jun 26 22:21:37 2016 It. 11 -28650.64673933 -1.49D-10 -1.44D-07 2.54D-08 DIIS 9 4min 8.568s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64039836 2.87D+04 0.00D+00 4.62D-02 5min59.326s LL Sun Jun 26 It. 2 -28650.64671351 6.32D-03 -6.14D-03 1.34D-02 5min56.143s LL Sun Jun 26 It. 3 -28650.64557645 -1.14D-03 5.05D-02 9.20D-02 DIIS 2 5min34.749s LL Sun Jun 26 It. 4 -28650.64673891 1.16D-03 -4.34D-02 1.89D-03 DIIS 3 5min34.823s LL Sun Jun 26 It. 5 -28650.64673913 2.23D-07 -2.50D-04 1.12D-03 DIIS 4 5min20.651s LL Sun Jun 26 It. 6 -28650.64673933 2.01D-07 -4.77D-04 8.55D-05 DIIS 5 5min15.107s LL Sun Jun 26 It. 7 -28650.64673933 7.35D-10 -4.76D-05 1.64D-05 DIIS 6 4min59.585s LL Sun Jun 26 It. 8 -28650.64673933 2.62D-10 9.53D-06 7.80D-06 DIIS 7 4min52.251s LL Sun Jun 26 It. 9 -28650.64673933 8.00D-11 3.61D-06 7.84D-06 DIIS 8 4min45.053s LL Sun Jun 26 It. 10 -28650.64673933 -7.64D-11 -2.50D-06 1.91D-07 DIIS 9 4min41.766s LL Sun Jun 26 It. 11 -28650.64673933 -1.49D-10 -1.44D-07 2.54D-08 DIIS 9 4min 8.568s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 11 iterations. * Average elapsed time per iteration: LL : 23.27272727s TOTAL ENERGY ------------ Electronic energy : -30177.471358456125 Other contributions to the total energy Nuclear repulsion energy : 1526.824619126780 Sum of all contributions to the energy Total energy : -28650.646739329346 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.295492309 ( 2) -792.594875918 ( 2) -200.325642641 ( 2) -134.950517848 ( 4) -128.441042100 ( 2) -128.440007085 ( 4) -51.208444113 ( 2) -27.788141328 ( 4) -26.251460597 ( 2) -26.248530755 ( 4) -24.342632745 ( 2) -24.342625847 ( 4) -11.534932680 ( 2) -3.992313772 ( 4) -3.696563230 ( 2) -3.695337197 ( 4) -1.878233320 ( 2) -1.121373110 ( 4) -1.104289878 ( 2) -0.477004578 ( 4) -0.456374567 ( 4) -0.453936968 ( 2) -0.433262795 ( 2) -0.397021151 ( 2) -0.395956122 ( 4) * Virtual eigenvalues, f = 0.0000 -0.020234019 ( 2) -0.016135929 ( 4) 0.001845183 ( 2) 0.121094081 ( 4) 0.129532798 ( 4) 0.130251121 ( 2) 0.131520225 ( 2) 0.272976614 ( 4) 0.470813983 ( 2) 0.577910886 ( 4) 0.603763794 ( 2) 0.604083774 ( 4) 0.654346704 ( 4) 0.657025023 ( 2) 0.802602174 ( 4) 0.816516860 ( 2) 0.821208478 ( 4) 0.828948773 ( 2) 0.975922988 ( 4) 0.990173047 ( 2) 1.037831087 ( 2) 1.038003907 ( 4) 1.256918706 ( 4) 1.324454801 ( 2) 1.670077058 ( 2) 1.815530306 ( 4) 2.830826886 ( 4) 2.833547642 ( 2) 2.929503517 ( 2) 2.930912983 ( 4) 2.970243930 ( 2) 3.183915586 ( 4) 3.296050940 ( 4) 3.302460667 ( 2) 3.303798791 ( 4) 3.315569536 ( 2) 3.315773635 ( 4) 3.351582814 ( 2) 3.401975353 ( 4) 3.458191017 ( 2) 3.458375658 ( 4) 3.582639855 ( 2) 3.664829180 ( 4) 3.664953393 ( 2) 3.726614649 ( 4) 3.765903890 ( 2) 3.830543420 ( 2) 3.889557844 ( 4) 4.116993503 ( 2) 4.117208190 ( 4) 4.710969356 ( 4) 5.874795565 ( 4) 6.158419207 ( 2) 7.885709464 ( 2) 10.828665435 ( 4) 10.835026032 ( 2) 10.916485646 ( 2) 10.922439637 ( 4) 11.050617554 ( 2) 11.349269248 ( 4) 12.951740654 ( 4) 13.363623456 ( 2) 13.585888634 ( 4) 27.044324215 ( 4) 27.311566462 ( 2) 36.927097327 ( 2) 38.862153256 ( 4) 40.118431634 ( 2) 40.265305286 ( 4) 41.341164669 ( 4) 41.373934889 ( 2) 41.391153251 ( 2) 41.426481464 ( 4) 41.526391454 ( 2) 41.744372049 ( 4) 105.324735705 ( 4) 108.589581093 ( 4) 108.591751738 ( 2) 109.022900728 ( 4) 109.134876982 ( 2) 141.240028545 ( 2) 190.766357177 ( 2) 190.775605529 ( 4) 191.268852215 ( 2) 191.301157327 ( 4) 191.359345338 ( 2) 191.469437749 ( 4) 263.929811576 ( 4) 271.786303738 ( 2) 271.869208684 ( 4) 395.507864764 ( 4) 395.704531015 ( 2) 451.091738691 ( 2) 624.944708272 ( 4) 643.851607120 ( 2) 643.915884285 ( 4) 1245.197355444 ( 2) 1429.712628284 ( 4) 1442.385006050 ( 4) 1442.549689094 ( 2) 1477.147505841 ( 2) 1477.196513470 ( 4) 3053.269354982 ( 2) 3214.906812074 ( 4) 3339.939682419 ( 2) 3339.974325503 ( 4) 5588.579014081 ( 4) 5588.697762847 ( 2) 6722.646892595 ( 2) 7187.983730291 ( 4) 7531.166246057 ( 2) 7531.187985244 ( 4) 13398.557297620 ( 2) 16236.825600702 ( 4) 17223.641942517 ( 6) 23503.369677612 ( 4) 23503.425376769 ( 2) 24635.939597175 ( 2) 39128.988795576 ( 4) 42422.081464065 ( 6) 42755.394878014 ( 2) 71494.874174884 ( 2) 117125.006620984 ( 2) 190541.641047484 ( 2) 311475.455378225 ( 2) 518823.470829059 ( 2) 898377.959870614 ( 2) 1699492.868701825 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.457527435 ( 2) -625.083239083 ( 4) -187.481643178 ( 2) -155.363998275 ( 4) -45.413131577 ( 2) -37.038808107 ( 4) -24.342628599 ( 6) -14.095001625 ( 2) -14.092212316 ( 4) -13.698282281 ( 2) -13.695752692 ( 4) -13.694193916 ( 2) -9.284248671 ( 2) -7.297355427 ( 4) -1.275221915 ( 2) -1.160931223 ( 4) -1.040620362 ( 2) -0.827130021 ( 4) -0.443297520 ( 2) -0.442374171 ( 4) -0.426196325 ( 4) -0.426042857 ( 2) -0.403226267 ( 2) -0.363033508 ( 4) * Virtual eigenvalues, f = 0.0000 -0.265759548 ( 2) -0.233468430 ( 4) -0.227093856 ( 2) -0.182839977 ( 4) -0.179595037 ( 2) 0.016934556 ( 2) 0.018720672 ( 4) 0.145568049 ( 2) 0.151697671 ( 4) 0.159962626 ( 2) 0.179665883 ( 4) 0.179729355 ( 2) 0.199836195 ( 2) 0.208754331 ( 4) 0.381697692 ( 2) 0.440581399 ( 2) 0.440907906 ( 4) 0.463479840 ( 2) 0.484216586 ( 4) 0.649508008 ( 2) 0.658255388 ( 4) 0.773965450 ( 4) 0.774181614 ( 2) 0.808942941 ( 2) 0.812997187 ( 4) 0.916410112 ( 2) 0.924970810 ( 2) 0.927628346 ( 4) 0.963462942 ( 2) 0.992019813 ( 4) 1.227765183 ( 2) 1.306873633 ( 4) 1.472380276 ( 2) 1.573131817 ( 4) 2.769733177 ( 4) 2.770873702 ( 2) 2.839145587 ( 2) 2.848832603 ( 4) 2.942215774 ( 2) 3.050793174 ( 4) 3.051176301 ( 2) 3.085293285 ( 2) 3.090689843 ( 4) 3.151073749 ( 4) 3.156927579 ( 2) 3.351520544 ( 4) 3.399494590 ( 2) 3.399623518 ( 4) 3.444031807 ( 2) 3.666276777 ( 4) 3.669107713 ( 2) 3.687430889 ( 2) 3.688448819 ( 4) 3.950923178 ( 2) 4.031146734 ( 4) 5.930605522 ( 2) 5.947001309 ( 4) 6.034584389 ( 2) 7.300872421 ( 4) 10.329197028 ( 2) 10.363330104 ( 4) 10.472058516 ( 2) 10.495878556 ( 4) 10.507965664 ( 2) 10.927634346 ( 4) 10.933981148 ( 2) 10.935960502 ( 2) 10.938063465 ( 4) 11.176012900 ( 4) 11.178041899 ( 2) 25.143691218 ( 2) 27.138022055 ( 4) 27.138050801 ( 2) 30.185283414 ( 4) 32.881616909 ( 2) 32.925381270 ( 4) 33.284984967 ( 2) 33.318179071 ( 4) 33.351310673 ( 2) 41.393842377 ( 4) 41.406344783 ( 2) 41.438547243 ( 4) 41.445771917 ( 2) 41.574459109 ( 2) 41.594399889 ( 4) 89.391483177 ( 2) 92.517052753 ( 2) 92.547873880 ( 4) 93.601552049 ( 2) 93.623748915 ( 4) 93.649892250 ( 2) 104.861130339 ( 4) 108.990602367 ( 4) 108.990608202 ( 2) 190.768268833 ( 4) 190.808518529 ( 2) 191.313721221 ( 4) 191.320029869 ( 2) 191.361599556 ( 2) 191.408193972 ( 4) 246.080800156 ( 2) 246.102354669 ( 4) 249.265857381 ( 2) 249.281111102 ( 4) 249.298359996 ( 2) 274.032251745 ( 2) 316.400251054 ( 4) 395.581338134 ( 6) 663.000872025 ( 2) 663.014644735 ( 4) 673.924775465 ( 2) 673.934429300 ( 4) 673.945547342 ( 2) 757.150385496 ( 2) 865.170317220 ( 4) 1442.446864932 ( 6) 1918.698709425 ( 2) 1986.756697661 ( 2) 1986.763678258 ( 4) 2039.949163392 ( 2) 2039.953970688 ( 4) 2039.959682259 ( 2) 2179.361646038 ( 4) 4483.651510738 ( 2) 5089.192089290 ( 4) 5588.623877941 ( 6) 9730.015466538 ( 2) 11078.318471365 ( 4) 19819.353215550 ( 2) 22669.833144470 ( 4) 23503.390740584 ( 6) 38524.188010800 ( 2) 44278.228065487 ( 4) 72926.091872825 ( 2) 84203.503657232 ( 4) 137309.802763573 ( 2) 159111.195635800 ( 4) 262869.954486125 ( 2) 304712.319303596 ( 4) 526740.180336728 ( 2) 604653.478754009 ( 4) 1158296.004308393 ( 2) 1289864.189744191 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26575955 au (symmetry E1u) - E(HOMO) : -0.36303351 au (symmetry E1u) ------------------------------------------ gap : 0.09727396 au * INFO: E(LUMO) - E(HOMO) small or negative. Trust radius increased due to good ratio. Updated trust radius 0.50000 WARNING>>>> Due to limitations of the accuracy of the numerical gradients WARNING>>>> thresholds for convergence of geometry optimization has been reset New thresholds: Gradient norm 0.00010000 Step norm 0.00010000 Energy change 0.00010000 Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7842507070144413 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7835437567091956 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7835439839718714 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1526.729519183527 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7842507070 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7842507070 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7835437567 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7835437567 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7835439840 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7835439840 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0025392246 0.0000000000 0.0000000000 F -2.0025392246 0.0000000000 0.0000000000 F 0.0000000000 2.0021651227 0.0000000000 F 0.0000000000 -2.0021651227 0.0000000000 F 0.0000000000 0.0000000000 2.0021652429 F 0.0000000000 0.0000000000 -2.0021652429 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.002539 0.000000 F 2 2.002539 4.005078 0.000000 F 1 2.002165 2.831754 2.831754 0.000000 F 2 2.002165 2.831754 2.831754 4.004330 0.000000 F 1 2.002165 2.831754 2.831754 2.831489 2.831489 0.000000 F 2 2.002165 2.831754 2.831754 2.831489 2.831489 4.004330 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.002539 bond distance: F 2 U 2.002539 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1526.729519183527 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1526.729519183527 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7842507070 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7842507070 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7835437567 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7835437567 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7835439840 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7835439840 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0025392246 0.0000000000 0.0000000000 F -2.0025392246 0.0000000000 0.0000000000 F 0.0000000000 2.0021651227 0.0000000000 F 0.0000000000 -2.0021651227 0.0000000000 F 0.0000000000 0.0000000000 2.0021652429 F 0.0000000000 0.0000000000 -2.0021652429 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.002539 0.000000 F 2 2.002539 4.005078 0.000000 F 1 2.002165 2.831754 2.831754 0.000000 F 2 2.002165 2.831754 2.831754 4.004330 0.000000 F 1 2.002165 2.831754 2.831754 2.831489 2.831489 0.000000 F 2 2.002165 2.831754 2.831754 2.831489 2.831489 4.004330 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.002539 bond distance: F 2 U 2.002539 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1526.729519183527 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 29.37 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 40.24 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 22:21:43 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6467393294952 * Heading : atomic start for UF6 Sun Jun 26 22:21:16 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.53% 39.36% 0.01% 0.00% 5min29.980s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0567999278234765 number of electrons from numerical integration = 146.0001252966971776 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39601 37 -0.02028 E_HOMO...E_LUMO, symmetry 2: 265 -0.36310 266 -0.26583 It. 1 -28650.64650290 2.87D+04 0.00D+00 2.44D-03 6min 1.495s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 22:22:14 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.52% 39.37% 0.01% 0.00% 5min28.752s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0567642809978679 number of electrons from numerical integration = 146.0003461150963631 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39586 37 -0.02025 E_HOMO...E_LUMO, symmetry 2: 265 -0.36305 266 -0.26595 >>> Total wall time: 0.00000000s, and total CPU time : 5min54.524s ########## END ITERATION NO. 2 ########## Sun Jun 26 22:22:44 2016 It. 2 -28650.64675376 2.51D-04 3.42D-04 9.87D-04 5min54.524s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 22:22:44 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.16% 48.45% 0.01% 0.00% 4min56.453s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0571238466600335 number of electrons from numerical integration = 146.0003460412213201 time spent in DFT integration = 13.57 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39592 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36305 266 -0.26576 >>> Total wall time: 2min 8.000s, and total CPU time : 5min21.845s ########## END ITERATION NO. 3 ########## Sun Jun 26 22:23:11 2016 It. 3 -28650.64675059 -3.17D-06 1.93D-03 4.66D-03 DIIS 2 5min21.845s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 22:23:11 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.28% 48.75% 0.01% 0.00% 4min56.150s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0567335905810751 number of electrons from numerical integration = 146.0003461147915118 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 0.00000000s, and total CPU time : 5min22.226s ########## END ITERATION NO. 4 ########## Sun Jun 26 22:23:38 2016 It. 4 -28650.64675368 3.09D-06 -2.19D-03 1.31D-03 DIIS 3 5min22.226s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 22:23:38 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.58% 50.18% 0.01% 0.00% 4min50.699s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568300885249755 number of electrons from numerical integration = 146.0003460959283359 time spent in DFT integration = 13.78 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 0.00000000s, and total CPU time : 5min16.030s ########## END ITERATION NO. 5 ########## Sun Jun 26 22:24:05 2016 It. 5 -28650.64675394 2.61D-07 5.71D-04 1.83D-04 DIIS 4 5min16.030s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 22:24:05 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.93% 51.43% 0.02% 0.00% 4min41.367s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568134378821696 number of electrons from numerical integration = 146.0003460985800814 time spent in DFT integration = 13.77 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 0.00000000s, and total CPU time : 5min 7.738s ########## END ITERATION NO. 6 ########## Sun Jun 26 22:24:31 2016 It. 6 -28650.64675395 5.39D-09 -5.18D-05 3.90D-05 DIIS 5 5min 7.738s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 22:24:31 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.46% 52.01% 0.02% 0.00% 4min28.824s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568145223487591 number of electrons from numerical integration = 146.0003460991996747 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 0.00000000s, and total CPU time : 4min54.740s ########## END ITERATION NO. 7 ########## Sun Jun 26 22:24:56 2016 It. 7 -28650.64675395 3.09D-10 -1.32D-05 2.54D-06 DIIS 6 4min54.740s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 22:24:56 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 38.66% 51.25% 0.05% 0.00% 4min 6.342s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568132607543248 number of electrons from numerical integration = 146.0003460991158022 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 0.00000000s, and total CPU time : 4min30.843s ########## END ITERATION NO. 8 ########## Sun Jun 26 22:25:19 2016 It. 8 -28650.64675395 -1.42D-10 8.91D-07 8.24D-07 DIIS 7 4min30.843s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 22:25:19 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 42.54% 49.85% 0.09% 0.00% 3min53.486s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568139410110007 number of electrons from numerical integration = 146.0003460991542283 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 2min 8.000s, and total CPU time : 4min17.799s ########## END ITERATION NO. 9 ########## Sun Jun 26 22:25:40 2016 It. 9 -28650.64675395 8.73D-11 1.72D-07 2.21D-07 DIIS 8 4min17.799s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 22:25:40 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 46.25% 47.76% 0.09% 0.00% 3min40.902s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568136797587613 number of electrons from numerical integration = 146.0003460991462703 time spent in DFT integration = 13.77 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min 5.920s ########## END ITERATION NO. 10 ########## Sun Jun 26 22:26:01 2016 It. 10 -28650.64675395 2.55D-11 -1.39D-07 4.22D-08 DIIS 8 4min 5.920s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64650290 2.87D+04 0.00D+00 2.44D-03 6min 1.495s LL Sun Jun 26 It. 2 -28650.64675376 2.51D-04 3.42D-04 9.87D-04 5min54.524s LL Sun Jun 26 It. 3 -28650.64675059 -3.17D-06 1.93D-03 4.66D-03 DIIS 2 5min21.845s LL Sun Jun 26 It. 4 -28650.64675368 3.09D-06 -2.19D-03 1.31D-03 DIIS 3 5min22.226s LL Sun Jun 26 It. 5 -28650.64675394 2.61D-07 5.71D-04 1.83D-04 DIIS 4 5min16.030s LL Sun Jun 26 It. 6 -28650.64675395 5.39D-09 -5.18D-05 3.90D-05 DIIS 5 5min 7.738s LL Sun Jun 26 It. 7 -28650.64675395 3.09D-10 -1.32D-05 2.54D-06 DIIS 6 4min54.740s LL Sun Jun 26 It. 8 -28650.64675395 -1.42D-10 8.91D-07 8.24D-07 DIIS 7 4min30.843s LL Sun Jun 26 It. 9 -28650.64675395 8.73D-11 1.72D-07 2.21D-07 DIIS 8 4min17.799s LL Sun Jun 26 It. 10 -28650.64675395 2.55D-11 -1.39D-07 4.22D-08 DIIS 8 4min 5.920s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30177.376273130405 Other contributions to the total energy Nuclear repulsion energy : 1526.729519183527 Sum of all contributions to the energy Total energy : -28650.646753946879 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.295554407 ( 2) -792.594936947 ( 2) -200.325702228 ( 2) -134.950578414 ( 2) -134.950576712 ( 2) -128.441101665 ( 2) -128.440067881 ( 2) -128.440065709 ( 2) -51.208502924 ( 2) -27.788201978 ( 2) -27.788197999 ( 2) -26.251518902 ( 2) -26.248591926 ( 2) -26.248587111 ( 2) -24.342674633 ( 2) -24.342669932 ( 2) -24.342558811 ( 2) -11.534989349 ( 2) -3.992370342 ( 2) -3.992366887 ( 2) -3.696618240 ( 2) -3.695393845 ( 2) -3.695389063 ( 2) -1.878269036 ( 2) -1.121412055 ( 2) -1.121308547 ( 2) -1.104290999 ( 2) -0.477043404 ( 2) -0.476946009 ( 2) -0.456385410 ( 2) -0.456329326 ( 2) -0.453919198 ( 2) -0.433271827 ( 2) -0.397020729 ( 2) -0.395974186 ( 2) -0.395935202 ( 2) * Virtual eigenvalues, f = 0.0000 -0.020244061 ( 2) -0.016207430 ( 2) -0.016184339 ( 2) 0.001785953 ( 2) 0.121081726 ( 2) 0.121083809 ( 2) 0.129526959 ( 2) 0.129539047 ( 2) 0.130235160 ( 2) 0.131520337 ( 2) 0.272786702 ( 2) 0.272942589 ( 2) 0.470810347 ( 2) 0.577896278 ( 2) 0.577898644 ( 2) 0.603754071 ( 2) 0.604068844 ( 2) 0.604080008 ( 2) 0.654341095 ( 2) 0.654371395 ( 2) 0.657035527 ( 2) 0.802600443 ( 2) 0.802602373 ( 2) 0.816507853 ( 2) 0.821205990 ( 2) 0.821240886 ( 2) 0.829009200 ( 2) 0.975847366 ( 2) 0.975883407 ( 2) 0.990112955 ( 2) 1.037730828 ( 2) 1.037883139 ( 2) 1.037946865 ( 2) 1.256784784 ( 2) 1.256910225 ( 2) 1.324374143 ( 2) 1.669936204 ( 2) 1.815253681 ( 2) 1.815507691 ( 2) 2.830799784 ( 2) 2.830809814 ( 2) 2.833524236 ( 2) 2.929466470 ( 2) 2.930874075 ( 2) 2.930877783 ( 2) 2.970263600 ( 2) 3.183851756 ( 2) 3.183891001 ( 2) 3.295967085 ( 2) 3.296017888 ( 2) 3.302430514 ( 2) 3.303739362 ( 2) 3.303781908 ( 2) 3.315506030 ( 2) 3.315705621 ( 2) 3.315715365 ( 2) 3.351589149 ( 2) 3.401983605 ( 2) 3.402158286 ( 2) 3.458150345 ( 2) 3.458333877 ( 4) 3.582487384 ( 2) 3.664765328 ( 2) 3.664769416 ( 2) 3.664896942 ( 2) 3.726531918 ( 2) 3.726550895 ( 2) 3.765964941 ( 2) 3.830470173 ( 2) 3.889406144 ( 2) 3.889890479 ( 2) 4.116770737 ( 2) 4.116945461 ( 2) 4.117127223 ( 2) 4.710193837 ( 2) 4.710905689 ( 2) 5.874496844 ( 2) 5.874756025 ( 2) 6.158345354 ( 2) 7.885322888 ( 2) 10.828629647 ( 2) 10.828640179 ( 2) 10.834995328 ( 2) 10.916440800 ( 2) 10.922392572 ( 2) 10.922396973 ( 2) 11.050599866 ( 2) 11.349016382 ( 2) 11.349221864 ( 2) 12.951634609 ( 2) 12.951678057 ( 2) 13.363549566 ( 2) 13.585705581 ( 2) 13.585832826 ( 2) 27.044088414 ( 2) 27.044280941 ( 2) 27.311453498 ( 2) 36.926776053 ( 2) 38.862049117 ( 2) 38.862092281 ( 2) 40.118361243 ( 2) 40.265172913 ( 2) 40.265247454 ( 2) 41.341125131 ( 2) 41.341150431 ( 2) 41.373908248 ( 2) 41.391115057 ( 2) 41.426436389 ( 2) 41.426449043 ( 2) 41.526377984 ( 2) 41.744206006 ( 2) 41.744324699 ( 2) 105.324647531 ( 2) 105.324675111 ( 2) 108.589525581 ( 2) 108.589535447 ( 2) 108.591681405 ( 2) 109.022636137 ( 2) 109.022852821 ( 2) 109.134769513 ( 2) 141.239742153 ( 2) 190.766330774 ( 2) 190.775559702 ( 2) 190.775586178 ( 2) 191.268832942 ( 2) 191.301110939 ( 2) 191.301146941 ( 2) 191.359326422 ( 2) 191.469342865 ( 2) 191.469391005 ( 2) 263.929724770 ( 2) 263.929750940 ( 2) 271.786235113 ( 2) 271.869115295 ( 2) 271.869149307 ( 2) 395.507697044 ( 2) 395.507820087 ( 2) 395.704434706 ( 2) 451.091480541 ( 2) 624.944627287 ( 2) 624.944647144 ( 2) 643.851539872 ( 2) 643.915798642 ( 2) 643.915824046 ( 2) 1245.197125751 ( 2) 1429.712552756 ( 4) 1442.384870473 ( 4) 1442.549606413 ( 2) 1477.147439679 ( 2) 1477.196433579 ( 4) 3053.269155533 ( 2) 3214.906739911 ( 4) 3339.939617246 ( 2) 3339.974251050 ( 4) 5588.578925044 ( 4) 5588.697701352 ( 2) 6722.646724830 ( 2) 7187.983661742 ( 4) 7531.166181926 ( 2) 7531.187915324 ( 4) 13398.557159125 ( 2) 16236.825535239 ( 4) 17223.641879317 ( 6) 23503.369634332 ( 4) 23503.425344393 ( 2) 24635.939482475 ( 2) 39128.988732150 ( 4) 42422.081401398 ( 6) 42755.394780910 ( 2) 71494.874090007 ( 2) 117125.006544290 ( 2) 190541.640976141 ( 2) 311475.455310353 ( 2) 518823.470763366 ( 2) 898377.959806338 ( 2) 1699492.868638487 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.457588674 ( 2) -625.083300170 ( 4) -187.481702858 ( 2) -155.364058995 ( 2) -155.364056608 ( 2) -45.413190398 ( 2) -37.038868789 ( 2) -37.038864743 ( 2) -24.342672690 ( 4) -24.342559348 ( 2) -14.095059893 ( 2) -14.092273432 ( 2) -14.092268585 ( 2) -13.698340470 ( 2) -13.695811895 ( 2) -13.695810617 ( 2) -13.694252721 ( 2) -9.284305138 ( 2) -7.297412082 ( 2) -7.297410475 ( 2) -1.275215301 ( 2) -1.160971075 ( 2) -1.160837674 ( 2) -1.040658248 ( 2) -0.827177940 ( 2) -0.827168265 ( 2) -0.443288637 ( 2) -0.442372109 ( 2) -0.442356261 ( 2) -0.426210619 ( 2) -0.426171478 ( 2) -0.426026453 ( 2) -0.403237589 ( 2) -0.363065198 ( 2) -0.363062914 ( 2) * Virtual eigenvalues, f = 0.0000 -0.265807880 ( 2) -0.233529824 ( 2) -0.233518236 ( 2) -0.227145973 ( 2) -0.182927391 ( 2) -0.182893632 ( 2) -0.179660874 ( 2) 0.016931276 ( 2) 0.018715456 ( 2) 0.018720483 ( 2) 0.145554235 ( 2) 0.151687240 ( 2) 0.151690464 ( 2) 0.159956900 ( 2) 0.179662467 ( 2) 0.179664643 ( 2) 0.179727089 ( 2) 0.199832029 ( 2) 0.208743703 ( 2) 0.208757923 ( 2) 0.381692183 ( 2) 0.440559678 ( 2) 0.440875715 ( 2) 0.440898832 ( 2) 0.463453640 ( 2) 0.484181847 ( 2) 0.484206399 ( 2) 0.649504210 ( 2) 0.658244328 ( 2) 0.658258111 ( 2) 0.773952707 ( 2) 0.773953953 ( 2) 0.774169751 ( 2) 0.808923696 ( 2) 0.812976444 ( 2) 0.812984582 ( 2) 0.916397953 ( 2) 0.924937792 ( 2) 0.927589243 ( 2) 0.927601036 ( 2) 0.963447211 ( 2) 0.991990283 ( 2) 0.992035088 ( 2) 1.227570255 ( 2) 1.306624383 ( 2) 1.306827829 ( 2) 1.472386068 ( 2) 1.573028459 ( 2) 1.573104658 ( 2) 2.769636621 ( 2) 2.769770251 ( 2) 2.770872281 ( 2) 2.839052931 ( 2) 2.848724151 ( 2) 2.848753573 ( 2) 2.942189408 ( 2) 3.050762338 ( 2) 3.050786342 ( 2) 3.051157911 ( 2) 3.085301021 ( 2) 3.090671087 ( 2) 3.090718284 ( 2) 3.150979259 ( 2) 3.151045266 ( 2) 3.156874386 ( 2) 3.351482703 ( 2) 3.351571213 ( 2) 3.399478246 ( 2) 3.399581776 ( 2) 3.399705778 ( 2) 3.443994836 ( 2) 3.666072680 ( 2) 3.666249333 ( 2) 3.668986984 ( 2) 3.687377584 ( 2) 3.688382591 ( 2) 3.688409508 ( 2) 3.950762199 ( 2) 4.030931320 ( 2) 4.031086905 ( 2) 5.930601137 ( 2) 5.946937979 ( 2) 5.947059575 ( 2) 6.034465592 ( 2) 7.300643447 ( 2) 7.300818126 ( 2) 10.329144112 ( 2) 10.363272617 ( 2) 10.363301380 ( 2) 10.472005088 ( 2) 10.495814134 ( 2) 10.495854390 ( 2) 10.507929951 ( 2) 10.927595287 ( 2) 10.927611331 ( 2) 10.933954785 ( 2) 10.935931566 ( 2) 10.938009396 ( 2) 10.938057723 ( 2) 11.175816430 ( 2) 11.175967529 ( 2) 11.177922027 ( 2) 25.143536315 ( 2) 27.137962460 ( 2) 27.137980428 ( 2) 27.138135553 ( 2) 30.185029848 ( 2) 30.185225868 ( 2) 32.881559723 ( 2) 32.925323944 ( 2) 32.925328258 ( 2) 33.284927726 ( 2) 33.318119502 ( 2) 33.318127108 ( 2) 33.351255910 ( 2) 41.393801869 ( 2) 41.393806294 ( 2) 41.406312443 ( 2) 41.438494435 ( 2) 41.438533117 ( 2) 41.445742578 ( 2) 41.574384130 ( 2) 41.594318397 ( 2) 41.594351807 ( 2) 89.391337193 ( 2) 92.516993960 ( 2) 92.547814526 ( 2) 92.547816183 ( 2) 93.601493317 ( 2) 93.623687640 ( 2) 93.623692702 ( 2) 93.649834643 ( 2) 104.860901457 ( 2) 104.861071962 ( 2) 108.990544502 ( 2) 108.990548325 ( 2) 108.990697243 ( 2) 190.768223982 ( 2) 190.768242572 ( 2) 190.808492601 ( 2) 191.313669529 ( 2) 191.313719876 ( 2) 191.320006419 ( 2) 191.361545367 ( 2) 191.408148547 ( 2) 191.408156054 ( 2) 246.080740614 ( 2) 246.102294988 ( 2) 246.102296193 ( 2) 249.265797914 ( 2) 249.281049544 ( 2) 249.281053898 ( 2) 249.298301276 ( 2) 274.032119543 ( 2) 316.400049424 ( 2) 316.400191826 ( 2) 395.581282253 ( 4) 395.581424940 ( 2) 663.000811799 ( 2) 663.014584809 ( 4) 673.924715286 ( 2) 673.934367800 ( 2) 673.934370674 ( 2) 673.945487836 ( 2) 757.150266569 ( 2) 865.170142978 ( 2) 865.170256816 ( 2) 1442.446811264 ( 6) 1918.698603085 ( 2) 1986.756636626 ( 2) 1986.763617331 ( 4) 2039.949102367 ( 2) 2039.953909068 ( 4) 2039.959621690 ( 2) 2179.361497351 ( 4) 4483.651416128 ( 2) 5089.191964316 ( 4) 5588.623827331 ( 6) 9730.015382422 ( 2) 11078.318367593 ( 4) 19819.353139864 ( 2) 22669.833057486 ( 4) 23503.390694181 ( 6) 38524.187940971 ( 2) 44278.227989833 ( 4) 72926.091806542 ( 2) 84203.503588199 ( 4) 137309.802699199 ( 2) 159111.195570229 ( 4) 262869.954422699 ( 2) 304712.319239686 ( 4) 526740.180273764 ( 2) 604653.478690863 ( 4) 1158296.004245731 ( 2) 1289864.189681461 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26580788 au (symmetry E1u) - E(HOMO) : -0.36306291 au (symmetry E1u) ------------------------------------------ gap : 0.09725503 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7828364934520682 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7835437567091956 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7835439839718714 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1526.919751450105 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7828364935 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7828364935 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7835437567 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7835437567 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7835439840 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7835439840 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0017908551 0.0000000000 0.0000000000 F -2.0017908551 0.0000000000 0.0000000000 F 0.0000000000 2.0021651227 0.0000000000 F 0.0000000000 -2.0021651227 0.0000000000 F 0.0000000000 0.0000000000 2.0021652429 F 0.0000000000 0.0000000000 -2.0021652429 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.001791 0.000000 F 2 2.001791 4.003582 0.000000 F 1 2.002165 2.831224 2.831224 0.000000 F 2 2.002165 2.831224 2.831224 4.004330 0.000000 F 1 2.002165 2.831225 2.831225 2.831489 2.831489 0.000000 F 2 2.002165 2.831225 2.831225 2.831489 2.831489 4.004330 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.001791 bond distance: F 2 U 2.001791 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1526.919751450105 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1526.919751450105 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7828364935 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7828364935 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7835437567 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7835437567 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7835439840 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7835439840 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0017908551 0.0000000000 0.0000000000 F -2.0017908551 0.0000000000 0.0000000000 F 0.0000000000 2.0021651227 0.0000000000 F 0.0000000000 -2.0021651227 0.0000000000 F 0.0000000000 0.0000000000 2.0021652429 F 0.0000000000 0.0000000000 -2.0021652429 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.001791 0.000000 F 2 2.001791 4.003582 0.000000 F 1 2.002165 2.831224 2.831224 0.000000 F 2 2.002165 2.831224 2.831224 4.004330 0.000000 F 1 2.002165 2.831225 2.831225 2.831489 2.831489 0.000000 F 2 2.002165 2.831225 2.831225 2.831489 2.831489 4.004330 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.001791 bond distance: F 2 U 2.001791 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1526.919751450105 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 29.96 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.09 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 22:26:08 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6467539468540 * Heading : atomic start for UF6 Sun Jun 26 22:25:40 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.52% 39.36% 0.01% 0.00% 5min30.508s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.11 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574699060841795 number of electrons from numerical integration = 146.0007873231980966 time spent in DFT integration = 13.75 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39584 37 -0.02015 E_HOMO...E_LUMO, symmetry 2: 265 -0.36290 266 -0.26566 It. 1 -28650.64722726 2.87D+04 0.00D+00 4.89D-03 6min 2.915s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 22:26:39 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.52% 39.36% 0.01% 0.00% 5min28.805s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0575421119334578 number of electrons from numerical integration = 146.0003460377324416 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39584 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36293 266 -0.26543 >>> Total wall time: 0.00000000s, and total CPU time : 5min54.447s ########## END ITERATION NO. 2 ########## Sun Jun 26 22:27:09 2016 It. 2 -28650.64672369 -5.04D-04 -6.84D-04 1.97D-03 5min54.447s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 22:27:09 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.33% 47.73% 0.01% 0.00% 5min 0.248s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568281239857242 number of electrons from numerical integration = 146.0003461860050322 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39590 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26580 >>> Total wall time: 2min 8.000s, and total CPU time : 5min26.411s ########## END ITERATION NO. 3 ########## Sun Jun 26 22:27:36 2016 It. 3 -28650.64671111 -1.26D-05 -3.84D-03 9.29D-03 DIIS 2 5min26.411s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 22:27:36 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.38% 48.09% 0.01% 0.00% 4min59.764s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0576015627920015 number of electrons from numerical integration = 146.0003460384034213 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26570 >>> Total wall time: 0.00000000s, and total CPU time : 5min25.428s ########## END ITERATION NO. 4 ########## Sun Jun 26 22:28:04 2016 It. 4 -28650.64672338 1.23D-05 4.35D-03 2.62D-03 DIIS 3 5min25.428s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 22:28:04 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.75% 49.42% 0.01% 0.00% 4min54.139s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574092200940868 number of electrons from numerical integration = 146.0003460760700307 time spent in DFT integration = 13.60 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26571 >>> Total wall time: 0.00000000s, and total CPU time : 5min20.007s ########## END ITERATION NO. 5 ########## Sun Jun 26 22:28:31 2016 It. 5 -28650.64672442 1.04D-06 -1.14D-03 3.63D-04 DIIS 4 5min20.007s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 22:28:31 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 27.89% 50.90% 0.01% 0.00% 4min45.707s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574438300038764 number of electrons from numerical integration = 146.0003460708356613 time spent in DFT integration = 13.58 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26571 >>> Total wall time: 0.00000000s, and total CPU time : 5min11.050s ########## END ITERATION NO. 6 ########## Sun Jun 26 22:28:57 2016 It. 6 -28650.64672445 2.24D-08 1.03D-04 7.64D-05 DIIS 5 5min11.050s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 22:28:57 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.15% 51.84% 0.02% 0.00% 4min33.891s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574407449583987 number of electrons from numerical integration = 146.0003460695874935 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26571 >>> Total wall time: 0.00000000s, and total CPU time : 4min58.626s ########## END ITERATION NO. 7 ########## Sun Jun 26 22:29:22 2016 It. 7 -28650.64672445 9.02D-10 2.56D-05 5.29D-06 DIIS 6 4min58.626s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 22:29:22 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.87% 51.70% 0.04% 0.00% 4min13.123s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574436185622744 number of electrons from numerical integration = 146.0003460697702451 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26571 >>> Total wall time: 0.00000000s, and total CPU time : 4min38.895s ########## END ITERATION NO. 8 ########## Sun Jun 26 22:29:46 2016 It. 8 -28650.64672445 1.46D-10 -1.79D-06 1.68D-06 DIIS 7 4min38.895s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 22:29:46 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.16% 50.91% 0.07% 0.00% 4min 1.734s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574421219702117 number of electrons from numerical integration = 146.0003460696918864 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26571 >>> Total wall time: 2min 8.000s, and total CPU time : 4min26.217s ########## END ITERATION NO. 9 ########## Sun Jun 26 22:30:08 2016 It. 9 -28650.64672445 -4.95D-10 -3.58D-07 4.58D-07 DIIS 8 4min26.217s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 22:30:08 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.67% 49.15% 0.08% 0.00% 3min49.838s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574426576376936 number of electrons from numerical integration = 146.0003460697057847 time spent in DFT integration = 13.62 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min13.023s ########## END ITERATION NO. 10 ########## Sun Jun 26 22:30:30 2016 It. 10 -28650.64672445 -2.29D-10 2.01D-07 8.47D-08 DIIS 8 4min13.023s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64722726 2.87D+04 0.00D+00 4.89D-03 6min 2.915s LL Sun Jun 26 It. 2 -28650.64672369 -5.04D-04 -6.84D-04 1.97D-03 5min54.447s LL Sun Jun 26 It. 3 -28650.64671111 -1.26D-05 -3.84D-03 9.29D-03 DIIS 2 5min26.411s LL Sun Jun 26 It. 4 -28650.64672338 1.23D-05 4.35D-03 2.62D-03 DIIS 3 5min25.428s LL Sun Jun 26 It. 5 -28650.64672442 1.04D-06 -1.14D-03 3.63D-04 DIIS 4 5min20.007s LL Sun Jun 26 It. 6 -28650.64672445 2.24D-08 1.03D-04 7.64D-05 DIIS 5 5min11.050s LL Sun Jun 26 It. 7 -28650.64672445 9.02D-10 2.56D-05 5.29D-06 DIIS 6 4min58.626s LL Sun Jun 26 It. 8 -28650.64672445 1.46D-10 -1.79D-06 1.68D-06 DIIS 7 4min38.895s LL Sun Jun 26 It. 9 -28650.64672445 -4.95D-10 -3.58D-07 4.58D-07 DIIS 8 4min26.217s LL Sun Jun 26 It. 10 -28650.64672445 -2.29D-10 2.01D-07 8.47D-08 DIIS 8 4min13.023s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30177.566475896339 Other contributions to the total energy Nuclear repulsion energy : 1526.919751450105 Sum of all contributions to the energy Total energy : -28650.646724446233 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.295430111 ( 2) -792.594814786 ( 2) -200.325582949 ( 2) -134.950458881 ( 2) -134.950457176 ( 2) -128.440982431 ( 2) -128.439948357 ( 2) -128.439946181 ( 2) -51.208385202 ( 2) -27.788084559 ( 2) -27.788080573 ( 2) -26.251402195 ( 2) -26.248474302 ( 2) -26.248469479 ( 2) -24.342697575 ( 2) -24.342586202 ( 2) -24.342581685 ( 2) -11.534875919 ( 2) -3.992260577 ( 2) -3.992257115 ( 2) -3.696508141 ( 2) -3.695285255 ( 2) -3.695280460 ( 2) -1.878197581 ( 2) -1.121438164 ( 2) -1.121334061 ( 2) -1.104288295 ( 2) -0.477063313 ( 2) -0.476965654 ( 2) -0.456420002 ( 2) -0.456364881 ( 2) -0.453953719 ( 2) -0.433253608 ( 2) -0.397022792 ( 2) -0.395976901 ( 2) -0.395936656 ( 2) * Virtual eigenvalues, f = 0.0000 -0.020223987 ( 2) -0.016087514 ( 2) -0.016064355 ( 2) 0.001904484 ( 2) 0.121104354 ( 2) 0.121106277 ( 2) 0.129526526 ( 2) 0.129538576 ( 2) 0.130267150 ( 2) 0.131520184 ( 2) 0.273010673 ( 2) 0.273166836 ( 2) 0.470817645 ( 2) 0.577923131 ( 2) 0.577925496 ( 2) 0.603773078 ( 2) 0.604087506 ( 2) 0.604099123 ( 2) 0.654322003 ( 2) 0.654351990 ( 2) 0.657014863 ( 2) 0.802601764 ( 2) 0.802603879 ( 2) 0.816525867 ( 2) 0.821175701 ( 2) 0.821211028 ( 2) 0.828888703 ( 2) 0.975962473 ( 2) 0.975998584 ( 2) 0.990233173 ( 2) 1.037913654 ( 2) 1.038078878 ( 2) 1.038124959 ( 2) 1.256927203 ( 2) 1.257052669 ( 2) 1.324535596 ( 2) 1.670217938 ( 2) 1.815552968 ( 2) 1.815806801 ( 2) 2.830843994 ( 2) 2.830853985 ( 2) 2.833571108 ( 2) 2.929540540 ( 2) 2.930948192 ( 2) 2.930951867 ( 2) 2.970224118 ( 2) 3.183940169 ( 2) 3.183978857 ( 2) 3.296084000 ( 2) 3.296135078 ( 2) 3.302490210 ( 2) 3.303816435 ( 2) 3.303858550 ( 2) 3.315632673 ( 2) 3.315832474 ( 2) 3.315841806 ( 2) 3.351576422 ( 2) 3.401791630 ( 2) 3.401967329 ( 2) 3.458231702 ( 2) 3.458416795 ( 4) 3.582792363 ( 2) 3.664888213 ( 2) 3.664892532 ( 2) 3.665009923 ( 2) 3.726678644 ( 2) 3.726697058 ( 2) 3.765839094 ( 2) 3.830616811 ( 2) 3.889232282 ( 2) 3.889710136 ( 2) 4.117126635 ( 2) 4.117378881 ( 2) 4.117471135 ( 2) 4.711033139 ( 2) 4.711745314 ( 2) 5.874835147 ( 2) 5.875094799 ( 2) 6.158493135 ( 2) 7.886096629 ( 2) 10.828690732 ( 2) 10.828701243 ( 2) 10.835056778 ( 2) 10.916530478 ( 2) 10.922482311 ( 2) 10.922486690 ( 2) 11.050635177 ( 2) 11.349316679 ( 2) 11.349522050 ( 2) 12.951803338 ( 2) 12.951846913 ( 2) 13.363697447 ( 2) 13.585944532 ( 2) 13.586072266 ( 2) 27.044367519 ( 2) 27.044560382 ( 2) 27.311679495 ( 2) 36.927419353 ( 2) 38.862214329 ( 2) 38.862257670 ( 2) 40.118502133 ( 2) 40.265363219 ( 2) 40.265438102 ( 2) 41.341178901 ( 2) 41.341204238 ( 2) 41.373961531 ( 2) 41.391191446 ( 2) 41.426513881 ( 2) 41.426526558 ( 2) 41.526404854 ( 2) 41.744419430 ( 2) 41.744537919 ( 2) 105.324796403 ( 2) 105.324824141 ( 2) 108.589627164 ( 2) 108.589636662 ( 2) 108.591822216 ( 2) 109.022948685 ( 2) 109.023165331 ( 2) 109.134984701 ( 2) 141.240315634 ( 2) 190.766383363 ( 2) 190.775625059 ( 2) 190.775651394 ( 2) 191.268871435 ( 2) 191.301167759 ( 2) 191.301203759 ( 2) 191.359364220 ( 2) 191.469484514 ( 2) 191.469532589 ( 2) 263.929872316 ( 2) 263.929898614 ( 2) 271.786372490 ( 2) 271.869268158 ( 2) 271.869302354 ( 2) 395.507909464 ( 2) 395.508032728 ( 2) 395.704627366 ( 2) 451.091997426 ( 2) 624.944769508 ( 2) 624.944789465 ( 2) 643.851674500 ( 2) 643.915944620 ( 2) 643.915970166 ( 2) 1245.197585608 ( 2) 1429.712690097 ( 4) 1442.385050436 ( 4) 1442.549771804 ( 2) 1477.147572135 ( 2) 1477.196574646 ( 4) 3053.269554864 ( 2) 3214.906874280 ( 4) 3339.939747715 ( 2) 3339.974387269 ( 4) 5588.579058033 ( 4) 5588.697824355 ( 2) 6722.647060744 ( 2) 7187.983792605 ( 4) 7531.166310297 ( 2) 7531.188047279 ( 4) 13398.557436455 ( 2) 16236.825663045 ( 4) 17223.642005819 ( 6) 23503.369703754 ( 4) 23503.425409171 ( 2) 24635.939712186 ( 2) 39128.988858035 ( 4) 42422.081526832 ( 6) 42755.394975385 ( 2) 71494.874259972 ( 2) 117125.006697857 ( 2) 190541.641119003 ( 2) 311475.455446316 ( 2) 518823.470894975 ( 2) 898377.959935130 ( 2) 1699492.868765302 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.457466093 ( 2) -625.083178000 ( 4) -187.481583394 ( 2) -155.363939839 ( 2) -155.363937448 ( 2) -45.413072657 ( 2) -37.038751373 ( 2) -37.038747320 ( 2) -24.342697905 ( 2) -24.342584444 ( 4) -14.094943258 ( 2) -14.092155948 ( 2) -14.092151093 ( 2) -13.698223995 ( 2) -13.695694678 ( 2) -13.695693387 ( 2) -13.694135000 ( 2) -9.284192113 ( 2) -7.297300292 ( 2) -7.297298683 ( 2) -1.275228680 ( 2) -1.161024734 ( 2) -1.160891239 ( 2) -1.040582418 ( 2) -0.827091755 ( 2) -0.827082084 ( 2) -0.443306679 ( 2) -0.442392282 ( 2) -0.442376638 ( 2) -0.426220924 ( 2) -0.426198369 ( 2) -0.426042538 ( 2) -0.403214762 ( 2) -0.363004028 ( 2) -0.363001751 ( 2) * Virtual eigenvalues, f = 0.0000 -0.265711161 ( 2) -0.233418572 ( 2) -0.233406961 ( 2) -0.227041676 ( 2) -0.182786259 ( 2) -0.182752674 ( 2) -0.179528864 ( 2) 0.016937817 ( 2) 0.018720873 ( 2) 0.018725890 ( 2) 0.145581854 ( 2) 0.151704878 ( 2) 0.151708093 ( 2) 0.159968351 ( 2) 0.179667119 ( 2) 0.179669218 ( 2) 0.179731700 ( 2) 0.199840343 ( 2) 0.208750749 ( 2) 0.208764975 ( 2) 0.381703205 ( 2) 0.440601786 ( 2) 0.440918297 ( 2) 0.440940080 ( 2) 0.463506051 ( 2) 0.484226804 ( 2) 0.484251367 ( 2) 0.649511759 ( 2) 0.658252651 ( 2) 0.658266495 ( 2) 0.773976942 ( 2) 0.773978187 ( 2) 0.774193483 ( 2) 0.808962162 ( 2) 0.813009803 ( 2) 0.813017928 ( 2) 0.916422271 ( 2) 0.925003843 ( 2) 0.927655741 ( 2) 0.927667563 ( 2) 0.963478677 ( 2) 0.992004546 ( 2) 0.992049436 ( 2) 1.227959341 ( 2) 1.306919507 ( 2) 1.307123656 ( 2) 1.472374566 ( 2) 1.573159001 ( 2) 1.573235785 ( 2) 2.769664523 ( 2) 2.769829881 ( 2) 2.770906574 ( 2) 2.839237987 ( 2) 2.848912283 ( 2) 2.848941403 ( 2) 2.942242168 ( 2) 3.050799941 ( 2) 3.050823545 ( 2) 3.051195118 ( 2) 3.085284936 ( 2) 3.090662005 ( 2) 3.090708632 ( 2) 3.151102274 ( 2) 3.151167183 ( 2) 3.156981061 ( 2) 3.351469863 ( 2) 3.351558473 ( 2) 3.399445306 ( 2) 3.399606826 ( 2) 3.399665335 ( 2) 3.444068805 ( 2) 3.666304078 ( 2) 3.666467473 ( 2) 3.669240870 ( 2) 3.687482790 ( 2) 3.688488011 ( 2) 3.688516295 ( 2) 3.951084578 ( 2) 4.031206530 ( 2) 4.031363846 ( 2) 5.930609118 ( 2) 5.946943889 ( 2) 5.947064790 ( 2) 6.034702871 ( 2) 7.300926799 ( 2) 7.301101132 ( 2) 10.329249997 ( 2) 10.363359090 ( 2) 10.363387689 ( 2) 10.472111993 ( 2) 10.495902932 ( 2) 10.495943012 ( 2) 10.508001861 ( 2) 10.927657078 ( 2) 10.927673429 ( 2) 10.934007678 ( 2) 10.935989109 ( 2) 10.938069568 ( 2) 10.938117577 ( 2) 11.176058301 ( 2) 11.176197877 ( 2) 11.178173271 ( 2) 25.143846107 ( 2) 27.137927843 ( 2) 27.138081785 ( 2) 27.138101970 ( 2) 30.185341068 ( 2) 30.185537071 ( 2) 32.881674175 ( 2) 32.925434425 ( 2) 32.925438689 ( 2) 33.285042292 ( 2) 33.318231185 ( 2) 33.318238707 ( 2) 33.351365588 ( 2) 41.393878255 ( 2) 41.393882898 ( 2) 41.406377291 ( 2) 41.438561264 ( 2) 41.438600107 ( 2) 41.445801365 ( 2) 41.574534000 ( 2) 41.594447977 ( 2) 41.594481459 ( 2) 89.391629192 ( 2) 92.517111638 ( 2) 92.547931672 ( 2) 92.547933366 ( 2) 93.601610875 ( 2) 93.623805253 ( 2) 93.623810272 ( 2) 93.649949984 ( 2) 104.861188824 ( 2) 104.861359339 ( 2) 108.990511327 ( 2) 108.990660354 ( 2) 108.990664277 ( 2) 190.768295078 ( 2) 190.768313714 ( 2) 190.808544465 ( 2) 191.313722286 ( 2) 191.313772971 ( 2) 191.320053592 ( 2) 191.361653783 ( 2) 191.408231875 ( 2) 191.408239412 ( 2) 246.080859796 ( 2) 246.102413245 ( 2) 246.102414476 ( 2) 249.265916947 ( 2) 249.281168424 ( 2) 249.281172753 ( 2) 249.298418837 ( 2) 274.032383985 ( 2) 316.400310381 ( 2) 316.400452801 ( 2) 395.581251370 ( 2) 395.581394149 ( 4) 663.000932351 ( 2) 663.014704540 ( 4) 673.924835743 ( 2) 673.934488048 ( 2) 673.934490899 ( 2) 673.945606964 ( 2) 757.150504477 ( 2) 865.170377726 ( 2) 865.170491578 ( 2) 1442.446782291 ( 6) 1918.698815835 ( 2) 1986.756758796 ( 2) 1986.763738940 ( 4) 2039.949224518 ( 2) 2039.954030999 ( 4) 2039.959742936 ( 2) 2179.361707445 ( 4) 4483.651605428 ( 2) 5089.192151184 ( 4) 5588.623800100 ( 6) 9730.015550744 ( 2) 11078.318533499 ( 4) 19819.353291334 ( 2) 22669.833206782 ( 4) 23503.390669268 ( 6) 38524.188080725 ( 2) 44278.228127959 ( 4) 72926.091939203 ( 2) 84203.503719849 ( 4) 137309.802828043 ( 2) 159111.195698531 ( 4) 262869.954549659 ( 2) 304712.319366403 ( 4) 526740.180399811 ( 2) 604653.478816823 ( 4) 1158296.004371221 ( 2) 1289864.189806921 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26571116 au (symmetry E1u) - E(HOMO) : -0.36300175 au (symmetry E1u) ------------------------------------------ gap : 0.09729059 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7835436002332545 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7842508634903820 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7835439839718714 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1526.729519190339 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7835436002 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7835436002 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7842508635 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7842508635 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7835439840 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7835439840 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0021650399 0.0000000000 0.0000000000 F -2.0021650399 0.0000000000 0.0000000000 F 0.0000000000 2.0025393074 0.0000000000 F 0.0000000000 -2.0025393074 0.0000000000 F 0.0000000000 0.0000000000 2.0021652429 F 0.0000000000 0.0000000000 -2.0021652429 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.002165 0.000000 F 2 2.002165 4.004330 0.000000 F 1 2.002539 2.831754 2.831754 0.000000 F 2 2.002539 2.831754 2.831754 4.005079 0.000000 F 1 2.002165 2.831489 2.831489 2.831754 2.831754 0.000000 F 2 2.002165 2.831489 2.831489 2.831754 2.831754 4.004330 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002539 bond distance: F 2 U 2.002539 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1526.729519190339 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1526.729519190339 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7835436002 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7835436002 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7842508635 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7842508635 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7835439840 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7835439840 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0021650399 0.0000000000 0.0000000000 F -2.0021650399 0.0000000000 0.0000000000 F 0.0000000000 2.0025393074 0.0000000000 F 0.0000000000 -2.0025393074 0.0000000000 F 0.0000000000 0.0000000000 2.0021652429 F 0.0000000000 0.0000000000 -2.0021652429 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.002165 0.000000 F 2 2.002165 4.004330 0.000000 F 1 2.002539 2.831754 2.831754 0.000000 F 2 2.002539 2.831754 2.831754 4.005079 0.000000 F 1 2.002165 2.831489 2.831489 2.831754 2.831754 0.000000 F 2 2.002165 2.831489 2.831489 2.831754 2.831754 4.004330 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002539 bond distance: F 2 U 2.002539 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1526.729519190339 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.24 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.44 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 40.17 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 22:30:36 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6467244464620 * Heading : atomic start for UF6 Sun Jun 26 22:30:08 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.52% 39.37% 0.01% 0.00% 5min29.971s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.13 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0567864437657590 number of electrons from numerical integration = 145.9999046842205246 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39604 37 -0.02032 E_HOMO...E_LUMO, symmetry 2: 265 -0.36315 266 -0.26586 It. 1 -28650.64625180 2.87D+04 0.00D+00 3.98D-03 5min59.197s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 22:31:07 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.52% 39.37% 0.01% 0.00% 5min28.691s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0567143391430136 number of electrons from numerical integration = 146.0003461310855073 time spent in DFT integration = 13.56 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39584 37 -0.02025 E_HOMO...E_LUMO, symmetry 2: 265 -0.36305 266 -0.26609 >>> Total wall time: 0.00000000s, and total CPU time : 5min55.598s ########## END ITERATION NO. 2 ########## Sun Jun 26 22:31:37 2016 It. 2 -28650.64675364 5.02D-04 -4.73D-04 1.33D-03 5min55.598s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 22:31:37 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.57% 48.07% 0.01% 0.00% 4min58.520s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574366427198356 number of electrons from numerical integration = 146.0003459829229655 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39592 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36304 266 -0.26577 >>> Total wall time: 2min 8.000s, and total CPU time : 5min25.277s ########## END ITERATION NO. 3 ########## Sun Jun 26 22:32:04 2016 It. 3 -28650.64674549 -8.15D-06 3.86D-03 7.66D-03 DIIS 2 5min25.277s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 22:32:04 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.70% 48.32% 0.01% 0.00% 4min58.539s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0567683471228975 number of electrons from numerical integration = 146.0003461087179915 time spent in DFT integration = 13.71 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 0.00000000s, and total CPU time : 5min23.910s ########## END ITERATION NO. 4 ########## Sun Jun 26 22:32:32 2016 It. 4 -28650.64675364 8.15D-06 -3.73D-03 1.36D-03 DIIS 3 5min23.910s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 22:32:32 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.60% 50.13% 0.01% 0.00% 4min50.500s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568387667668731 number of electrons from numerical integration = 146.0003460941782691 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 0.00000000s, and total CPU time : 5min17.170s ########## END ITERATION NO. 5 ########## Sun Jun 26 22:32:58 2016 It. 5 -28650.64675394 3.04D-07 4.56D-04 2.05D-04 DIIS 4 5min17.170s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 22:32:58 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.46% 51.56% 0.01% 0.00% 4min43.129s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568126368420963 number of electrons from numerical integration = 146.0003460980749992 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 0.00000000s, and total CPU time : 5min 9.339s ########## END ITERATION NO. 6 ########## Sun Jun 26 22:33:24 2016 It. 6 -28650.64675395 5.60D-09 -6.12D-05 5.86D-05 DIIS 5 5min 9.339s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 22:33:24 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.77% 51.80% 0.02% 0.00% 4min31.414s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568154507174086 number of electrons from numerical integration = 146.0003460992220141 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 0.00000000s, and total CPU time : 4min57.154s ########## END ITERATION NO. 7 ########## Sun Jun 26 22:33:49 2016 It. 7 -28650.64675395 8.44D-10 -2.53D-05 4.43D-06 DIIS 6 4min57.154s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 22:33:49 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 37.40% 51.64% 0.04% 0.00% 4min10.852s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568129421993717 number of electrons from numerical integration = 146.0003460991002555 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 0.00000000s, and total CPU time : 4min35.410s ########## END ITERATION NO. 8 ########## Sun Jun 26 22:34:13 2016 It. 8 -28650.64675395 -1.42D-10 -1.05D-06 1.18D-06 DIIS 7 4min35.410s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 22:34:13 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 39.18% 51.21% 0.06% 0.00% 4min 4.332s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568139496257345 number of electrons from numerical integration = 146.0003460991470945 time spent in DFT integration = 13.56 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 2min 8.000s, and total CPU time : 4min29.792s ########## END ITERATION NO. 9 ########## Sun Jun 26 22:34:35 2016 It. 9 -28650.64675395 1.75D-10 4.39D-07 1.08D-06 DIIS 8 4min29.792s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 22:34:35 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.66% 50.59% 0.06% 0.00% 3min59.004s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568139399795200 number of electrons from numerical integration = 146.0003460991519262 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 0.00000000s, and total CPU time : 4min23.658s ########## END ITERATION NO. 10 ########## Sun Jun 26 22:34:58 2016 It. 10 -28650.64675395 -6.55D-11 3.08D-07 3.32D-07 DIIS 9 4min23.658s LL Sun Jun 26 ########## START ITERATION NO. 11 ########## Sun Jun 26 22:34:58 2016 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 44.63% 48.74% 0.08% 0.00% 3min46.105s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568136797734269 number of electrons from numerical integration = 146.0003460991443660 time spent in DFT integration = 13.63 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min10.778s ########## END ITERATION NO. 11 ########## Sun Jun 26 22:35:19 2016 It. 11 -28650.64675395 5.82D-11 -1.19D-07 4.48D-08 DIIS 9 4min10.778s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64625180 2.87D+04 0.00D+00 3.98D-03 5min59.197s LL Sun Jun 26 It. 2 -28650.64675364 5.02D-04 -4.73D-04 1.33D-03 5min55.598s LL Sun Jun 26 It. 3 -28650.64674549 -8.15D-06 3.86D-03 7.66D-03 DIIS 2 5min25.277s LL Sun Jun 26 It. 4 -28650.64675364 8.15D-06 -3.73D-03 1.36D-03 DIIS 3 5min23.910s LL Sun Jun 26 It. 5 -28650.64675394 3.04D-07 4.56D-04 2.05D-04 DIIS 4 5min17.170s LL Sun Jun 26 It. 6 -28650.64675395 5.60D-09 -6.12D-05 5.86D-05 DIIS 5 5min 9.339s LL Sun Jun 26 It. 7 -28650.64675395 8.44D-10 -2.53D-05 4.43D-06 DIIS 6 4min57.154s LL Sun Jun 26 It. 8 -28650.64675395 -1.42D-10 -1.05D-06 1.18D-06 DIIS 7 4min35.410s LL Sun Jun 26 It. 9 -28650.64675395 1.75D-10 4.39D-07 1.08D-06 DIIS 8 4min29.792s LL Sun Jun 26 It. 10 -28650.64675395 -6.55D-11 3.08D-07 3.32D-07 DIIS 9 4min23.658s LL Sun Jun 26 It. 11 -28650.64675395 5.82D-11 -1.19D-07 4.48D-08 DIIS 9 4min10.778s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 11 iterations. * Average elapsed time per iteration: LL : 23.27272727s TOTAL ENERGY ------------ Electronic energy : -30177.376273138208 Other contributions to the total energy Nuclear repulsion energy : 1526.729519190339 Sum of all contributions to the energy Total energy : -28650.646753947869 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.295554404 ( 2) -792.594936945 ( 2) -200.325702226 ( 2) -134.950578412 ( 2) -134.950576710 ( 2) -128.441101663 ( 2) -128.440067879 ( 2) -128.440065707 ( 2) -51.208502922 ( 2) -27.788201976 ( 2) -27.788197996 ( 2) -26.251518899 ( 2) -26.248591924 ( 2) -26.248587108 ( 2) -24.342674647 ( 2) -24.342669945 ( 2) -24.342558785 ( 2) -11.534989347 ( 2) -3.992370340 ( 2) -3.992366885 ( 2) -3.696618238 ( 2) -3.695393844 ( 2) -3.695389060 ( 2) -1.878269035 ( 2) -1.121412073 ( 2) -1.121308529 ( 2) -1.104290999 ( 2) -0.477043420 ( 2) -0.476945993 ( 2) -0.456385420 ( 2) -0.456329317 ( 2) -0.453919198 ( 2) -0.433271827 ( 2) -0.397020730 ( 2) -0.395974193 ( 2) -0.395935195 ( 2) * Virtual eigenvalues, f = 0.0000 -0.020244061 ( 2) -0.016207433 ( 2) -0.016184335 ( 2) 0.001785953 ( 2) 0.121081725 ( 2) 0.121083809 ( 2) 0.129526957 ( 2) 0.129539049 ( 2) 0.130235160 ( 2) 0.131520337 ( 2) 0.272786677 ( 2) 0.272942616 ( 2) 0.470810348 ( 2) 0.577896277 ( 2) 0.577898644 ( 2) 0.603754071 ( 2) 0.604068843 ( 2) 0.604080010 ( 2) 0.654341090 ( 2) 0.654371400 ( 2) 0.657035527 ( 2) 0.802600443 ( 2) 0.802602373 ( 2) 0.816507854 ( 2) 0.821205985 ( 2) 0.821240892 ( 2) 0.829009202 ( 2) 0.975847361 ( 2) 0.975883414 ( 2) 0.990112955 ( 2) 1.037730824 ( 2) 1.037883130 ( 2) 1.037946879 ( 2) 1.256784762 ( 2) 1.256910245 ( 2) 1.324374148 ( 2) 1.669936204 ( 2) 1.815253632 ( 2) 1.815507729 ( 2) 2.830799782 ( 2) 2.830809816 ( 2) 2.833524236 ( 2) 2.929466470 ( 2) 2.930874075 ( 2) 2.930877783 ( 2) 2.970263599 ( 2) 3.183851749 ( 2) 3.183891006 ( 2) 3.295967078 ( 2) 3.296017898 ( 2) 3.302430515 ( 2) 3.303739356 ( 2) 3.303781917 ( 2) 3.315506031 ( 2) 3.315705620 ( 2) 3.315715368 ( 2) 3.351589149 ( 2) 3.401983576 ( 2) 3.402158314 ( 2) 3.458150346 ( 2) 3.458333877 ( 4) 3.582487386 ( 2) 3.664765327 ( 2) 3.664769417 ( 2) 3.664896942 ( 2) 3.726531916 ( 2) 3.726550899 ( 2) 3.765964940 ( 2) 3.830470175 ( 2) 3.889406063 ( 2) 3.889890559 ( 2) 4.116770719 ( 2) 4.116945437 ( 2) 4.117127266 ( 2) 4.710193717 ( 2) 4.710905806 ( 2) 5.874496800 ( 2) 5.874756068 ( 2) 6.158345354 ( 2) 7.885322891 ( 2) 10.828629645 ( 2) 10.828640180 ( 2) 10.834995328 ( 2) 10.916440800 ( 2) 10.922392571 ( 2) 10.922396973 ( 2) 11.050599866 ( 2) 11.349016348 ( 2) 11.349221897 ( 2) 12.951634604 ( 2) 12.951678066 ( 2) 13.363549568 ( 2) 13.585705562 ( 2) 13.585832850 ( 2) 27.044088382 ( 2) 27.044280972 ( 2) 27.311453496 ( 2) 36.926776056 ( 2) 38.862049112 ( 2) 38.862092290 ( 2) 40.118361245 ( 2) 40.265172902 ( 2) 40.265247469 ( 2) 41.341125126 ( 2) 41.341150435 ( 2) 41.373908248 ( 2) 41.391115057 ( 2) 41.426436386 ( 2) 41.426449045 ( 2) 41.526377984 ( 2) 41.744205987 ( 2) 41.744324718 ( 2) 105.324647529 ( 2) 105.324675118 ( 2) 108.589525581 ( 2) 108.589535451 ( 2) 108.591681407 ( 2) 109.022636102 ( 2) 109.022852857 ( 2) 109.134769512 ( 2) 141.239742156 ( 2) 190.766330774 ( 2) 190.775559697 ( 2) 190.775586183 ( 2) 191.268832942 ( 2) 191.301110932 ( 2) 191.301146948 ( 2) 191.359326422 ( 2) 191.469342858 ( 2) 191.469391012 ( 2) 263.929724768 ( 2) 263.929750948 ( 2) 271.786235114 ( 2) 271.869115293 ( 2) 271.869149317 ( 2) 395.507697024 ( 2) 395.507820106 ( 2) 395.704434705 ( 2) 451.091480548 ( 2) 624.944627288 ( 2) 624.944647150 ( 2) 643.851539877 ( 2) 643.915798642 ( 2) 643.915824054 ( 2) 1245.197125742 ( 2) 1429.712552757 ( 4) 1442.384870458 ( 4) 1442.549606413 ( 2) 1477.147439682 ( 2) 1477.196433579 ( 4) 3053.269155497 ( 2) 3214.906739911 ( 4) 3339.939617245 ( 2) 3339.974251050 ( 4) 5588.578925037 ( 4) 5588.697701352 ( 2) 6722.646724785 ( 2) 7187.983661742 ( 4) 7531.166181925 ( 2) 7531.187915325 ( 4) 13398.557159079 ( 2) 16236.825535240 ( 4) 17223.641879319 ( 6) 23503.369634328 ( 4) 23503.425344392 ( 2) 24635.939482439 ( 2) 39128.988732152 ( 4) 42422.081401399 ( 6) 42755.394780878 ( 2) 71494.874089972 ( 2) 117125.006544263 ( 2) 190541.640976126 ( 2) 311475.455310367 ( 2) 518823.470763394 ( 2) 898377.959806318 ( 2) 1699492.868638404 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.457588672 ( 2) -625.083300167 ( 4) -187.481702856 ( 2) -155.364058993 ( 2) -155.364056605 ( 2) -45.413190395 ( 2) -37.038868787 ( 2) -37.038864740 ( 2) -24.342672726 ( 4) -24.342559322 ( 2) -14.095059891 ( 2) -14.092273431 ( 2) -14.092268582 ( 2) -13.698340467 ( 2) -13.695811893 ( 2) -13.695810615 ( 2) -13.694252719 ( 2) -9.284305136 ( 2) -7.297412080 ( 2) -7.297410473 ( 2) -1.275215300 ( 2) -1.160971098 ( 2) -1.160837651 ( 2) -1.040658248 ( 2) -0.827177940 ( 2) -0.827168262 ( 2) -0.443288637 ( 2) -0.442372111 ( 2) -0.442356259 ( 2) -0.426210629 ( 2) -0.426171472 ( 2) -0.426026448 ( 2) -0.403237589 ( 2) -0.363065198 ( 2) -0.363062914 ( 2) * Virtual eigenvalues, f = 0.0000 -0.265807878 ( 2) -0.233529825 ( 2) -0.233518233 ( 2) -0.227145971 ( 2) -0.182927395 ( 2) -0.182893625 ( 2) -0.179660873 ( 2) 0.016931276 ( 2) 0.018715456 ( 2) 0.018720484 ( 2) 0.145554235 ( 2) 0.151687240 ( 2) 0.151690465 ( 2) 0.159956900 ( 2) 0.179662467 ( 2) 0.179664643 ( 2) 0.179727089 ( 2) 0.199832029 ( 2) 0.208743701 ( 2) 0.208757926 ( 2) 0.381692183 ( 2) 0.440559678 ( 2) 0.440875711 ( 2) 0.440898836 ( 2) 0.463453641 ( 2) 0.484181844 ( 2) 0.484206403 ( 2) 0.649504211 ( 2) 0.658244326 ( 2) 0.658258113 ( 2) 0.773952707 ( 2) 0.773953953 ( 2) 0.774169751 ( 2) 0.808923695 ( 2) 0.812976442 ( 2) 0.812984583 ( 2) 0.916397953 ( 2) 0.924937793 ( 2) 0.927589241 ( 2) 0.927601039 ( 2) 0.963447211 ( 2) 0.991990275 ( 2) 0.992035095 ( 2) 1.227570256 ( 2) 1.306624351 ( 2) 1.306827864 ( 2) 1.472386067 ( 2) 1.573028446 ( 2) 1.573104669 ( 2) 2.769636596 ( 2) 2.769770265 ( 2) 2.770872292 ( 2) 2.839052932 ( 2) 2.848724147 ( 2) 2.848753579 ( 2) 2.942189408 ( 2) 3.050762333 ( 2) 3.050786346 ( 2) 3.051157912 ( 2) 3.085301021 ( 2) 3.090671079 ( 2) 3.090718292 ( 2) 3.150979248 ( 2) 3.151045277 ( 2) 3.156874386 ( 2) 3.351482688 ( 2) 3.351571228 ( 2) 3.399478233 ( 2) 3.399581759 ( 2) 3.399705808 ( 2) 3.443994836 ( 2) 3.666072648 ( 2) 3.666249361 ( 2) 3.668986988 ( 2) 3.687377583 ( 2) 3.688382587 ( 2) 3.688409513 ( 2) 3.950762199 ( 2) 4.030931295 ( 2) 4.031086930 ( 2) 5.930601135 ( 2) 5.946937957 ( 2) 5.947059595 ( 2) 6.034465594 ( 2) 7.300643419 ( 2) 7.300818156 ( 2) 10.329144113 ( 2) 10.363272614 ( 2) 10.363301387 ( 2) 10.472005089 ( 2) 10.495814129 ( 2) 10.495854399 ( 2) 10.507929953 ( 2) 10.927595283 ( 2) 10.927611334 ( 2) 10.933954785 ( 2) 10.935931566 ( 2) 10.938009387 ( 2) 10.938057731 ( 2) 11.175816403 ( 2) 11.175967553 ( 2) 11.177922030 ( 2) 25.143536317 ( 2) 27.137962440 ( 2) 27.137980409 ( 2) 27.138135589 ( 2) 30.185029818 ( 2) 30.185225903 ( 2) 32.881559725 ( 2) 32.925323945 ( 2) 32.925328261 ( 2) 33.284927728 ( 2) 33.318119502 ( 2) 33.318127111 ( 2) 33.351255912 ( 2) 41.393801867 ( 2) 41.393806295 ( 2) 41.406312443 ( 2) 41.438494427 ( 2) 41.438533124 ( 2) 41.445742578 ( 2) 41.574384129 ( 2) 41.594318391 ( 2) 41.594351812 ( 2) 89.391337196 ( 2) 92.516993962 ( 2) 92.547814528 ( 2) 92.547816185 ( 2) 93.601493319 ( 2) 93.623687641 ( 2) 93.623692705 ( 2) 93.649834645 ( 2) 104.860901432 ( 2) 104.861071993 ( 2) 108.990544483 ( 2) 108.990548307 ( 2) 108.990697277 ( 2) 190.768223978 ( 2) 190.768242575 ( 2) 190.808492600 ( 2) 191.313669520 ( 2) 191.313719885 ( 2) 191.320006419 ( 2) 191.361545367 ( 2) 191.408148544 ( 2) 191.408156055 ( 2) 246.080740616 ( 2) 246.102294990 ( 2) 246.102296195 ( 2) 249.265797916 ( 2) 249.281049546 ( 2) 249.281053901 ( 2) 249.298301278 ( 2) 274.032119547 ( 2) 316.400049404 ( 2) 316.400191852 ( 2) 395.581282216 ( 4) 395.581424973 ( 2) 663.000811801 ( 2) 663.014584811 ( 4) 673.924715289 ( 2) 673.934367802 ( 2) 673.934370677 ( 2) 673.945487838 ( 2) 757.150266567 ( 2) 865.170142957 ( 2) 865.170256831 ( 2) 1442.446811237 ( 6) 1918.698603081 ( 2) 1986.756636628 ( 2) 1986.763617333 ( 4) 2039.949102369 ( 2) 2039.953909070 ( 4) 2039.959621692 ( 2) 2179.361497332 ( 4) 4483.651416127 ( 2) 5089.191964304 ( 4) 5588.623827293 ( 6) 9730.015382423 ( 2) 11078.318367587 ( 4) 19819.353139864 ( 2) 22669.833057483 ( 4) 23503.390694143 ( 6) 38524.187940972 ( 2) 44278.227989831 ( 4) 72926.091806542 ( 2) 84203.503588198 ( 4) 137309.802699202 ( 2) 159111.195570230 ( 4) 262869.954422703 ( 2) 304712.319239689 ( 4) 526740.180273759 ( 2) 604653.478690869 ( 4) 1158296.004245711 ( 2) 1289864.189681463 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26580788 au (symmetry E1u) - E(HOMO) : -0.36306291 au (symmetry E1u) ------------------------------------------ gap : 0.09725504 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7835436002332545 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7828366499280088 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7835439839718714 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1526.919751443289 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7835436002 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7835436002 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7828366499 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7828366499 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7835439840 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7835439840 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0021650399 0.0000000000 0.0000000000 F -2.0021650399 0.0000000000 0.0000000000 F 0.0000000000 2.0017909379 0.0000000000 F 0.0000000000 -2.0017909379 0.0000000000 F 0.0000000000 0.0000000000 2.0021652429 F 0.0000000000 0.0000000000 -2.0021652429 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.002165 0.000000 F 2 2.002165 4.004330 0.000000 F 1 2.001791 2.831224 2.831224 0.000000 F 2 2.001791 2.831224 2.831224 4.003582 0.000000 F 1 2.002165 2.831489 2.831489 2.831225 2.831225 0.000000 F 2 2.002165 2.831489 2.831489 2.831225 2.831225 4.004330 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.001791 bond distance: F 2 U 2.001791 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1526.919751443289 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1526.919751443289 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7835436002 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7835436002 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7828366499 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7828366499 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7835439840 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7835439840 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0021650399 0.0000000000 0.0000000000 F -2.0021650399 0.0000000000 0.0000000000 F 0.0000000000 2.0017909379 0.0000000000 F 0.0000000000 -2.0017909379 0.0000000000 F 0.0000000000 0.0000000000 2.0021652429 F 0.0000000000 0.0000000000 -2.0021652429 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.002165 0.000000 F 2 2.002165 4.004330 0.000000 F 1 2.001791 2.831224 2.831224 0.000000 F 2 2.001791 2.831224 2.831224 4.003582 0.000000 F 1 2.002165 2.831489 2.831489 2.831225 2.831225 0.000000 F 2 2.002165 2.831489 2.831489 2.831225 2.831225 4.004330 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.001791 bond distance: F 2 U 2.001791 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1526.919751443289 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 29.77 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 38.77 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 22:35:25 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6467539478108 * Heading : atomic start for UF6 Sun Jun 26 22:34:58 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.52% 39.36% 0.01% 0.00% 5min29.844s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574699060348394 number of electrons from numerical integration = 146.0007873232160875 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39584 37 -0.02015 E_HOMO...E_LUMO, symmetry 2: 265 -0.36290 266 -0.26566 It. 1 -28650.64722726 2.87D+04 0.00D+00 4.89D-03 6min 2.151s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 22:35:56 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.52% 39.36% 0.01% 0.00% 5min29.820s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0575421092149782 number of electrons from numerical integration = 146.0003460377322426 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39584 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36293 266 -0.26543 >>> Total wall time: 0.00000000s, and total CPU time : 5min57.422s ########## END ITERATION NO. 2 ########## Sun Jun 26 22:36:26 2016 It. 2 -28650.64672369 -5.04D-04 -6.84D-04 1.97D-03 5min57.422s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 22:36:26 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.33% 47.73% 0.01% 0.00% 5min 0.074s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568281437875839 number of electrons from numerical integration = 146.0003461860000584 time spent in DFT integration = 13.58 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39590 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26580 >>> Total wall time: 2min 8.000s, and total CPU time : 5min26.309s ########## END ITERATION NO. 3 ########## Sun Jun 26 22:36:54 2016 It. 3 -28650.64671111 -1.26D-05 -3.84D-03 9.29D-03 DIIS 2 5min26.309s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 22:36:54 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.38% 48.09% 0.01% 0.00% 4min59.762s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0576015644301151 number of electrons from numerical integration = 146.0003460384023413 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26570 >>> Total wall time: 0.00000000s, and total CPU time : 5min25.309s ########## END ITERATION NO. 4 ########## Sun Jun 26 22:37:21 2016 It. 4 -28650.64672338 1.23D-05 4.35D-03 2.62D-03 DIIS 3 5min25.309s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 22:37:21 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.75% 49.42% 0.01% 0.00% 4min54.293s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574092196844731 number of electrons from numerical integration = 146.0003460760688938 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26571 >>> Total wall time: 0.00000000s, and total CPU time : 5min19.880s ########## END ITERATION NO. 5 ########## Sun Jun 26 22:37:48 2016 It. 5 -28650.64672442 1.04D-06 -1.14D-03 3.63D-04 DIIS 4 5min19.880s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 22:37:48 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 27.89% 50.90% 0.01% 0.00% 4min45.816s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574438299904614 number of electrons from numerical integration = 146.0003460708344960 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26571 >>> Total wall time: 0.00000000s, and total CPU time : 5min10.550s ########## END ITERATION NO. 6 ########## Sun Jun 26 22:38:15 2016 It. 6 -28650.64672445 2.24D-08 1.03D-04 7.64D-05 DIIS 5 5min10.550s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 22:38:15 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.15% 51.85% 0.02% 0.00% 4min33.637s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574407449352066 number of electrons from numerical integration = 146.0003460695853903 time spent in DFT integration = 13.60 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26571 >>> Total wall time: 0.00000000s, and total CPU time : 4min57.935s ########## END ITERATION NO. 7 ########## Sun Jun 26 22:38:40 2016 It. 7 -28650.64672445 1.10D-09 2.56D-05 5.29D-06 DIIS 6 4min57.935s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 22:38:40 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.87% 51.70% 0.04% 0.00% 4min13.027s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574436185137301 number of electrons from numerical integration = 146.0003460697695914 time spent in DFT integration = 13.77 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26571 >>> Total wall time: 2min 8.000s, and total CPU time : 4min38.458s ########## END ITERATION NO. 8 ########## Sun Jun 26 22:39:03 2016 It. 8 -28650.64672445 -4.37D-11 -1.79D-06 1.68D-06 DIIS 7 4min38.458s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 22:39:03 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.16% 50.91% 0.07% 0.00% 4min 1.809s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574421219002943 number of electrons from numerical integration = 146.0003460696906359 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26571 >>> Total wall time: 0.00000000s, and total CPU time : 4min25.721s ########## END ITERATION NO. 9 ########## Sun Jun 26 22:39:26 2016 It. 9 -28650.64672445 -4.84D-10 -3.59D-07 4.58D-07 DIIS 8 4min25.721s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 22:39:26 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.66% 49.16% 0.08% 0.00% 3min49.547s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574426576152973 number of electrons from numerical integration = 146.0003460697053015 time spent in DFT integration = 13.64 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min14.762s ########## END ITERATION NO. 10 ########## Sun Jun 26 22:39:47 2016 It. 10 -28650.64672445 -9.82D-11 2.01D-07 8.49D-08 DIIS 8 4min14.762s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64722726 2.87D+04 0.00D+00 4.89D-03 6min 2.151s LL Sun Jun 26 It. 2 -28650.64672369 -5.04D-04 -6.84D-04 1.97D-03 5min57.422s LL Sun Jun 26 It. 3 -28650.64671111 -1.26D-05 -3.84D-03 9.29D-03 DIIS 2 5min26.309s LL Sun Jun 26 It. 4 -28650.64672338 1.23D-05 4.35D-03 2.62D-03 DIIS 3 5min25.309s LL Sun Jun 26 It. 5 -28650.64672442 1.04D-06 -1.14D-03 3.63D-04 DIIS 4 5min19.880s LL Sun Jun 26 It. 6 -28650.64672445 2.24D-08 1.03D-04 7.64D-05 DIIS 5 5min10.550s LL Sun Jun 26 It. 7 -28650.64672445 1.10D-09 2.56D-05 5.29D-06 DIIS 6 4min57.935s LL Sun Jun 26 It. 8 -28650.64672445 -4.37D-11 -1.79D-06 1.68D-06 DIIS 7 4min38.458s LL Sun Jun 26 It. 9 -28650.64672445 -4.84D-10 -3.59D-07 4.58D-07 DIIS 8 4min25.721s LL Sun Jun 26 It. 10 -28650.64672445 -9.82D-11 2.01D-07 8.49D-08 DIIS 8 4min14.762s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30177.566475889435 Other contributions to the total energy Nuclear repulsion energy : 1526.919751443289 Sum of all contributions to the energy Total energy : -28650.646724446146 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.295430111 ( 2) -792.594814786 ( 2) -200.325582949 ( 2) -134.950458880 ( 2) -134.950457176 ( 2) -128.440982431 ( 2) -128.439948357 ( 2) -128.439946182 ( 2) -51.208385202 ( 2) -27.788084559 ( 2) -27.788080574 ( 2) -26.251402195 ( 2) -26.248474302 ( 2) -26.248469480 ( 2) -24.342697549 ( 2) -24.342586214 ( 2) -24.342581698 ( 2) -11.534875919 ( 2) -3.992260577 ( 2) -3.992257116 ( 2) -3.696508141 ( 2) -3.695285254 ( 2) -3.695280461 ( 2) -1.878197581 ( 2) -1.121438147 ( 2) -1.121334078 ( 2) -1.104288295 ( 2) -0.477063297 ( 2) -0.476965670 ( 2) -0.456419993 ( 2) -0.456364890 ( 2) -0.453953720 ( 2) -0.433253608 ( 2) -0.397022791 ( 2) -0.395976895 ( 2) -0.395936663 ( 2) * Virtual eigenvalues, f = 0.0000 -0.020223987 ( 2) -0.016087510 ( 2) -0.016064359 ( 2) 0.001904484 ( 2) 0.121104354 ( 2) 0.121106277 ( 2) 0.129526528 ( 2) 0.129538574 ( 2) 0.130267150 ( 2) 0.131520184 ( 2) 0.273010699 ( 2) 0.273166810 ( 2) 0.470817645 ( 2) 0.577923131 ( 2) 0.577925496 ( 2) 0.603773078 ( 2) 0.604087508 ( 2) 0.604099121 ( 2) 0.654322008 ( 2) 0.654351986 ( 2) 0.657014862 ( 2) 0.802601765 ( 2) 0.802603879 ( 2) 0.816525867 ( 2) 0.821175707 ( 2) 0.821211022 ( 2) 0.828888703 ( 2) 0.975962479 ( 2) 0.975998578 ( 2) 0.990233173 ( 2) 1.037913661 ( 2) 1.038078881 ( 2) 1.038124950 ( 2) 1.256927224 ( 2) 1.257052648 ( 2) 1.324535596 ( 2) 1.670217938 ( 2) 1.815553010 ( 2) 1.815806759 ( 2) 2.830843996 ( 2) 2.830853983 ( 2) 2.833571108 ( 2) 2.929540540 ( 2) 2.930948192 ( 2) 2.930951866 ( 2) 2.970224118 ( 2) 3.183940176 ( 2) 3.183978851 ( 2) 3.296084008 ( 2) 3.296135070 ( 2) 3.302490211 ( 2) 3.303816442 ( 2) 3.303858543 ( 2) 3.315632673 ( 2) 3.315832476 ( 2) 3.315841804 ( 2) 3.351576422 ( 2) 3.401791659 ( 2) 3.401967300 ( 2) 3.458231702 ( 2) 3.458416795 ( 4) 3.582792363 ( 2) 3.664888214 ( 2) 3.664892532 ( 2) 3.665009923 ( 2) 3.726678647 ( 2) 3.726697055 ( 2) 3.765839095 ( 2) 3.830616811 ( 2) 3.889232360 ( 2) 3.889710057 ( 2) 4.117126670 ( 2) 4.117378872 ( 2) 4.117471111 ( 2) 4.711033257 ( 2) 4.711745196 ( 2) 5.874835190 ( 2) 5.875094756 ( 2) 6.158493135 ( 2) 7.886096629 ( 2) 10.828690734 ( 2) 10.828701241 ( 2) 10.835056778 ( 2) 10.916530478 ( 2) 10.922482312 ( 2) 10.922486689 ( 2) 11.050635177 ( 2) 11.349316713 ( 2) 11.349522016 ( 2) 12.951803345 ( 2) 12.951846906 ( 2) 13.363697447 ( 2) 13.585944553 ( 2) 13.586072245 ( 2) 27.044367551 ( 2) 27.044560350 ( 2) 27.311679495 ( 2) 36.927419353 ( 2) 38.862214337 ( 2) 38.862257663 ( 2) 40.118502134 ( 2) 40.265363231 ( 2) 40.265438090 ( 2) 41.341178905 ( 2) 41.341204233 ( 2) 41.373961531 ( 2) 41.391191446 ( 2) 41.426513883 ( 2) 41.426526555 ( 2) 41.526404854 ( 2) 41.744419450 ( 2) 41.744537899 ( 2) 105.324796407 ( 2) 105.324824137 ( 2) 108.589627166 ( 2) 108.589636661 ( 2) 108.591822216 ( 2) 109.022948721 ( 2) 109.023165295 ( 2) 109.134984700 ( 2) 141.240315636 ( 2) 190.766383363 ( 2) 190.775625063 ( 2) 190.775651390 ( 2) 191.268871435 ( 2) 191.301167765 ( 2) 191.301203753 ( 2) 191.359364220 ( 2) 191.469484522 ( 2) 191.469532581 ( 2) 263.929872320 ( 2) 263.929898610 ( 2) 271.786372490 ( 2) 271.869268164 ( 2) 271.869302349 ( 2) 395.507909484 ( 2) 395.508032707 ( 2) 395.704627366 ( 2) 451.091997431 ( 2) 624.944769511 ( 2) 624.944789461 ( 2) 643.851674500 ( 2) 643.915944624 ( 2) 643.915970162 ( 2) 1245.197585618 ( 2) 1429.712690100 ( 4) 1442.385050451 ( 4) 1442.549771804 ( 2) 1477.147572136 ( 2) 1477.196574649 ( 4) 3053.269554877 ( 2) 3214.906874281 ( 4) 3339.939747715 ( 2) 3339.974387271 ( 4) 5588.579058040 ( 4) 5588.697824355 ( 2) 6722.647060756 ( 2) 7187.983792606 ( 4) 7531.166310297 ( 2) 7531.188047280 ( 4) 13398.557436459 ( 2) 16236.825663046 ( 4) 17223.642005819 ( 6) 23503.369703756 ( 4) 23503.425409172 ( 2) 24635.939712183 ( 2) 39128.988858035 ( 4) 42422.081526832 ( 6) 42755.394975390 ( 2) 71494.874259975 ( 2) 117125.006697855 ( 2) 190541.641119008 ( 2) 311475.455446337 ( 2) 518823.470894957 ( 2) 898377.959935121 ( 2) 1699492.868765370 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.457466093 ( 2) -625.083178000 ( 4) -187.481583394 ( 2) -155.363939839 ( 2) -155.363937448 ( 2) -45.413072657 ( 2) -37.038751372 ( 2) -37.038747320 ( 2) -24.342697880 ( 2) -24.342584470 ( 4) -14.094943258 ( 2) -14.092155947 ( 2) -14.092151093 ( 2) -13.698223995 ( 2) -13.695694677 ( 2) -13.695693387 ( 2) -13.694135000 ( 2) -9.284192113 ( 2) -7.297300292 ( 2) -7.297298683 ( 2) -1.275228680 ( 2) -1.161024712 ( 2) -1.160891261 ( 2) -1.040582418 ( 2) -0.827091753 ( 2) -0.827082085 ( 2) -0.443306679 ( 2) -0.442392279 ( 2) -0.442376641 ( 2) -0.426220918 ( 2) -0.426198368 ( 2) -0.426042544 ( 2) -0.403214762 ( 2) -0.363004027 ( 2) -0.363001751 ( 2) * Virtual eigenvalues, f = 0.0000 -0.265711161 ( 2) -0.233418570 ( 2) -0.233406962 ( 2) -0.227041676 ( 2) -0.182786254 ( 2) -0.182752679 ( 2) -0.179528864 ( 2) 0.016937817 ( 2) 0.018720874 ( 2) 0.018725889 ( 2) 0.145581854 ( 2) 0.151704879 ( 2) 0.151708093 ( 2) 0.159968351 ( 2) 0.179667119 ( 2) 0.179669218 ( 2) 0.179731700 ( 2) 0.199840343 ( 2) 0.208750751 ( 2) 0.208764973 ( 2) 0.381703205 ( 2) 0.440601786 ( 2) 0.440918300 ( 2) 0.440940077 ( 2) 0.463506051 ( 2) 0.484226808 ( 2) 0.484251363 ( 2) 0.649511759 ( 2) 0.658252653 ( 2) 0.658266493 ( 2) 0.773976943 ( 2) 0.773978187 ( 2) 0.774193483 ( 2) 0.808962162 ( 2) 0.813009804 ( 2) 0.813017926 ( 2) 0.916422271 ( 2) 0.925003843 ( 2) 0.927655743 ( 2) 0.927667561 ( 2) 0.963478677 ( 2) 0.992004553 ( 2) 0.992049429 ( 2) 1.227959342 ( 2) 1.306919541 ( 2) 1.307123622 ( 2) 1.472374566 ( 2) 1.573159013 ( 2) 1.573235772 ( 2) 2.769664558 ( 2) 2.769829857 ( 2) 2.770906564 ( 2) 2.839237987 ( 2) 2.848912288 ( 2) 2.848941398 ( 2) 2.942242168 ( 2) 3.050799945 ( 2) 3.050823542 ( 2) 3.051195118 ( 2) 3.085284936 ( 2) 3.090662012 ( 2) 3.090708624 ( 2) 3.151102285 ( 2) 3.151167172 ( 2) 3.156981061 ( 2) 3.351469877 ( 2) 3.351558459 ( 2) 3.399445331 ( 2) 3.399606818 ( 2) 3.399665318 ( 2) 3.444068805 ( 2) 3.666304106 ( 2) 3.666467449 ( 2) 3.669240866 ( 2) 3.687482791 ( 2) 3.688488015 ( 2) 3.688516290 ( 2) 3.951084578 ( 2) 4.031206556 ( 2) 4.031363819 ( 2) 5.930609118 ( 2) 5.946943909 ( 2) 5.947064770 ( 2) 6.034702871 ( 2) 7.300926828 ( 2) 7.301101103 ( 2) 10.329249997 ( 2) 10.363359095 ( 2) 10.363387684 ( 2) 10.472111993 ( 2) 10.495902939 ( 2) 10.495943006 ( 2) 10.508001861 ( 2) 10.927657081 ( 2) 10.927673426 ( 2) 10.934007678 ( 2) 10.935989109 ( 2) 10.938069576 ( 2) 10.938117569 ( 2) 11.176058325 ( 2) 11.176197857 ( 2) 11.178173267 ( 2) 25.143846107 ( 2) 27.137927879 ( 2) 27.138081767 ( 2) 27.138101952 ( 2) 30.185341100 ( 2) 30.185537039 ( 2) 32.881674175 ( 2) 32.925434426 ( 2) 32.925438688 ( 2) 33.285042292 ( 2) 33.318231187 ( 2) 33.318238706 ( 2) 33.351365588 ( 2) 41.393878256 ( 2) 41.393882898 ( 2) 41.406377291 ( 2) 41.438561271 ( 2) 41.438600100 ( 2) 41.445801364 ( 2) 41.574534000 ( 2) 41.594447982 ( 2) 41.594481454 ( 2) 89.391629192 ( 2) 92.517111638 ( 2) 92.547931673 ( 2) 92.547933366 ( 2) 93.601610875 ( 2) 93.623805254 ( 2) 93.623810271 ( 2) 93.649949984 ( 2) 104.861188853 ( 2) 104.861359311 ( 2) 108.990511361 ( 2) 108.990660337 ( 2) 108.990664260 ( 2) 190.768295081 ( 2) 190.768313711 ( 2) 190.808544465 ( 2) 191.313722295 ( 2) 191.313772962 ( 2) 191.320053592 ( 2) 191.361653783 ( 2) 191.408231876 ( 2) 191.408239410 ( 2) 246.080859796 ( 2) 246.102413245 ( 2) 246.102414476 ( 2) 249.265916947 ( 2) 249.281168425 ( 2) 249.281172752 ( 2) 249.298418837 ( 2) 274.032383985 ( 2) 316.400310405 ( 2) 316.400452777 ( 2) 395.581251402 ( 2) 395.581394122 ( 4) 663.000932351 ( 2) 663.014704540 ( 4) 673.924835743 ( 2) 673.934488048 ( 2) 673.934490898 ( 2) 673.945606964 ( 2) 757.150504477 ( 2) 865.170377745 ( 2) 865.170491559 ( 2) 1442.446782321 ( 6) 1918.698815835 ( 2) 1986.756758796 ( 2) 1986.763738940 ( 4) 2039.949224518 ( 2) 2039.954030999 ( 4) 2039.959742936 ( 2) 2179.361707460 ( 4) 4483.651605428 ( 2) 5089.192151194 ( 4) 5588.623800128 ( 6) 9730.015550744 ( 2) 11078.318533507 ( 4) 19819.353291335 ( 2) 22669.833206788 ( 4) 23503.390669294 ( 6) 38524.188080727 ( 2) 44278.228127964 ( 4) 72926.091939206 ( 2) 84203.503719851 ( 4) 137309.802828044 ( 2) 159111.195698532 ( 4) 262869.954549664 ( 2) 304712.319366399 ( 4) 526740.180399824 ( 2) 604653.478816821 ( 4) 1158296.004371239 ( 2) 1289864.189806916 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26571116 au (symmetry E1u) - E(HOMO) : -0.36300175 au (symmetry E1u) ------------------------------------------ gap : 0.09729059 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7835436002332545 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7835437567091952 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7842510907530578 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1526.729519200234 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7835436002 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7835436002 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7835437567 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7835437567 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7842510908 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7842510908 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0021650399 0.0000000000 0.0000000000 F -2.0021650399 0.0000000000 0.0000000000 F 0.0000000000 2.0021651227 0.0000000000 F 0.0000000000 -2.0021651227 0.0000000000 F 0.0000000000 0.0000000000 2.0025394277 F 0.0000000000 0.0000000000 -2.0025394277 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.002165 0.000000 F 2 2.002165 4.004330 0.000000 F 1 2.002165 2.831489 2.831489 0.000000 F 2 2.002165 2.831489 2.831489 4.004330 0.000000 F 1 2.002539 2.831754 2.831754 2.831754 2.831754 0.000000 F 2 2.002539 2.831754 2.831754 2.831754 2.831754 4.005079 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002539 bond distance: F 2 U 2.002539 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1526.729519200234 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1526.729519200234 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7835436002 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7835436002 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7835437567 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7835437567 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7842510908 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7842510908 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0021650399 0.0000000000 0.0000000000 F -2.0021650399 0.0000000000 0.0000000000 F 0.0000000000 2.0021651227 0.0000000000 F 0.0000000000 -2.0021651227 0.0000000000 F 0.0000000000 0.0000000000 2.0025394277 F 0.0000000000 0.0000000000 -2.0025394277 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.002165 0.000000 F 2 2.002165 4.004330 0.000000 F 1 2.002165 2.831489 2.831489 0.000000 F 2 2.002165 2.831489 2.831489 4.004330 0.000000 F 1 2.002539 2.831754 2.831754 2.831754 2.831754 0.000000 F 2 2.002539 2.831754 2.831754 2.831754 2.831754 4.005079 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002539 bond distance: F 2 U 2.002539 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1526.729519200234 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.07 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.39 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 22:39:54 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6467244462438 * Heading : atomic start for UF6 Sun Jun 26 22:39:26 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.52% 39.37% 0.01% 0.00% 5min29.961s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0567864437884964 number of electrons from numerical integration = 145.9999046841825248 time spent in DFT integration = 13.60 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39604 37 -0.02032 E_HOMO...E_LUMO, symmetry 2: 265 -0.36315 266 -0.26586 It. 1 -28650.64625180 2.87D+04 0.00D+00 3.98D-03 6min 2.744s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 22:40:25 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.52% 39.37% 0.01% 0.00% 5min29.227s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0567143390868523 number of electrons from numerical integration = 146.0003461310704154 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39584 37 -0.02025 E_HOMO...E_LUMO, symmetry 2: 265 -0.36305 266 -0.26609 >>> Total wall time: 0.00000000s, and total CPU time : 5min55.376s ########## END ITERATION NO. 2 ########## Sun Jun 26 22:40:55 2016 It. 2 -28650.64675364 5.02D-04 -4.73D-04 1.33D-03 5min55.376s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 22:40:55 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.56% 48.07% 0.01% 0.00% 4min59.285s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574366430074633 number of electrons from numerical integration = 146.0003459829083852 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39592 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36304 266 -0.26577 >>> Total wall time: 2min 8.000s, and total CPU time : 5min24.408s ########## END ITERATION NO. 3 ########## Sun Jun 26 22:41:22 2016 It. 3 -28650.64674549 -8.15D-06 3.86D-03 7.66D-03 DIIS 2 5min24.408s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 22:41:22 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.70% 48.32% 0.01% 0.00% 4min58.699s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0567683469377016 number of electrons from numerical integration = 146.0003461087029279 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.254s ########## END ITERATION NO. 4 ########## Sun Jun 26 22:41:50 2016 It. 4 -28650.64675364 8.15D-06 -3.73D-03 1.36D-03 DIIS 3 5min24.254s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 22:41:50 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.60% 50.13% 0.01% 0.00% 4min50.699s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568387668707828 number of electrons from numerical integration = 146.0003460941642004 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 0.00000000s, and total CPU time : 5min17.509s ########## END ITERATION NO. 5 ########## Sun Jun 26 22:42:16 2016 It. 5 -28650.64675394 3.03D-07 4.56D-04 2.05D-04 DIIS 4 5min17.509s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 22:42:16 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.46% 51.56% 0.01% 0.00% 4min43.199s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568126368398225 number of electrons from numerical integration = 146.0003460980600209 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 0.00000000s, and total CPU time : 5min 9.502s ########## END ITERATION NO. 6 ########## Sun Jun 26 22:42:42 2016 It. 6 -28650.64675395 5.61D-09 -6.12D-05 5.86D-05 DIIS 5 5min 9.502s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 22:42:42 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.77% 51.81% 0.02% 0.00% 4min31.477s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568154507519694 number of electrons from numerical integration = 146.0003460992072633 time spent in DFT integration = 13.80 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 0.00000000s, and total CPU time : 4min57.306s ########## END ITERATION NO. 7 ########## Sun Jun 26 22:43:07 2016 It. 7 -28650.64675395 6.58D-10 -2.53D-05 4.43D-06 DIIS 6 4min57.306s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 22:43:07 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 37.41% 51.64% 0.04% 0.00% 4min10.965s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568129422201764 number of electrons from numerical integration = 146.0003460990848225 time spent in DFT integration = 13.71 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 2min 8.000s, and total CPU time : 4min35.351s ########## END ITERATION NO. 8 ########## Sun Jun 26 22:43:31 2016 It. 8 -28650.64675395 -8.00D-11 9.55D-07 1.18D-06 DIIS 7 4min35.351s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 22:43:31 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 39.18% 51.21% 0.06% 0.00% 4min 4.285s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568139496924687 number of electrons from numerical integration = 146.0003460991324005 time spent in DFT integration = 13.73 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 0.00000000s, and total CPU time : 4min29.381s ########## END ITERATION NO. 9 ########## Sun Jun 26 22:43:53 2016 It. 9 -28650.64675395 2.18D-11 5.32D-07 1.08D-06 DIIS 8 4min29.381s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 22:43:53 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.67% 50.59% 0.06% 0.00% 3min59.430s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568139399509846 number of electrons from numerical integration = 146.0003460991368058 time spent in DFT integration = 13.71 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36306 266 -0.26581 >>> Total wall time: 0.00000000s, and total CPU time : 4min23.174s ########## END ITERATION NO. 10 ########## Sun Jun 26 22:44:16 2016 It. 10 -28650.64675395 1.67D-10 -3.57D-07 3.32D-07 DIIS 9 4min23.174s LL Sun Jun 26 ########## START ITERATION NO. 11 ########## Sun Jun 26 22:44:16 2016 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 44.64% 48.73% 0.08% 0.00% 3min46.008s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568136797608076 number of electrons from numerical integration = 146.0003460991295299 time spent in DFT integration = 13.68 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min 9.768s ########## END ITERATION NO. 11 ########## Sun Jun 26 22:44:37 2016 It. 11 -28650.64675395 -3.64D-12 -1.15D-07 4.49D-08 DIIS 9 4min 9.768s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64625180 2.87D+04 0.00D+00 3.98D-03 6min 2.744s LL Sun Jun 26 It. 2 -28650.64675364 5.02D-04 -4.73D-04 1.33D-03 5min55.376s LL Sun Jun 26 It. 3 -28650.64674549 -8.15D-06 3.86D-03 7.66D-03 DIIS 2 5min24.408s LL Sun Jun 26 It. 4 -28650.64675364 8.15D-06 -3.73D-03 1.36D-03 DIIS 3 5min24.254s LL Sun Jun 26 It. 5 -28650.64675394 3.03D-07 4.56D-04 2.05D-04 DIIS 4 5min17.509s LL Sun Jun 26 It. 6 -28650.64675395 5.61D-09 -6.12D-05 5.86D-05 DIIS 5 5min 9.502s LL Sun Jun 26 It. 7 -28650.64675395 6.58D-10 -2.53D-05 4.43D-06 DIIS 6 4min57.306s LL Sun Jun 26 It. 8 -28650.64675395 -8.00D-11 9.55D-07 1.18D-06 DIIS 7 4min35.351s LL Sun Jun 26 It. 9 -28650.64675395 2.18D-11 5.32D-07 1.08D-06 DIIS 8 4min29.381s LL Sun Jun 26 It. 10 -28650.64675395 1.67D-10 -3.57D-07 3.32D-07 DIIS 9 4min23.174s LL Sun Jun 26 It. 11 -28650.64675395 -3.64D-12 -1.15D-07 4.49D-08 DIIS 9 4min 9.768s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 11 iterations. * Average elapsed time per iteration: LL : 23.27272727s TOTAL ENERGY ------------ Electronic energy : -30177.376273147005 Other contributions to the total energy Nuclear repulsion energy : 1526.729519200234 Sum of all contributions to the energy Total energy : -28650.646753946770 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.295554404 ( 2) -792.594936945 ( 2) -200.325702226 ( 2) -134.950578412 ( 2) -134.950576709 ( 2) -128.441101663 ( 2) -128.440067880 ( 2) -128.440065706 ( 2) -51.208502922 ( 2) -27.788201977 ( 2) -27.788197995 ( 2) -26.251518899 ( 2) -26.248591925 ( 2) -26.248587107 ( 2) -24.342674665 ( 2) -24.342669964 ( 2) -24.342558749 ( 2) -11.534989347 ( 2) -3.992370341 ( 2) -3.992366884 ( 2) -3.696618238 ( 2) -3.695393845 ( 2) -3.695389059 ( 2) -1.878269035 ( 2) -1.121412098 ( 2) -1.121308505 ( 2) -1.104290999 ( 2) -0.477043444 ( 2) -0.476945969 ( 2) -0.456385434 ( 2) -0.456329304 ( 2) -0.453919197 ( 2) -0.433271827 ( 2) -0.397020731 ( 2) -0.395974202 ( 2) -0.395935186 ( 2) * Virtual eigenvalues, f = 0.0000 -0.020244061 ( 2) -0.016207439 ( 2) -0.016184329 ( 2) 0.001785953 ( 2) 0.121081725 ( 2) 0.121083810 ( 2) 0.129526954 ( 2) 0.129539052 ( 2) 0.130235160 ( 2) 0.131520337 ( 2) 0.272786640 ( 2) 0.272942653 ( 2) 0.470810348 ( 2) 0.577896277 ( 2) 0.577898645 ( 2) 0.603754071 ( 2) 0.604068840 ( 2) 0.604080012 ( 2) 0.654341082 ( 2) 0.654371407 ( 2) 0.657035527 ( 2) 0.802600443 ( 2) 0.802602374 ( 2) 0.816507854 ( 2) 0.821205976 ( 2) 0.821240901 ( 2) 0.829009202 ( 2) 0.975847352 ( 2) 0.975883422 ( 2) 0.990112955 ( 2) 1.037730818 ( 2) 1.037883116 ( 2) 1.037946899 ( 2) 1.256784732 ( 2) 1.256910276 ( 2) 1.324374148 ( 2) 1.669936204 ( 2) 1.815253570 ( 2) 1.815507790 ( 2) 2.830799780 ( 2) 2.830809818 ( 2) 2.833524236 ( 2) 2.929466470 ( 2) 2.930874074 ( 2) 2.930877784 ( 2) 2.970263599 ( 2) 3.183851739 ( 2) 3.183891016 ( 2) 3.295967065 ( 2) 3.296017910 ( 2) 3.302430514 ( 2) 3.303739345 ( 2) 3.303781927 ( 2) 3.315506031 ( 2) 3.315705618 ( 2) 3.315715370 ( 2) 3.351589149 ( 2) 3.401983534 ( 2) 3.402158356 ( 2) 3.458150346 ( 2) 3.458333877 ( 4) 3.582487386 ( 2) 3.664765326 ( 2) 3.664769418 ( 2) 3.664896942 ( 2) 3.726531911 ( 2) 3.726550904 ( 2) 3.765964938 ( 2) 3.830470175 ( 2) 3.889405947 ( 2) 3.889890678 ( 2) 4.116770693 ( 2) 4.116945401 ( 2) 4.117127327 ( 2) 4.710193546 ( 2) 4.710905978 ( 2) 5.874496737 ( 2) 5.874756131 ( 2) 6.158345354 ( 2) 7.885322891 ( 2) 10.828629642 ( 2) 10.828640183 ( 2) 10.834995328 ( 2) 10.916440800 ( 2) 10.922392570 ( 2) 10.922396974 ( 2) 11.050599866 ( 2) 11.349016298 ( 2) 11.349221946 ( 2) 12.951634593 ( 2) 12.951678076 ( 2) 13.363549568 ( 2) 13.585705531 ( 2) 13.585832880 ( 2) 27.044088335 ( 2) 27.044281018 ( 2) 27.311453496 ( 2) 36.926776058 ( 2) 38.862049101 ( 2) 38.862092300 ( 2) 40.118361245 ( 2) 40.265172885 ( 2) 40.265247487 ( 2) 41.341125120 ( 2) 41.341150441 ( 2) 41.373908248 ( 2) 41.391115057 ( 2) 41.426436383 ( 2) 41.426449048 ( 2) 41.526377984 ( 2) 41.744205958 ( 2) 41.744324746 ( 2) 105.324647522 ( 2) 105.324675125 ( 2) 108.589525579 ( 2) 108.589535453 ( 2) 108.591681407 ( 2) 109.022636050 ( 2) 109.022852910 ( 2) 109.134769512 ( 2) 141.239742160 ( 2) 190.766330773 ( 2) 190.775559690 ( 2) 190.775586189 ( 2) 191.268832942 ( 2) 191.301110923 ( 2) 191.301146956 ( 2) 191.359326422 ( 2) 191.469342846 ( 2) 191.469391023 ( 2) 263.929724762 ( 2) 263.929750954 ( 2) 271.786235114 ( 2) 271.869115285 ( 2) 271.869149325 ( 2) 395.507696994 ( 2) 395.507820135 ( 2) 395.704434705 ( 2) 451.091480548 ( 2) 624.944627283 ( 2) 624.944647155 ( 2) 643.851539877 ( 2) 643.915798635 ( 2) 643.915824060 ( 2) 1245.197125730 ( 2) 1429.712552753 ( 4) 1442.384870436 ( 4) 1442.549606413 ( 2) 1477.147439681 ( 2) 1477.196433574 ( 4) 3053.269155480 ( 2) 3214.906739909 ( 4) 3339.939617245 ( 2) 3339.974251047 ( 4) 5588.578925026 ( 4) 5588.697701352 ( 2) 6722.646724773 ( 2) 7187.983661740 ( 4) 7531.166181925 ( 2) 7531.187915323 ( 4) 13398.557159074 ( 2) 16236.825535239 ( 4) 17223.641879318 ( 6) 23503.369634324 ( 4) 23503.425344391 ( 2) 24635.939482426 ( 2) 39128.988732152 ( 4) 42422.081401400 ( 6) 42755.394780843 ( 2) 71494.874089924 ( 2) 117125.006544216 ( 2) 190541.640976043 ( 2) 311475.455310202 ( 2) 518823.470763214 ( 2) 898377.959806251 ( 2) 1699492.868638439 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.457588672 ( 2) -625.083300167 ( 4) -187.481702856 ( 2) -155.364058993 ( 2) -155.364056605 ( 2) -45.413190395 ( 2) -37.038868788 ( 2) -37.038864739 ( 2) -24.342672707 ( 4) -24.342559285 ( 2) -14.095059891 ( 2) -14.092273432 ( 2) -14.092268581 ( 2) -13.698340467 ( 2) -13.695811893 ( 2) -13.695810615 ( 2) -13.694252719 ( 2) -9.284305136 ( 2) -7.297412080 ( 2) -7.297410472 ( 2) -1.275215300 ( 2) -1.160971130 ( 2) -1.160837619 ( 2) -1.040658248 ( 2) -0.827177943 ( 2) -0.827168260 ( 2) -0.443288637 ( 2) -0.442372115 ( 2) -0.442356255 ( 2) -0.426210644 ( 2) -0.426171465 ( 2) -0.426026442 ( 2) -0.403237589 ( 2) -0.363065198 ( 2) -0.363062913 ( 2) * Virtual eigenvalues, f = 0.0000 -0.265807878 ( 2) -0.233529827 ( 2) -0.233518230 ( 2) -0.227145971 ( 2) -0.182927403 ( 2) -0.182893617 ( 2) -0.179660873 ( 2) 0.016931276 ( 2) 0.018715454 ( 2) 0.018720485 ( 2) 0.145554235 ( 2) 0.151687239 ( 2) 0.151690466 ( 2) 0.159956900 ( 2) 0.179662466 ( 2) 0.179664644 ( 2) 0.179727089 ( 2) 0.199832029 ( 2) 0.208743697 ( 2) 0.208757929 ( 2) 0.381692183 ( 2) 0.440559677 ( 2) 0.440875706 ( 2) 0.440898842 ( 2) 0.463453640 ( 2) 0.484181838 ( 2) 0.484206409 ( 2) 0.649504211 ( 2) 0.658244323 ( 2) 0.658258117 ( 2) 0.773952707 ( 2) 0.773953954 ( 2) 0.774169751 ( 2) 0.808923695 ( 2) 0.812976440 ( 2) 0.812984585 ( 2) 0.916397953 ( 2) 0.924937793 ( 2) 0.927589238 ( 2) 0.927601042 ( 2) 0.963447211 ( 2) 0.991990265 ( 2) 0.992035106 ( 2) 1.227570255 ( 2) 1.306624302 ( 2) 1.306827913 ( 2) 1.472386067 ( 2) 1.573028427 ( 2) 1.573104688 ( 2) 2.769636560 ( 2) 2.769770284 ( 2) 2.770872309 ( 2) 2.839052932 ( 2) 2.848724140 ( 2) 2.848753586 ( 2) 2.942189408 ( 2) 3.050762327 ( 2) 3.050786352 ( 2) 3.051157912 ( 2) 3.085301020 ( 2) 3.090671068 ( 2) 3.090718304 ( 2) 3.150979232 ( 2) 3.151045292 ( 2) 3.156874386 ( 2) 3.351482667 ( 2) 3.351571249 ( 2) 3.399478214 ( 2) 3.399581735 ( 2) 3.399705850 ( 2) 3.443994836 ( 2) 3.666072601 ( 2) 3.666249402 ( 2) 3.668986994 ( 2) 3.687377583 ( 2) 3.688382581 ( 2) 3.688409520 ( 2) 3.950762199 ( 2) 4.030931258 ( 2) 4.031086968 ( 2) 5.930601134 ( 2) 5.946937928 ( 2) 5.947059625 ( 2) 6.034465594 ( 2) 7.300643377 ( 2) 7.300818198 ( 2) 10.329144113 ( 2) 10.363272607 ( 2) 10.363301394 ( 2) 10.472005089 ( 2) 10.495814120 ( 2) 10.495854407 ( 2) 10.507929953 ( 2) 10.927595279 ( 2) 10.927611338 ( 2) 10.933954785 ( 2) 10.935931565 ( 2) 10.938009376 ( 2) 10.938057743 ( 2) 11.175816362 ( 2) 11.175967588 ( 2) 11.177922035 ( 2) 25.143536317 ( 2) 27.137962414 ( 2) 27.137980383 ( 2) 27.138135641 ( 2) 30.185029771 ( 2) 30.185225950 ( 2) 32.881559725 ( 2) 32.925323944 ( 2) 32.925328262 ( 2) 33.284927728 ( 2) 33.318119500 ( 2) 33.318127113 ( 2) 33.351255912 ( 2) 41.393801866 ( 2) 41.393806296 ( 2) 41.406312443 ( 2) 41.438494418 ( 2) 41.438533133 ( 2) 41.445742578 ( 2) 41.574384129 ( 2) 41.594318383 ( 2) 41.594351820 ( 2) 89.391337196 ( 2) 92.516993962 ( 2) 92.547814528 ( 2) 92.547816185 ( 2) 93.601493319 ( 2) 93.623687641 ( 2) 93.623692705 ( 2) 93.649834645 ( 2) 104.860901391 ( 2) 104.861072035 ( 2) 108.990544459 ( 2) 108.990548282 ( 2) 108.990697325 ( 2) 190.768223973 ( 2) 190.768242579 ( 2) 190.808492600 ( 2) 191.313669508 ( 2) 191.313719897 ( 2) 191.320006419 ( 2) 191.361545367 ( 2) 191.408148543 ( 2) 191.408156057 ( 2) 246.080740616 ( 2) 246.102294990 ( 2) 246.102296196 ( 2) 249.265797916 ( 2) 249.281049545 ( 2) 249.281053902 ( 2) 249.298301278 ( 2) 274.032119546 ( 2) 316.400049369 ( 2) 316.400191886 ( 2) 395.581282220 ( 4) 395.581425019 ( 2) 663.000811801 ( 2) 663.014584813 ( 4) 673.924715289 ( 2) 673.934367807 ( 2) 673.934370672 ( 2) 673.945487838 ( 2) 757.150266566 ( 2) 865.170142928 ( 2) 865.170256858 ( 2) 1442.446811229 ( 6) 1918.698603080 ( 2) 1986.756636628 ( 2) 1986.763617331 ( 4) 2039.949102369 ( 2) 2039.953909073 ( 4) 2039.959621692 ( 2) 2179.361497310 ( 4) 4483.651416126 ( 2) 5089.191964289 ( 4) 5588.623827303 ( 6) 9730.015382423 ( 2) 11078.318367577 ( 4) 19819.353139866 ( 2) 22669.833057478 ( 4) 23503.390694163 ( 6) 38524.187940973 ( 2) 44278.227989828 ( 4) 72926.091806544 ( 2) 84203.503588197 ( 4) 137309.802699202 ( 2) 159111.195570232 ( 4) 262869.954422698 ( 2) 304712.319239689 ( 4) 526740.180273757 ( 2) 604653.478690871 ( 4) 1158296.004245724 ( 2) 1289864.189681483 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26580788 au (symmetry E1u) - E(HOMO) : -0.36306291 au (symmetry E1u) ------------------------------------------ gap : 0.09725503 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7835436002332545 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7835437567091952 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7828368771906846 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1526.919751433389 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7835436002 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7835436002 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7835437567 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7835437567 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7828368772 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7828368772 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0021650399 0.0000000000 0.0000000000 F -2.0021650399 0.0000000000 0.0000000000 F 0.0000000000 2.0021651227 0.0000000000 F 0.0000000000 -2.0021651227 0.0000000000 F 0.0000000000 0.0000000000 2.0017910581 F 0.0000000000 0.0000000000 -2.0017910581 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.002165 0.000000 F 2 2.002165 4.004330 0.000000 F 1 2.002165 2.831489 2.831489 0.000000 F 2 2.002165 2.831489 2.831489 4.004330 0.000000 F 1 2.001791 2.831225 2.831225 2.831225 2.831225 0.000000 F 2 2.001791 2.831225 2.831225 2.831225 2.831225 4.003582 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.001791 bond distance: F 2 U 2.001791 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1526.919751433389 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1526.919751433389 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7835436002 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7835436002 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7835437567 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7835437567 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7828368772 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7828368772 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0021650399 0.0000000000 0.0000000000 F -2.0021650399 0.0000000000 0.0000000000 F 0.0000000000 2.0021651227 0.0000000000 F 0.0000000000 -2.0021651227 0.0000000000 F 0.0000000000 0.0000000000 2.0017910581 F 0.0000000000 0.0000000000 -2.0017910581 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.002165 0.000000 F 2 2.002165 4.004330 0.000000 F 1 2.002165 2.831489 2.831489 0.000000 F 2 2.002165 2.831489 2.831489 4.004330 0.000000 F 1 2.001791 2.831225 2.831225 2.831225 2.831225 0.000000 F 2 2.001791 2.831225 2.831225 2.831225 2.831225 4.003582 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.001791 bond distance: F 2 U 2.001791 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1526.919751433389 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.81 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 40.89 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 22:44:44 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6467539467740 * Heading : atomic start for UF6 Sun Jun 26 22:44:16 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.52% 39.36% 0.01% 0.00% 5min30.152s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574699059573049 number of electrons from numerical integration = 146.0007873232444524 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39584 37 -0.02015 E_HOMO...E_LUMO, symmetry 2: 265 -0.36290 266 -0.26566 It. 1 -28650.64722727 2.87D+04 0.00D+00 4.89D-03 5min59.852s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 22:45:15 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.52% 39.36% 0.01% 0.00% 5min29.414s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0575421088616395 number of electrons from numerical integration = 146.0003460377338627 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39584 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36293 266 -0.26543 >>> Total wall time: 2min 8.000s, and total CPU time : 5min55.558s ########## END ITERATION NO. 2 ########## Sun Jun 26 22:45:45 2016 It. 2 -28650.64672369 -5.04D-04 -7.01D-04 1.97D-03 5min55.558s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 22:45:45 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.32% 47.73% 0.01% 0.00% 4min59.926s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0568281439351495 number of electrons from numerical integration = 146.0003461860009111 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39590 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26580 >>> Total wall time: 0.00000000s, and total CPU time : 5min26.471s ########## END ITERATION NO. 3 ########## Sun Jun 26 22:46:12 2016 It. 3 -28650.64671111 -1.26D-05 -3.84D-03 9.29D-03 DIIS 2 5min26.471s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 22:46:12 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.38% 48.09% 0.01% 0.00% 4min59.746s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0576015643750907 number of electrons from numerical integration = 146.0003460384020570 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26570 >>> Total wall time: 0.00000000s, and total CPU time : 5min25.273s ########## END ITERATION NO. 4 ########## Sun Jun 26 22:46:40 2016 It. 4 -28650.64672339 1.23D-05 4.35D-03 2.62D-03 DIIS 3 5min25.273s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 22:46:40 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.75% 49.42% 0.01% 0.00% 4min52.855s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574092196387710 number of electrons from numerical integration = 146.0003460760702012 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26571 >>> Total wall time: 0.00000000s, and total CPU time : 5min19.611s ########## END ITERATION NO. 5 ########## Sun Jun 26 22:47:06 2016 It. 5 -28650.64672442 1.04D-06 -1.14D-03 3.63D-04 DIIS 4 5min19.611s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 22:47:06 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 27.89% 50.90% 0.01% 0.00% 4min45.492s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574438297893494 number of electrons from numerical integration = 146.0003460708359171 time spent in DFT integration = 13.60 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26571 >>> Total wall time: 0.00000000s, and total CPU time : 5min11.733s ########## END ITERATION NO. 6 ########## Sun Jun 26 22:47:33 2016 It. 6 -28650.64672445 2.22D-08 1.03D-04 7.64D-05 DIIS 5 5min11.733s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 22:47:33 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.15% 51.85% 0.02% 0.00% 4min33.355s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574407447653584 number of electrons from numerical integration = 146.0003460695863282 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26571 >>> Total wall time: 2min 8.000s, and total CPU time : 4min59.519s ########## END ITERATION NO. 7 ########## Sun Jun 26 22:47:58 2016 It. 7 -28650.64672445 9.60D-10 2.56D-05 5.29D-06 DIIS 6 4min59.519s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 22:47:58 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.87% 51.70% 0.04% 0.00% 4min12.949s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574436183551370 number of electrons from numerical integration = 146.0003460697709556 time spent in DFT integration = 13.71 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26571 >>> Total wall time: 0.00000000s, and total CPU time : 4min37.953s ########## END ITERATION NO. 8 ########## Sun Jun 26 22:48:21 2016 It. 8 -28650.64672445 9.82D-11 -1.79D-06 1.68D-06 DIIS 7 4min37.953s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 22:48:21 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.16% 50.91% 0.07% 0.00% 4min 1.676s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574421218329917 number of electrons from numerical integration = 146.0003460696912327 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02022 E_HOMO...E_LUMO, symmetry 2: 265 -0.36300 266 -0.26571 >>> Total wall time: 0.00000000s, and total CPU time : 4min25.380s ########## END ITERATION NO. 9 ########## Sun Jun 26 22:48:44 2016 It. 9 -28650.64672445 -3.67D-10 -3.99D-07 4.58D-07 DIIS 8 4min25.380s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 22:48:44 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.66% 49.16% 0.08% 0.00% 3min49.531s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574426574304425 number of electrons from numerical integration = 146.0003460697054436 time spent in DFT integration = 13.72 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min14.680s ########## END ITERATION NO. 10 ########## Sun Jun 26 22:49:05 2016 It. 10 -28650.64672445 -2.44D-10 2.01D-07 8.48D-08 DIIS 8 4min14.680s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64722727 2.87D+04 0.00D+00 4.89D-03 5min59.852s LL Sun Jun 26 It. 2 -28650.64672369 -5.04D-04 -7.01D-04 1.97D-03 5min55.558s LL Sun Jun 26 It. 3 -28650.64671111 -1.26D-05 -3.84D-03 9.29D-03 DIIS 2 5min26.471s LL Sun Jun 26 It. 4 -28650.64672339 1.23D-05 4.35D-03 2.62D-03 DIIS 3 5min25.273s LL Sun Jun 26 It. 5 -28650.64672442 1.04D-06 -1.14D-03 3.63D-04 DIIS 4 5min19.611s LL Sun Jun 26 It. 6 -28650.64672445 2.22D-08 1.03D-04 7.64D-05 DIIS 5 5min11.733s LL Sun Jun 26 It. 7 -28650.64672445 9.60D-10 2.56D-05 5.29D-06 DIIS 6 4min59.519s LL Sun Jun 26 It. 8 -28650.64672445 9.82D-11 -1.79D-06 1.68D-06 DIIS 7 4min37.953s LL Sun Jun 26 It. 9 -28650.64672445 -3.67D-10 -3.99D-07 4.58D-07 DIIS 8 4min25.380s LL Sun Jun 26 It. 10 -28650.64672445 -2.44D-10 2.01D-07 8.48D-08 DIIS 8 4min14.680s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30177.566475880514 Other contributions to the total energy Nuclear repulsion energy : 1526.919751433389 Sum of all contributions to the energy Total energy : -28650.646724447124 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.295430111 ( 2) -792.594814786 ( 2) -200.325582949 ( 2) -134.950458880 ( 2) -134.950457176 ( 2) -128.440982431 ( 2) -128.439948356 ( 2) -128.439946182 ( 2) -51.208385202 ( 2) -27.788084558 ( 2) -27.788080575 ( 2) -26.251402195 ( 2) -26.248474301 ( 2) -26.248469481 ( 2) -24.342697513 ( 2) -24.342586232 ( 2) -24.342581716 ( 2) -11.534875919 ( 2) -3.992260576 ( 2) -3.992257117 ( 2) -3.696508142 ( 2) -3.695285253 ( 2) -3.695280462 ( 2) -1.878197581 ( 2) -1.121438121 ( 2) -1.121334103 ( 2) -1.104288295 ( 2) -0.477063273 ( 2) -0.476965694 ( 2) -0.456419979 ( 2) -0.456364903 ( 2) -0.453953720 ( 2) -0.433253608 ( 2) -0.397022791 ( 2) -0.395976885 ( 2) -0.395936674 ( 2) * Virtual eigenvalues, f = 0.0000 -0.020223987 ( 2) -0.016087504 ( 2) -0.016064364 ( 2) 0.001904484 ( 2) 0.121104355 ( 2) 0.121106276 ( 2) 0.129526531 ( 2) 0.129538572 ( 2) 0.130267150 ( 2) 0.131520184 ( 2) 0.273010737 ( 2) 0.273166773 ( 2) 0.470817645 ( 2) 0.577923132 ( 2) 0.577925495 ( 2) 0.603773078 ( 2) 0.604087510 ( 2) 0.604099118 ( 2) 0.654322015 ( 2) 0.654351978 ( 2) 0.657014862 ( 2) 0.802601765 ( 2) 0.802603878 ( 2) 0.816525867 ( 2) 0.821175715 ( 2) 0.821211013 ( 2) 0.828888703 ( 2) 0.975962488 ( 2) 0.975998570 ( 2) 0.990233173 ( 2) 1.037913671 ( 2) 1.038078884 ( 2) 1.038124936 ( 2) 1.256927254 ( 2) 1.257052618 ( 2) 1.324535596 ( 2) 1.670217938 ( 2) 1.815553071 ( 2) 1.815806698 ( 2) 2.830843998 ( 2) 2.830853981 ( 2) 2.833571108 ( 2) 2.929540540 ( 2) 2.930948193 ( 2) 2.930951865 ( 2) 2.970224118 ( 2) 3.183940185 ( 2) 3.183978842 ( 2) 3.296084021 ( 2) 3.296135057 ( 2) 3.302490211 ( 2) 3.303816452 ( 2) 3.303858533 ( 2) 3.315632674 ( 2) 3.315832478 ( 2) 3.315841802 ( 2) 3.351576422 ( 2) 3.401791702 ( 2) 3.401967257 ( 2) 3.458231702 ( 2) 3.458416795 ( 4) 3.582792363 ( 2) 3.664888215 ( 2) 3.664892531 ( 2) 3.665009923 ( 2) 3.726678651 ( 2) 3.726697051 ( 2) 3.765839097 ( 2) 3.830616811 ( 2) 3.889232472 ( 2) 3.889709941 ( 2) 4.117126719 ( 2) 4.117378857 ( 2) 4.117471075 ( 2) 4.711033429 ( 2) 4.711745025 ( 2) 5.874835252 ( 2) 5.875094694 ( 2) 6.158493135 ( 2) 7.886096630 ( 2) 10.828690737 ( 2) 10.828701238 ( 2) 10.835056778 ( 2) 10.916530478 ( 2) 10.922482313 ( 2) 10.922486688 ( 2) 11.050635177 ( 2) 11.349316762 ( 2) 11.349521967 ( 2) 12.951803356 ( 2) 12.951846895 ( 2) 13.363697447 ( 2) 13.585944583 ( 2) 13.586072214 ( 2) 27.044367597 ( 2) 27.044560304 ( 2) 27.311679495 ( 2) 36.927419356 ( 2) 38.862214347 ( 2) 38.862257652 ( 2) 40.118502133 ( 2) 40.265363249 ( 2) 40.265438072 ( 2) 41.341178911 ( 2) 41.341204227 ( 2) 41.373961531 ( 2) 41.391191446 ( 2) 41.426513886 ( 2) 41.426526552 ( 2) 41.526404854 ( 2) 41.744419478 ( 2) 41.744537871 ( 2) 105.324796414 ( 2) 105.324824130 ( 2) 108.589627168 ( 2) 108.589636658 ( 2) 108.591822215 ( 2) 109.022948773 ( 2) 109.023165243 ( 2) 109.134984700 ( 2) 141.240315638 ( 2) 190.766383363 ( 2) 190.775625069 ( 2) 190.775651383 ( 2) 191.268871435 ( 2) 191.301167774 ( 2) 191.301203744 ( 2) 191.359364220 ( 2) 191.469484533 ( 2) 191.469532570 ( 2) 263.929872326 ( 2) 263.929898603 ( 2) 271.786372490 ( 2) 271.869268172 ( 2) 271.869302340 ( 2) 395.507909514 ( 2) 395.508032677 ( 2) 395.704627366 ( 2) 451.091997430 ( 2) 624.944769515 ( 2) 624.944789456 ( 2) 643.851674499 ( 2) 643.915944630 ( 2) 643.915970155 ( 2) 1245.197585619 ( 2) 1429.712690103 ( 4) 1442.385050473 ( 4) 1442.549771804 ( 2) 1477.147572135 ( 2) 1477.196574654 ( 4) 3053.269554884 ( 2) 3214.906874284 ( 4) 3339.939747715 ( 2) 3339.974387274 ( 4) 5588.579058051 ( 4) 5588.697824355 ( 2) 6722.647060770 ( 2) 7187.983792607 ( 4) 7531.166310297 ( 2) 7531.188047282 ( 4) 13398.557436483 ( 2) 16236.825663047 ( 4) 17223.642005819 ( 6) 23503.369703760 ( 4) 23503.425409172 ( 2) 24635.939712200 ( 2) 39128.988858036 ( 4) 42422.081526832 ( 6) 42755.394975404 ( 2) 71494.874260013 ( 2) 117125.006697899 ( 2) 190541.641119015 ( 2) 311475.455446290 ( 2) 518823.470894885 ( 2) 898377.959935074 ( 2) 1699492.868765313 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.457466093 ( 2) -625.083178000 ( 4) -187.481583394 ( 2) -155.363939838 ( 2) -155.363937449 ( 2) -45.413072657 ( 2) -37.038751371 ( 2) -37.038747321 ( 2) -24.342697844 ( 2) -24.342584468 ( 4) -14.094943258 ( 2) -14.092155946 ( 2) -14.092151095 ( 2) -13.698223995 ( 2) -13.695694677 ( 2) -13.695693387 ( 2) -13.694135000 ( 2) -9.284192113 ( 2) -7.297300292 ( 2) -7.297298683 ( 2) -1.275228680 ( 2) -1.161024680 ( 2) -1.160891294 ( 2) -1.040582418 ( 2) -0.827091751 ( 2) -0.827082088 ( 2) -0.443306679 ( 2) -0.442392276 ( 2) -0.442376645 ( 2) -0.426220911 ( 2) -0.426198367 ( 2) -0.426042553 ( 2) -0.403214762 ( 2) -0.363004027 ( 2) -0.363001752 ( 2) * Virtual eigenvalues, f = 0.0000 -0.265711161 ( 2) -0.233418567 ( 2) -0.233406965 ( 2) -0.227041676 ( 2) -0.182786246 ( 2) -0.182752687 ( 2) -0.179528864 ( 2) 0.016937817 ( 2) 0.018720875 ( 2) 0.018725888 ( 2) 0.145581854 ( 2) 0.151704880 ( 2) 0.151708092 ( 2) 0.159968351 ( 2) 0.179667120 ( 2) 0.179669218 ( 2) 0.179731699 ( 2) 0.199840343 ( 2) 0.208750755 ( 2) 0.208764969 ( 2) 0.381703205 ( 2) 0.440601787 ( 2) 0.440918304 ( 2) 0.440940072 ( 2) 0.463506050 ( 2) 0.484226814 ( 2) 0.484251357 ( 2) 0.649511759 ( 2) 0.658252657 ( 2) 0.658266490 ( 2) 0.773976943 ( 2) 0.773978186 ( 2) 0.774193483 ( 2) 0.808962162 ( 2) 0.813009806 ( 2) 0.813017924 ( 2) 0.916422271 ( 2) 0.925003843 ( 2) 0.927655747 ( 2) 0.927667557 ( 2) 0.963478677 ( 2) 0.992004564 ( 2) 0.992049418 ( 2) 1.227959342 ( 2) 1.306919590 ( 2) 1.307123573 ( 2) 1.472374566 ( 2) 1.573159032 ( 2) 1.573235754 ( 2) 2.769664607 ( 2) 2.769829820 ( 2) 2.770906551 ( 2) 2.839237988 ( 2) 2.848912294 ( 2) 2.848941391 ( 2) 2.942242168 ( 2) 3.050799951 ( 2) 3.050823536 ( 2) 3.051195118 ( 2) 3.085284937 ( 2) 3.090662023 ( 2) 3.090708613 ( 2) 3.151102301 ( 2) 3.151167157 ( 2) 3.156981060 ( 2) 3.351469899 ( 2) 3.351558438 ( 2) 3.399445366 ( 2) 3.399606806 ( 2) 3.399665294 ( 2) 3.444068805 ( 2) 3.666304147 ( 2) 3.666467415 ( 2) 3.669240859 ( 2) 3.687482792 ( 2) 3.688488022 ( 2) 3.688516282 ( 2) 3.951084578 ( 2) 4.031206593 ( 2) 4.031363781 ( 2) 5.930609119 ( 2) 5.946943938 ( 2) 5.947064741 ( 2) 6.034702871 ( 2) 7.300926870 ( 2) 7.301101061 ( 2) 10.329249997 ( 2) 10.363359102 ( 2) 10.363387677 ( 2) 10.472111993 ( 2) 10.495902947 ( 2) 10.495942997 ( 2) 10.508001860 ( 2) 10.927657085 ( 2) 10.927673422 ( 2) 10.934007678 ( 2) 10.935989109 ( 2) 10.938069587 ( 2) 10.938117557 ( 2) 11.176058360 ( 2) 11.176197828 ( 2) 11.178173261 ( 2) 25.143846107 ( 2) 27.137927930 ( 2) 27.138081741 ( 2) 27.138101927 ( 2) 30.185341147 ( 2) 30.185536992 ( 2) 32.881674175 ( 2) 32.925434427 ( 2) 32.925438687 ( 2) 33.285042292 ( 2) 33.318231189 ( 2) 33.318238703 ( 2) 33.351365588 ( 2) 41.393878257 ( 2) 41.393882896 ( 2) 41.406377291 ( 2) 41.438561280 ( 2) 41.438600091 ( 2) 41.445801364 ( 2) 41.574534000 ( 2) 41.594447991 ( 2) 41.594481446 ( 2) 89.391629192 ( 2) 92.517111638 ( 2) 92.547931672 ( 2) 92.547933366 ( 2) 93.601610875 ( 2) 93.623805254 ( 2) 93.623810272 ( 2) 93.649949984 ( 2) 104.861188894 ( 2) 104.861359269 ( 2) 108.990511409 ( 2) 108.990660313 ( 2) 108.990664236 ( 2) 190.768295086 ( 2) 190.768313706 ( 2) 190.808544465 ( 2) 191.313722307 ( 2) 191.313772950 ( 2) 191.320053592 ( 2) 191.361653783 ( 2) 191.408231878 ( 2) 191.408239408 ( 2) 246.080859796 ( 2) 246.102413245 ( 2) 246.102414476 ( 2) 249.265916947 ( 2) 249.281168426 ( 2) 249.281172751 ( 2) 249.298418837 ( 2) 274.032383985 ( 2) 316.400310439 ( 2) 316.400452742 ( 2) 395.581251447 ( 2) 395.581394114 ( 4) 663.000932351 ( 2) 663.014704538 ( 4) 673.924835743 ( 2) 673.934488043 ( 2) 673.934490903 ( 2) 673.945606963 ( 2) 757.150504476 ( 2) 865.170377772 ( 2) 865.170491531 ( 2) 1442.446782365 ( 6) 1918.698815835 ( 2) 1986.756758796 ( 2) 1986.763738942 ( 4) 2039.949224518 ( 2) 2039.954030996 ( 4) 2039.959742936 ( 2) 2179.361707480 ( 4) 4483.651605428 ( 2) 5089.192151209 ( 4) 5588.623800170 ( 6) 9730.015550744 ( 2) 11078.318533517 ( 4) 19819.353291335 ( 2) 22669.833206793 ( 4) 23503.390669332 ( 6) 38524.188080726 ( 2) 44278.228127965 ( 4) 72926.091939205 ( 2) 84203.503719851 ( 4) 137309.802828043 ( 2) 159111.195698531 ( 4) 262869.954549655 ( 2) 304712.319366398 ( 4) 526740.180399813 ( 2) 604653.478816818 ( 4) 1158296.004371215 ( 2) 1289864.189806905 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26571116 au (symmetry E1u) - E(HOMO) : -0.36300175 au (symmetry E1u) ------------------------------------------ gap : 0.09729059 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7835436002332545 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7835437567091952 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7835439839718710 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1526.824619126780 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7835436002 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7835436002 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7835437567 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7835437567 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7835439840 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7835439840 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0021650399 0.0000000000 0.0000000000 F -2.0021650399 0.0000000000 0.0000000000 F 0.0000000000 2.0021651227 0.0000000000 F 0.0000000000 -2.0021651227 0.0000000000 F 0.0000000000 0.0000000000 2.0021652429 F 0.0000000000 0.0000000000 -2.0021652429 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.002165 0.000000 F 2 2.002165 4.004330 0.000000 F 1 2.002165 2.831489 2.831489 0.000000 F 2 2.002165 2.831489 2.831489 4.004330 0.000000 F 1 2.002165 2.831489 2.831489 2.831489 2.831489 0.000000 F 2 2.002165 2.831489 2.831489 2.831489 2.831489 4.004330 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1526.824619126780 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1526.824619126780 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7835436002 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7835436002 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7835437567 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7835437567 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7835439840 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7835439840 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0021650399 0.0000000000 0.0000000000 F -2.0021650399 0.0000000000 0.0000000000 F 0.0000000000 2.0021651227 0.0000000000 F 0.0000000000 -2.0021651227 0.0000000000 F 0.0000000000 0.0000000000 2.0021652429 F 0.0000000000 0.0000000000 -2.0021652429 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.002165 0.000000 F 2 2.002165 4.004330 0.000000 F 1 2.002165 2.831489 2.831489 0.000000 F 2 2.002165 2.831489 2.831489 4.004330 0.000000 F 1 2.002165 2.831489 2.831489 2.831489 2.831489 0.000000 F 2 2.002165 2.831489 2.831489 2.831489 2.831489 4.004330 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 bond distance: F 1 U 2.002165 bond distance: F 2 U 2.002165 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1526.824619126780 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.24 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 29.89 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.15 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.11 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 22:49:12 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6467244473679 * Heading : atomic start for UF6 Sun Jun 26 22:48:44 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.52% 39.37% 0.01% 0.00% 5min29.875s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0571144912977388 number of electrons from numerical integration = 146.0001254009351328 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39599 37 -0.02027 E_HOMO...E_LUMO, symmetry 2: 265 -0.36307 266 -0.26578 It. 1 -28650.64648812 2.87D+04 0.00D+00 2.44D-03 6min 2.376s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 22:49:43 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.52% 39.37% 0.01% 0.00% 5min30.008s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0570782295719710 number of electrons from numerical integration = 146.0003461081786895 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39588 37 -0.02024 E_HOMO...E_LUMO, symmetry 2: 265 -0.36302 266 -0.26590 >>> Total wall time: 2min 8.000s, and total CPU time : 5min57.366s ########## END ITERATION NO. 2 ########## Sun Jun 26 22:50:13 2016 It. 2 -28650.64673914 2.51D-04 3.51D-04 9.87D-04 5min57.366s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 22:50:13 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.15% 48.45% 0.01% 0.00% 4min56.785s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574393891462250 number of electrons from numerical integration = 146.0003460339452488 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39594 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36302 266 -0.26571 >>> Total wall time: 0.00000000s, and total CPU time : 5min23.329s ########## END ITERATION NO. 3 ########## Sun Jun 26 22:50:40 2016 It. 3 -28650.64673596 -3.18D-06 1.93D-03 4.67D-03 DIIS 2 5min23.329s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 22:50:40 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.28% 48.75% 0.01% 0.00% 4min56.969s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0570482502010918 number of electrons from numerical integration = 146.0003461078377427 time spent in DFT integration = 13.75 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39595 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36303 266 -0.26576 >>> Total wall time: 0.00000000s, and total CPU time : 5min23.604s ########## END ITERATION NO. 4 ########## Sun Jun 26 22:51:07 2016 It. 4 -28650.64673906 3.10D-06 -2.19D-03 1.31D-03 DIIS 3 5min23.604s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 22:51:07 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.58% 50.18% 0.01% 0.00% 4min50.402s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0571445355354854 number of electrons from numerical integration = 146.0003460889815869 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36303 266 -0.26576 >>> Total wall time: 0.00000000s, and total CPU time : 5min16.264s ########## END ITERATION NO. 5 ########## Sun Jun 26 22:51:34 2016 It. 5 -28650.64673932 2.61D-07 5.71D-04 1.82D-04 DIIS 4 5min16.264s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 22:51:34 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.93% 51.43% 0.02% 0.00% 4min41.219s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0571277425869994 number of electrons from numerical integration = 146.0003460916258291 time spent in DFT integration = 13.74 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36303 266 -0.26576 >>> Total wall time: 0.00000000s, and total CPU time : 5min 6.101s ########## END ITERATION NO. 6 ########## Sun Jun 26 22:52:00 2016 It. 6 -28650.64673933 5.40D-09 -5.18D-05 3.90D-05 DIIS 5 5min 6.101s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 22:52:00 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.46% 52.01% 0.02% 0.00% 4min28.977s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0571288911991132 number of electrons from numerical integration = 146.0003460922477814 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36303 266 -0.26576 >>> Total wall time: 2min 8.000s, and total CPU time : 4min55.260s ########## END ITERATION NO. 7 ########## Sun Jun 26 22:52:25 2016 It. 7 -28650.64673933 3.13D-10 -1.32D-05 2.56D-06 DIIS 6 4min55.260s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 22:52:25 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 38.66% 51.26% 0.05% 0.00% 4min 6.336s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0571275966502753 number of electrons from numerical integration = 146.0003460921621183 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36303 266 -0.26576 >>> Total wall time: 0.00000000s, and total CPU time : 4min31.128s ########## END ITERATION NO. 8 ########## Sun Jun 26 22:52:48 2016 It. 8 -28650.64673933 -6.18D-11 8.87D-07 8.29D-07 DIIS 7 4min31.128s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 22:52:48 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 42.54% 49.84% 0.09% 0.00% 3min53.328s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0571282896337379 number of electrons from numerical integration = 146.0003460922015392 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.02023 E_HOMO...E_LUMO, symmetry 2: 265 -0.36303 266 -0.26576 >>> Total wall time: 0.00000000s, and total CPU time : 4min17.945s ########## END ITERATION NO. 9 ########## Sun Jun 26 22:53:09 2016 It. 9 -28650.64673933 1.09D-10 1.93D-07 2.22D-07 DIIS 8 4min17.945s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 22:53:09 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 46.21% 47.77% 0.09% 0.00% 3min40.926s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0571280267357679 number of electrons from numerical integration = 146.0003460921931264 time spent in DFT integration = 13.69 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min 5.920s ########## END ITERATION NO. 10 ########## Sun Jun 26 22:53:30 2016 It. 10 -28650.64673933 -4.73D-11 -1.42D-07 4.19D-08 DIIS 8 4min 5.920s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64648812 2.87D+04 0.00D+00 2.44D-03 6min 2.376s LL Sun Jun 26 It. 2 -28650.64673914 2.51D-04 3.51D-04 9.87D-04 5min57.366s LL Sun Jun 26 It. 3 -28650.64673596 -3.18D-06 1.93D-03 4.67D-03 DIIS 2 5min23.329s LL Sun Jun 26 It. 4 -28650.64673906 3.10D-06 -2.19D-03 1.31D-03 DIIS 3 5min23.604s LL Sun Jun 26 It. 5 -28650.64673932 2.61D-07 5.71D-04 1.82D-04 DIIS 4 5min16.264s LL Sun Jun 26 It. 6 -28650.64673933 5.40D-09 -5.18D-05 3.90D-05 DIIS 5 5min 6.101s LL Sun Jun 26 It. 7 -28650.64673933 3.13D-10 -1.32D-05 2.56D-06 DIIS 6 4min55.260s LL Sun Jun 26 It. 8 -28650.64673933 -6.18D-11 8.87D-07 8.29D-07 DIIS 7 4min31.128s LL Sun Jun 26 It. 9 -28650.64673933 1.09D-10 1.93D-07 2.22D-07 DIIS 8 4min17.945s LL Sun Jun 26 It. 10 -28650.64673933 -4.73D-11 -1.42D-07 4.19D-08 DIIS 8 4min 5.920s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30177.471358455095 Other contributions to the total energy Nuclear repulsion energy : 1526.824619126780 Sum of all contributions to the energy Total energy : -28650.646739328316 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.295492316 ( 2) -792.594875925 ( 2) -200.325642648 ( 2) -134.950517855 ( 4) -128.441042107 ( 2) -128.440007092 ( 4) -51.208444120 ( 2) -27.788141334 ( 4) -26.251460604 ( 2) -26.248530762 ( 4) -24.342632741 ( 2) -24.342625841 ( 4) -11.534932685 ( 2) -3.992313777 ( 4) -3.696563234 ( 2) -3.695337202 ( 4) -1.878233322 ( 2) -1.121373107 ( 4) -1.104289876 ( 2) -0.477004576 ( 4) -0.456374566 ( 4) -0.453936967 ( 2) -0.433262793 ( 2) -0.397021149 ( 2) -0.395956120 ( 4) * Virtual eigenvalues, f = 0.0000 -0.020234019 ( 2) -0.016135930 ( 4) 0.001845183 ( 2) 0.121094081 ( 4) 0.129532798 ( 4) 0.130251121 ( 2) 0.131520225 ( 2) 0.272976613 ( 4) 0.470813981 ( 2) 0.577910887 ( 4) 0.603763795 ( 2) 0.604083775 ( 4) 0.654346705 ( 4) 0.657025024 ( 2) 0.802602174 ( 4) 0.816516860 ( 2) 0.821208478 ( 4) 0.828948771 ( 2) 0.975922987 ( 4) 0.990173047 ( 2) 1.037831087 ( 2) 1.038003907 ( 4) 1.256918709 ( 4) 1.324454794 ( 2) 1.670077056 ( 2) 1.815530318 ( 4) 2.830826888 ( 4) 2.833547644 ( 2) 2.929503518 ( 2) 2.930912983 ( 4) 2.970243932 ( 2) 3.183915587 ( 4) 3.296050939 ( 4) 3.302460666 ( 2) 3.303798790 ( 4) 3.315569534 ( 2) 3.315773634 ( 4) 3.351582815 ( 2) 3.401975356 ( 4) 3.458191018 ( 2) 3.458375658 ( 4) 3.582639852 ( 2) 3.664829181 ( 4) 3.664953393 ( 2) 3.726614647 ( 4) 3.765903890 ( 2) 3.830543417 ( 2) 3.889557847 ( 4) 4.116993504 ( 2) 4.117208190 ( 4) 4.710969359 ( 4) 5.874795568 ( 4) 6.158419200 ( 2) 7.885709462 ( 2) 10.828665439 ( 4) 10.835026035 ( 2) 10.916485648 ( 2) 10.922439638 ( 4) 11.050617555 ( 2) 11.349269249 ( 4) 12.951740648 ( 4) 13.363623450 ( 2) 13.585888631 ( 4) 27.044324215 ( 4) 27.311566462 ( 2) 36.927097318 ( 2) 38.862153249 ( 4) 40.118431626 ( 2) 40.265305281 ( 4) 41.341164674 ( 4) 41.373934892 ( 2) 41.391153254 ( 2) 41.426481469 ( 4) 41.526391457 ( 2) 41.744372050 ( 4) 105.324735699 ( 4) 108.589581089 ( 4) 108.591751732 ( 2) 109.022900725 ( 4) 109.134876985 ( 2) 141.240028518 ( 2) 190.766357181 ( 2) 190.775605535 ( 4) 191.268852218 ( 2) 191.301157333 ( 4) 191.359345342 ( 2) 191.469437750 ( 4) 263.929811568 ( 4) 271.786303736 ( 2) 271.869208673 ( 4) 395.507864764 ( 4) 395.704531019 ( 2) 451.091738639 ( 2) 624.944708264 ( 4) 643.851607120 ( 2) 643.915884272 ( 4) 1245.197355380 ( 2) 1429.712628278 ( 4) 1442.385006050 ( 4) 1442.549689098 ( 2) 1477.147505845 ( 2) 1477.196513460 ( 4) 3053.269354957 ( 2) 3214.906812069 ( 4) 3339.939682421 ( 2) 3339.974325494 ( 4) 5588.579014082 ( 4) 5588.697762851 ( 2) 6722.646892595 ( 2) 7187.983730284 ( 4) 7531.166246053 ( 2) 7531.187985236 ( 4) 13398.557297644 ( 2) 16236.825600695 ( 4) 17223.641942510 ( 6) 23503.369677618 ( 4) 23503.425376773 ( 2) 24635.939597219 ( 2) 39128.988795568 ( 4) 42422.081464057 ( 6) 42755.394878066 ( 2) 71494.874174933 ( 2) 117125.006621007 ( 2) 190541.641047452 ( 2) 311475.455378179 ( 2) 518823.470829006 ( 2) 898377.959870571 ( 2) 1699492.868701758 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.457527442 ( 2) -625.083239090 ( 4) -187.481643186 ( 2) -155.363998282 ( 4) -45.413131584 ( 2) -37.038808113 ( 4) -24.342628592 ( 6) -14.095001631 ( 2) -14.092212322 ( 4) -13.698282288 ( 2) -13.695752698 ( 4) -13.694193922 ( 2) -9.284248676 ( 2) -7.297355432 ( 4) -1.275221915 ( 2) -1.160931221 ( 4) -1.040620362 ( 2) -0.827130022 ( 4) -0.443297519 ( 2) -0.442374170 ( 4) -0.426196323 ( 4) -0.426042856 ( 2) -0.403226265 ( 2) -0.363033507 ( 4) * Virtual eigenvalues, f = 0.0000 -0.265759550 ( 2) -0.233468433 ( 4) -0.227093859 ( 2) -0.182839980 ( 4) -0.179595039 ( 2) 0.016934556 ( 2) 0.018720672 ( 4) 0.145568049 ( 2) 0.151697671 ( 4) 0.159962626 ( 2) 0.179665883 ( 4) 0.179729355 ( 2) 0.199836195 ( 2) 0.208754331 ( 4) 0.381697692 ( 2) 0.440581399 ( 2) 0.440907906 ( 4) 0.463479841 ( 2) 0.484216587 ( 4) 0.649508008 ( 2) 0.658255388 ( 4) 0.773965451 ( 4) 0.774181614 ( 2) 0.808942942 ( 2) 0.812997188 ( 4) 0.916410112 ( 2) 0.924970810 ( 2) 0.927628346 ( 4) 0.963462941 ( 2) 0.992019813 ( 4) 1.227765183 ( 2) 1.306873632 ( 4) 1.472380279 ( 2) 1.573131819 ( 4) 2.769733177 ( 4) 2.770873703 ( 2) 2.839145586 ( 2) 2.848832602 ( 4) 2.942215772 ( 2) 3.050793175 ( 4) 3.051176301 ( 2) 3.085293285 ( 2) 3.090689843 ( 4) 3.151073748 ( 4) 3.156927580 ( 2) 3.351520547 ( 4) 3.399494591 ( 2) 3.399623520 ( 4) 3.444031809 ( 2) 3.666276778 ( 4) 3.669107714 ( 2) 3.687430890 ( 2) 3.688448821 ( 4) 3.950923179 ( 2) 4.031146734 ( 4) 5.930605526 ( 2) 5.947001313 ( 4) 6.034584385 ( 2) 7.300872418 ( 4) 10.329197024 ( 2) 10.363330100 ( 4) 10.472058511 ( 2) 10.495878553 ( 4) 10.507965661 ( 2) 10.927634350 ( 4) 10.933981151 ( 2) 10.935960504 ( 2) 10.938063469 ( 4) 11.176012900 ( 4) 11.178041900 ( 2) 25.143691213 ( 2) 27.138022060 ( 4) 27.138050803 ( 2) 30.185283409 ( 4) 32.881616903 ( 2) 32.925381265 ( 4) 33.284984962 ( 2) 33.318179066 ( 4) 33.351310667 ( 2) 41.393842380 ( 4) 41.406344786 ( 2) 41.438547248 ( 4) 41.445771920 ( 2) 41.574459112 ( 2) 41.594399889 ( 4) 89.391483169 ( 2) 92.517052747 ( 2) 92.547873874 ( 4) 93.601552043 ( 2) 93.623748909 ( 4) 93.649892243 ( 2) 104.861130331 ( 4) 108.990602373 ( 4) 108.990608205 ( 2) 190.768268839 ( 4) 190.808518532 ( 2) 191.313721227 ( 4) 191.320029873 ( 2) 191.361599560 ( 2) 191.408193976 ( 4) 246.080800149 ( 2) 246.102354662 ( 4) 249.265857374 ( 2) 249.281111095 ( 4) 249.298359988 ( 2) 274.032251732 ( 2) 316.400251042 ( 4) 395.581338139 ( 6) 663.000872017 ( 2) 663.014644727 ( 4) 673.924775457 ( 2) 673.934429292 ( 4) 673.945547334 ( 2) 757.150385487 ( 2) 865.170317212 ( 4) 1442.446864939 ( 6) 1918.698709419 ( 2) 1986.756697653 ( 2) 1986.763678250 ( 4) 2039.949163384 ( 2) 2039.953970681 ( 4) 2039.959682251 ( 2) 2179.361646032 ( 4) 4483.651510732 ( 2) 5089.192089285 ( 4) 5588.623877947 ( 6) 9730.015466532 ( 2) 11078.318471360 ( 4) 19819.353215546 ( 2) 22669.833144467 ( 4) 23503.390740591 ( 6) 38524.188010793 ( 2) 44278.228065483 ( 4) 72926.091872817 ( 2) 84203.503657225 ( 4) 137309.802763563 ( 2) 159111.195635793 ( 4) 262869.954486120 ( 2) 304712.319303589 ( 4) 526740.180336730 ( 2) 604653.478754000 ( 4) 1158296.004308402 ( 2) 1289864.189744178 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26575955 au (symmetry E1u) - E(HOMO) : -0.36303351 au (symmetry E1u) ------------------------------------------ gap : 0.09727396 au * INFO: E(LUMO) - E(HOMO) small or negative. Total finite-field (approximate) molecular gradient --------------------------------------------------- Gradient 1 -2.086010728365030E-002 Gradient 2 -2.086086872573766E-002 Gradient 3 -2.085939986279212E-002 ************************** *** Output from MINEND *** ************************** Energy converged no Gradient converged no Step converged no Conditions fullfilled 0 Required conditions 2 Totally sym. index 0 Hessian index 0 End of optimization no ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: ::::::::::::::: Optimization Control Center ::::::::::::::: ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: Next geometry (au) ------------------ U 0.0000000000 0.0000000000 0.0000000000 F 1 3.7889155687 0.0000000000 0.0000000000 F 2 -3.7889155687 0.0000000000 0.0000000000 F 1 0.0000000000 3.7889159647 0.0000000000 F 2 0.0000000000 -3.7889159647 0.0000000000 F 1 0.0000000000 0.0000000000 3.7889153602 F 2 0.0000000000 0.0000000000 -3.7889153602 Optimization information ------------------------ Iteration number : 1 End of optimization : F Energy at this geometry is : -28650.646739328316 Energy change from last geom. : -.409635D-03 (the threshold is:0.10D-03) Norm of gradient : 0.255483D-01 (the threshold is:0.10D-03) Norm of step : 0.294228D-01 (the threshold is:0.10D-03) Updated trust radius : 0.500000D+00 Total Hessian index : 0 Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7889155687199825 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7889159647293655 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7889153602099128 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1524.659916867464 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7889155687 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7889155687 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7889159647 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7889159647 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7889153602 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7889153602 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0050077631 0.0000000000 0.0000000000 F -2.0050077631 0.0000000000 0.0000000000 F 0.0000000000 2.0050079727 0.0000000000 F 0.0000000000 -2.0050079727 0.0000000000 F 0.0000000000 0.0000000000 2.0050076528 F 0.0000000000 0.0000000000 -2.0050076528 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.005008 0.000000 F 2 2.005008 4.010016 0.000000 F 1 2.005008 2.835509 2.835509 0.000000 F 2 2.005008 2.835509 2.835509 4.010016 0.000000 F 1 2.005008 2.835509 2.835509 2.835509 2.835509 0.000000 F 2 2.005008 2.835509 2.835509 2.835509 2.835509 4.010015 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1524.659916867464 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1524.659916867464 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7889155687 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7889155687 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7889159647 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7889159647 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7889153602 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7889153602 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0050077631 0.0000000000 0.0000000000 F -2.0050077631 0.0000000000 0.0000000000 F 0.0000000000 2.0050079727 0.0000000000 F 0.0000000000 -2.0050079727 0.0000000000 F 0.0000000000 0.0000000000 2.0050076528 F 0.0000000000 0.0000000000 -2.0050076528 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.005008 0.000000 F 2 2.005008 4.010016 0.000000 F 1 2.005008 2.835509 2.835509 0.000000 F 2 2.005008 2.835509 2.835509 4.010016 0.000000 F 1 2.005008 2.835509 2.835509 2.835509 2.835509 0.000000 F 2 2.005008 2.835509 2.835509 2.835509 2.835509 4.010015 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1524.659916867464 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 28.90 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 38.57 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 22:53:37 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6467393283638 * Heading : atomic start for UF6 Sun Jun 26 22:53:09 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.56% 39.38% 0.01% 0.00% 5min29.914s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496565410915082 number of electrons from numerical integration = 145.9953001407394595 number of electrons from orbital occupations = 146 WARNING: error in the number of electrons = -0.0046998592605405 is larger than 1.0d-3 this can happen when starting from coefficients from a different geometry or it can mean that the quadrature grid is inappropriate time spent in DFT integration = 13.72 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39711 37 -0.02129 E_HOMO...E_LUMO, symmetry 2: 265 -0.36477 266 -0.26741 It. 1 -28650.64136185 2.87D+04 0.00D+00 4.13D-02 6min 0.509s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 22:54:08 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.55% 39.39% 0.01% 0.00% 5min29.152s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0488824677833009 number of electrons from numerical integration = 146.0003454472542614 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39548 37 -0.02055 E_HOMO...E_LUMO, symmetry 2: 265 -0.36390 266 -0.27004 >>> Total wall time: 4min16.000s, and total CPU time : 5min56.269s ########## END ITERATION NO. 2 ########## Sun Jun 26 22:54:38 2016 It. 2 -28650.64702721 5.67D-03 -5.36D-03 1.18D-02 5min56.269s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 22:54:38 2016 3 *** Differential density matrix. DCOVLP = 1.0005 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 22.47% 45.52% 0.01% 0.00% 5min 7.926s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0574168517235876 number of electrons from numerical integration = 146.0003437903779400 time spent in DFT integration = 13.56 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39584 37 -0.02042 E_HOMO...E_LUMO, symmetry 2: 265 -0.36365 266 -0.26684 >>> Total wall time: 0.00000000s, and total CPU time : 5min35.017s ########## END ITERATION NO. 3 ########## Sun Jun 26 22:55:06 2016 It. 3 -28650.64613573 -8.91D-04 4.47D-02 8.14D-02 DIIS 2 5min35.017s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 22:55:06 2016 4 *** Differential density matrix. DCOVLP = 0.9996 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 22.46% 45.76% 0.01% 0.00% 5min 7.965s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502757704069836 number of electrons from numerical integration = 146.0003450274606962 time spent in DFT integration = 13.52 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39592 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36372 266 -0.26690 >>> Total wall time: 0.00000000s, and total CPU time : 5min33.409s ########## END ITERATION NO. 4 ########## Sun Jun 26 22:55:34 2016 It. 4 -28650.64704695 9.11D-04 -3.84D-02 1.62D-03 DIIS 3 5min33.409s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 22:55:34 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.78% 49.34% 0.01% 0.00% 4min54.719s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0499750674150619 number of electrons from numerical integration = 146.0003450677067178 time spent in DFT integration = 13.73 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36372 266 -0.26686 >>> Total wall time: 0.00000000s, and total CPU time : 5min19.837s ########## END ITERATION NO. 5 ########## Sun Jun 26 22:56:01 2016 It. 5 -28650.64704710 1.50D-07 -1.62D-04 1.00D-03 DIIS 4 5min19.837s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 22:56:01 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 27.23% 50.50% 0.01% 0.00% 4min48.574s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0500143531000958 number of electrons from numerical integration = 146.0003450849725937 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36372 266 -0.26686 >>> Total wall time: 0.00000000s, and total CPU time : 5min14.548s ########## END ITERATION NO. 6 ########## Sun Jun 26 22:56:28 2016 It. 6 -28650.64704727 1.62D-07 -4.48D-04 5.83D-05 DIIS 5 5min14.548s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 22:56:28 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.11% 51.86% 0.02% 0.00% 4min30.207s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0499766407891684 number of electrons from numerical integration = 146.0003450849027899 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36373 266 -0.26686 >>> Total wall time: 2min 8.000s, and total CPU time : 4min54.463s ########## END ITERATION NO. 7 ########## Sun Jun 26 22:56:53 2016 It. 7 -28650.64704727 -6.55D-11 -2.82D-05 1.34D-05 DIIS 6 4min54.463s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 22:56:53 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 33.11% 52.09% 0.03% 0.00% 4min26.590s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0499895581880310 number of electrons from numerical integration = 146.0003450853656659 time spent in DFT integration = 13.56 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36373 266 -0.26686 >>> Total wall time: 0.00000000s, and total CPU time : 4min52.659s ########## END ITERATION NO. 8 ########## Sun Jun 26 22:57:17 2016 It. 8 -28650.64704727 2.18D-10 8.45D-06 1.24D-05 DIIS 7 4min52.659s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 22:57:17 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 34.44% 51.86% 0.03% 0.00% 4min21.551s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0499913181071179 number of electrons from numerical integration = 146.0003450854503058 time spent in DFT integration = 13.54 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36373 266 -0.26686 >>> Total wall time: 0.00000000s, and total CPU time : 4min45.541s ########## END ITERATION NO. 9 ########## Sun Jun 26 22:57:41 2016 It. 9 -28650.64704727 1.31D-10 -4.16D-06 5.07D-06 DIIS 8 4min45.541s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 22:57:41 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.70% 51.83% 0.04% 0.00% 4min13.734s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0499874872297141 number of electrons from numerical integration = 146.0003450853344020 time spent in DFT integration = 13.75 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36373 266 -0.26686 >>> Total wall time: 0.00000000s, and total CPU time : 4min38.543s ########## END ITERATION NO. 10 ########## Sun Jun 26 22:58:05 2016 It. 10 -28650.64704727 -2.26D-10 -1.45D-06 1.65D-07 DIIS 9 4min38.543s LL Sun Jun 26 ########## START ITERATION NO. 11 ########## Sun Jun 26 22:58:05 2016 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 45.99% 47.99% 0.12% 0.00% 3min42.211s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0499873880970654 number of electrons from numerical integration = 146.0003450853308493 time spent in DFT integration = 13.61 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min 5.802s ########## END ITERATION NO. 11 ########## Sun Jun 26 22:58:26 2016 It. 11 -28650.64704727 2.51D-10 1.63D-07 2.42D-08 DIIS 9 4min 5.802s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64136185 2.87D+04 0.00D+00 4.13D-02 6min 0.509s LL Sun Jun 26 It. 2 -28650.64702721 5.67D-03 -5.36D-03 1.18D-02 5min56.269s LL Sun Jun 26 It. 3 -28650.64613573 -8.91D-04 4.47D-02 8.14D-02 DIIS 2 5min35.017s LL Sun Jun 26 It. 4 -28650.64704695 9.11D-04 -3.84D-02 1.62D-03 DIIS 3 5min33.409s LL Sun Jun 26 It. 5 -28650.64704710 1.50D-07 -1.62D-04 1.00D-03 DIIS 4 5min19.837s LL Sun Jun 26 It. 6 -28650.64704727 1.62D-07 -4.48D-04 5.83D-05 DIIS 5 5min14.548s LL Sun Jun 26 It. 7 -28650.64704727 -6.55D-11 -2.82D-05 1.34D-05 DIIS 6 4min54.463s LL Sun Jun 26 It. 8 -28650.64704727 2.18D-10 8.45D-06 1.24D-05 DIIS 7 4min52.659s LL Sun Jun 26 It. 9 -28650.64704727 1.31D-10 -4.16D-06 5.07D-06 DIIS 8 4min45.541s LL Sun Jun 26 It. 10 -28650.64704727 -2.26D-10 -1.45D-06 1.65D-07 DIIS 9 4min38.543s LL Sun Jun 26 It. 11 -28650.64704727 2.51D-10 1.63D-07 2.42D-08 DIIS 9 4min 5.802s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 11 iterations. * Average elapsed time per iteration: LL : 34.90909091s TOTAL ENERGY ------------ Electronic energy : -30175.306964134295 Other contributions to the total energy Nuclear repulsion energy : 1524.659916867464 Sum of all contributions to the energy Total energy : -28650.647047266830 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.296901046 ( 2) -792.596260068 ( 2) -200.326993716 ( 2) -134.951871848 ( 4) -128.442392680 ( 2) -128.441360975 ( 4) -51.209777702 ( 2) -27.789471553 ( 4) -26.252782715 ( 2) -26.249863317 ( 4) -24.342776235 ( 2) -24.342769329 ( 4) -11.536217936 ( 2) -3.993558057 ( 4) -3.697811340 ( 2) -3.696568284 ( 4) -1.879045865 ( 2) -1.121079635 ( 4) -1.104318585 ( 2) -0.476778928 ( 4) -0.455975883 ( 4) -0.453544277 ( 2) -0.433468168 ( 2) -0.396997202 ( 2) -0.395932375 ( 4) * Virtual eigenvalues, f = 0.0000 -0.020463546 ( 2) -0.017498941 ( 4) 0.000498160 ( 2) 0.120832165 ( 4) 0.129537968 ( 4) 0.129884569 ( 2) 0.131522167 ( 2) 0.270433657 ( 4) 0.470735802 ( 2) 0.577605066 ( 4) 0.603546415 ( 2) 0.603867641 ( 4) 0.654565192 ( 4) 0.657259758 ( 2) 0.802578018 ( 4) 0.816311751 ( 2) 0.821558669 ( 4) 0.830320090 ( 2) 0.974615175 ( 4) 0.988806881 ( 2) 1.035724320 ( 2) 1.035896296 ( 4) 1.255297484 ( 4) 1.322630972 ( 2) 1.666870086 ( 2) 1.812101167 ( 4) 2.830329337 ( 4) 2.833019657 ( 2) 2.928656861 ( 2) 2.930066021 ( 4) 2.970682444 ( 2) 3.182882481 ( 4) 3.294732327 ( 4) 3.301785111 ( 2) 3.302951217 ( 4) 3.314138345 ( 2) 3.314342656 ( 4) 3.351727401 ( 2) 3.404140101 ( 4) 3.457263734 ( 2) 3.457429911 ( 4) 3.579075393 ( 2) 3.663351784 ( 4) 3.663635777 ( 2) 3.725032292 ( 4) 3.767468563 ( 2) 3.828912887 ( 2) 3.891629061 ( 4) 4.112685519 ( 2) 4.112900461 ( 4) 4.701412198 ( 4) 5.870962739 ( 4) 6.156720726 ( 2) 7.876893648 ( 2) 10.827975636 ( 4) 10.834331913 ( 2) 10.915462756 ( 2) 10.921416188 ( 4) 11.050217973 ( 2) 11.345847585 ( 4) 12.949827727 ( 4) 13.361946620 ( 2) 13.583184283 ( 4) 27.041161734 ( 4) 27.308989536 ( 2) 36.919784312 ( 2) 38.860282485 ( 4) 40.116835381 ( 2) 40.263152399 ( 4) 41.340555441 ( 4) 41.373331642 ( 2) 41.390282267 ( 2) 41.425598124 ( 4) 41.526084343 ( 2) 41.741938598 ( 4) 105.323051678 ( 4) 108.588449871 ( 4) 108.590156206 ( 2) 109.019346463 ( 4) 109.132424654 ( 2) 141.233510832 ( 2) 190.765758793 ( 2) 190.774863555 ( 4) 191.268416851 ( 2) 191.300510975 ( 4) 191.358916463 ( 2) 191.467825886 ( 4) 263.928141671 ( 4) 271.784747286 ( 2) 271.867479593 ( 4) 395.505457388 ( 4) 395.702335922 ( 2) 451.085865505 ( 2) 624.943098448 ( 4) 643.850081890 ( 2) 643.914232685 ( 4) 1245.192130807 ( 2) 1429.711073411 ( 4) 1442.382966582 ( 4) 1442.547805017 ( 2) 1477.146005077 ( 2) 1477.194916865 ( 4) 3053.264818417 ( 2) 3214.905290323 ( 4) 3339.938203978 ( 2) 3339.972783229 ( 4) 5588.577507071 ( 4) 5588.696361833 ( 2) 6722.643077091 ( 2) 7187.982247806 ( 4) 7531.164791247 ( 2) 7531.186490669 ( 4) 13398.554148282 ( 2) 16236.824152485 ( 4) 17223.640508803 ( 6) 23503.368890993 ( 4) 23503.424639250 ( 2) 24635.936989433 ( 2) 39128.987368878 ( 4) 42422.080042380 ( 6) 42755.392670872 ( 2) 71494.872246284 ( 2) 117125.004878782 ( 2) 190541.639427050 ( 2) 311475.453836114 ( 2) 518823.469337023 ( 2) 898377.958410840 ( 2) 1699492.867263774 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.458916434 ( 2) -625.084623342 ( 4) -187.482996375 ( 2) -155.365347980 ( 4) -45.414465383 ( 2) -37.040138315 ( 4) -24.342772165 ( 6) -14.096322874 ( 2) -14.093543246 ( 4) -13.699601722 ( 2) -13.697080628 ( 4) -13.695527492 ( 2) -9.285529400 ( 2) -7.298622354 ( 4) -1.275072907 ( 2) -1.160322005 ( 4) -1.041478797 ( 2) -0.828110740 ( 4) -0.443092854 ( 2) -0.442143883 ( 4) -0.425993150 ( 4) -0.425843346 ( 2) -0.403482972 ( 2) -0.363725291 ( 4) * Virtual eigenvalues, f = 0.0000 -0.266857337 ( 2) -0.234731267 ( 4) -0.228277375 ( 2) -0.184439735 ( 4) -0.181092910 ( 2) 0.016859760 ( 2) 0.018658911 ( 4) 0.145252475 ( 2) 0.151496316 ( 4) 0.159832273 ( 2) 0.179613172 ( 4) 0.179676704 ( 2) 0.199741593 ( 2) 0.208673962 ( 4) 0.381572582 ( 2) 0.440100274 ( 2) 0.440429740 ( 4) 0.462884158 ( 2) 0.483704749 ( 4) 0.649420441 ( 2) 0.658159320 ( 4) 0.773688818 ( 4) 0.773910683 ( 2) 0.808504383 ( 2) 0.812617617 ( 4) 0.916135782 ( 2) 0.924224195 ( 2) 0.926876631 ( 4) 0.963104878 ( 2) 0.991858375 ( 4) 1.223342365 ( 2) 1.303494379 ( 4) 1.472515266 ( 2) 1.571670024 ( 4) 2.769255938 ( 4) 2.770474324 ( 2) 2.837048048 ( 2) 2.846703395 ( 4) 2.941617815 ( 2) 3.050364133 ( 4) 3.050750036 ( 2) 3.085470743 ( 2) 3.090791477 ( 4) 3.149654841 ( 4) 3.155688735 ( 2) 3.351665844 ( 4) 3.399675532 ( 2) 3.399805311 ( 4) 3.443193596 ( 2) 3.663684975 ( 4) 3.666178416 ( 2) 3.686224542 ( 2) 3.687232613 ( 4) 3.947314986 ( 2) 4.028044771 ( 4) 5.930520885 ( 2) 5.946944181 ( 4) 6.031857667 ( 2) 7.297629796 ( 4) 10.327994538 ( 2) 10.362359267 ( 4) 10.470844157 ( 2) 10.494880933 ( 4) 10.507171980 ( 2) 10.926929880 ( 4) 10.933378898 ( 2) 10.935307272 ( 2) 10.937380632 ( 4) 11.173316325 ( 4) 11.175177439 ( 2) 25.140160324 ( 2) 27.137902721 ( 4) 27.137932461 ( 2) 30.181737250 ( 4) 32.880319041 ( 2) 32.924131381 ( 4) 33.283685981 ( 2) 33.316914854 ( 4) 33.350072323 ( 2) 41.392972866 ( 4) 41.405607825 ( 2) 41.437787286 ( 4) 41.445103426 ( 2) 41.572750463 ( 2) 41.592920831 ( 4) 89.388158562 ( 2) 92.515718955 ( 2) 92.546547390 ( 4) 93.600219764 ( 2) 93.622416772 ( 4) 93.648587479 ( 2) 104.857858454 ( 4) 108.990433070 ( 4) 108.990439226 ( 2) 190.767461671 ( 4) 190.807925697 ( 2) 191.313120386 ( 4) 191.319493685 ( 2) 191.360369679 ( 2) 191.407243822 ( 4) 246.079449656 ( 2) 246.101015496 ( 4) 249.264508687 ( 2) 249.279764574 ( 4) 249.297029623 ( 2) 274.029242494 ( 2) 316.397281549 ( 4) 395.581151560 ( 6) 662.999506094 ( 2) 663.013288678 ( 4) 673.923410696 ( 2) 673.933067209 ( 4) 673.944198677 ( 2) 757.147679533 ( 2) 865.167647260 ( 4) 1442.446680448 ( 6) 1918.696290787 ( 2) 1986.755313302 ( 2) 1986.762300610 ( 4) 2039.947779290 ( 2) 2039.952589235 ( 4) 2039.958308952 ( 2) 2179.359257645 ( 4) 4483.649359811 ( 2) 5089.189966081 ( 4) 5588.623702303 ( 6) 9730.013555109 ( 2) 11078.316587476 ( 4) 19819.351496496 ( 2) 22669.831450222 ( 4) 23503.390578238 ( 6) 38524.186425522 ( 2) 44278.226498782 ( 4) 72926.090368532 ( 2) 84203.502164503 ( 4) 137309.801302917 ( 2) 159111.194181323 ( 4) 262869.953047002 ( 2) 304712.317867314 ( 4) 526740.178907944 ( 2) 604653.477326325 ( 4) 1158296.002885965 ( 2) 1289864.188322273 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26685734 au (symmetry E1u) - E(HOMO) : -0.36372529 au (symmetry E1u) ------------------------------------------ gap : 0.09686795 au * INFO: E(LUMO) - E(HOMO) small or negative. Trust radius increased due to good ratio. Updated trust radius 0.50000 WARNING>>>> Due to limitations of the accuracy of the numerical gradients WARNING>>>> thresholds for convergence of geometry optimization has been reset New thresholds: Gradient norm 0.00010000 Step norm 0.00010000 Energy change 0.00010000 Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7896226755011688 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7889159647293655 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7889153602099128 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1524.565086376979 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7896226755 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7896226755 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7889159647 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7889159647 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7889153602 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7889153602 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0053819479 0.0000000000 0.0000000000 F -2.0053819479 0.0000000000 0.0000000000 F 0.0000000000 2.0050079727 0.0000000000 F 0.0000000000 -2.0050079727 0.0000000000 F 0.0000000000 0.0000000000 2.0050076528 F 0.0000000000 0.0000000000 -2.0050076528 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.005382 0.000000 F 2 2.005382 4.010764 0.000000 F 1 2.005008 2.835774 2.835774 0.000000 F 2 2.005008 2.835774 2.835774 4.010016 0.000000 F 1 2.005008 2.835774 2.835774 2.835509 2.835509 0.000000 F 2 2.005008 2.835774 2.835774 2.835509 2.835509 4.010015 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.005382 bond distance: F 2 U 2.005382 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1524.565086376979 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1524.565086376979 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7896226755 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7896226755 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7889159647 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7889159647 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7889153602 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7889153602 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0053819479 0.0000000000 0.0000000000 F -2.0053819479 0.0000000000 0.0000000000 F 0.0000000000 2.0050079727 0.0000000000 F 0.0000000000 -2.0050079727 0.0000000000 F 0.0000000000 0.0000000000 2.0050076528 F 0.0000000000 0.0000000000 -2.0050076528 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.005382 0.000000 F 2 2.005382 4.010764 0.000000 F 1 2.005008 2.835774 2.835774 0.000000 F 2 2.005008 2.835774 2.835774 4.010016 0.000000 F 1 2.005008 2.835774 2.835774 2.835509 2.835509 0.000000 F 2 2.005008 2.835774 2.835774 2.835509 2.835509 4.010015 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.005382 bond distance: F 2 U 2.005382 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1524.565086376979 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.86 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 40.97 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 22:58:32 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6470472665787 * Heading : atomic start for UF6 Sun Jun 26 22:58:05 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.55% 39.39% 0.01% 0.00% 5min29.469s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496592651010133 number of electrons from numerical integration = 146.0001222852175999 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39598 37 -0.02051 E_HOMO...E_LUMO, symmetry 2: 265 -0.36379 266 -0.26693 It. 1 -28650.64680895 2.87D+04 0.00D+00 2.43D-03 5min59.990s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 22:59:03 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.54% 39.39% 0.01% 0.00% 5min29.438s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496293019128871 number of electrons from numerical integration = 146.0003449904411355 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39584 37 -0.02048 E_HOMO...E_LUMO, symmetry 2: 265 -0.36374 266 -0.26704 >>> Total wall time: 0.00000000s, and total CPU time : 5min56.472s ########## END ITERATION NO. 2 ########## Sun Jun 26 22:59:33 2016 It. 2 -28650.64705923 2.50D-04 3.43D-04 9.83D-04 5min56.472s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 22:59:33 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.20% 48.45% 0.01% 0.00% 4min56.180s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0499799016511133 number of electrons from numerical integration = 146.0003449191077607 time spent in DFT integration = 13.58 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39590 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36374 266 -0.26686 >>> Total wall time: 0.00000000s, and total CPU time : 5min22.996s ########## END ITERATION NO. 3 ########## Sun Jun 26 23:00:00 2016 It. 3 -28650.64705608 -3.15D-06 1.90D-03 4.64D-03 DIIS 2 5min22.996s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 23:00:00 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.32% 48.76% 0.01% 0.00% 4min56.051s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0495910956377656 number of electrons from numerical integration = 146.0003449897619419 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 0.00000000s, and total CPU time : 5min21.231s ########## END ITERATION NO. 4 ########## Sun Jun 26 23:00:28 2016 It. 4 -28650.64705915 3.07D-06 -2.18D-03 1.32D-03 DIIS 3 5min21.231s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 23:00:28 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.60% 50.18% 0.01% 0.00% 4min50.629s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496904975984762 number of electrons from numerical integration = 146.0003449713723853 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 0.00000000s, and total CPU time : 5min17.019s ########## END ITERATION NO. 5 ########## Sun Jun 26 23:00:54 2016 It. 5 -28650.64705941 2.65D-07 5.80D-04 1.83D-04 DIIS 4 5min17.019s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 23:00:54 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.97% 51.43% 0.02% 0.00% 4min41.148s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496757491550852 number of electrons from numerical integration = 146.0003449740695203 time spent in DFT integration = 13.58 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 2min 8.000s, and total CPU time : 5min 6.696s ########## END ITERATION NO. 6 ########## Sun Jun 26 23:01:20 2016 It. 6 -28650.64705942 5.64D-09 -5.11D-05 3.92D-05 DIIS 5 5min 6.696s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 23:01:20 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.49% 51.98% 0.03% 0.00% 4min28.766s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496759118916543 number of electrons from numerical integration = 146.0003449746476463 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 0.00000000s, and total CPU time : 4min53.908s ########## END ITERATION NO. 7 ########## Sun Jun 26 23:01:45 2016 It. 7 -28650.64705942 1.89D-10 -1.35D-05 2.36D-06 DIIS 6 4min53.908s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 23:01:45 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 38.67% 51.27% 0.05% 0.00% 4min 6.348s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496751281949628 number of electrons from numerical integration = 146.0003449745815658 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 0.00000000s, and total CPU time : 4min30.201s ########## END ITERATION NO. 8 ########## Sun Jun 26 23:02:08 2016 It. 8 -28650.64705942 -1.20D-10 9.45D-07 7.63D-07 DIIS 7 4min30.201s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 23:02:08 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 42.63% 49.79% 0.08% 0.00% 3min52.672s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496755876882844 number of electrons from numerical integration = 146.0003449746140518 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 0.00000000s, and total CPU time : 4min17.013s ########## END ITERATION NO. 9 ########## Sun Jun 26 23:02:30 2016 It. 9 -28650.64705942 1.46D-10 -2.92D-07 1.83D-07 DIIS 8 4min17.013s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 23:02:30 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 47.45% 47.06% 0.10% 0.00% 3min36.754s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496753735624225 number of electrons from numerical integration = 146.0003449746072306 time spent in DFT integration = 13.61 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min 0.954s ########## END ITERATION NO. 10 ########## Sun Jun 26 23:02:50 2016 It. 10 -28650.64705942 3.64D-12 -7.12D-08 4.14D-08 DIIS 8 4min 0.954s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64680895 2.87D+04 0.00D+00 2.43D-03 5min59.990s LL Sun Jun 26 It. 2 -28650.64705923 2.50D-04 3.43D-04 9.83D-04 5min56.472s LL Sun Jun 26 It. 3 -28650.64705608 -3.15D-06 1.90D-03 4.64D-03 DIIS 2 5min22.996s LL Sun Jun 26 It. 4 -28650.64705915 3.07D-06 -2.18D-03 1.32D-03 DIIS 3 5min21.231s LL Sun Jun 26 It. 5 -28650.64705941 2.65D-07 5.80D-04 1.83D-04 DIIS 4 5min17.019s LL Sun Jun 26 It. 6 -28650.64705942 5.64D-09 -5.11D-05 3.92D-05 DIIS 5 5min 6.696s LL Sun Jun 26 It. 7 -28650.64705942 1.89D-10 -1.35D-05 2.36D-06 DIIS 6 4min53.908s LL Sun Jun 26 It. 8 -28650.64705942 -1.20D-10 9.45D-07 7.63D-07 DIIS 7 4min30.201s LL Sun Jun 26 It. 9 -28650.64705942 1.46D-10 -2.92D-07 1.83D-07 DIIS 8 4min17.013s LL Sun Jun 26 It. 10 -28650.64705942 3.64D-12 -7.12D-08 4.14D-08 DIIS 8 4min 0.954s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30175.212145795442 Other contributions to the total energy Nuclear repulsion energy : 1524.565086376979 Sum of all contributions to the energy Total energy : -28650.647059418461 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.296962537 ( 2) -792.596320468 ( 2) -200.327052652 ( 2) -134.951931755 ( 2) -134.951930070 ( 2) -128.442451595 ( 2) -128.441421109 ( 2) -128.441418958 ( 2) -51.209835881 ( 2) -27.789531557 ( 2) -27.789527611 ( 2) -26.252840395 ( 2) -26.249923837 ( 2) -26.249919063 ( 2) -24.342817882 ( 2) -24.342813167 ( 2) -24.342702592 ( 2) -11.536274016 ( 2) -3.993614079 ( 2) -3.993610663 ( 2) -3.697865827 ( 2) -3.696624390 ( 2) -3.696619661 ( 2) -1.879081463 ( 2) -1.121118365 ( 2) -1.121015373 ( 2) -1.104319517 ( 2) -0.476817539 ( 2) -0.476720495 ( 2) -0.455986659 ( 2) -0.455930843 ( 2) -0.453526588 ( 2) -0.433477003 ( 2) -0.396996759 ( 2) -0.395950338 ( 2) -0.395911520 ( 2) * Virtual eigenvalues, f = 0.0000 -0.020473659 ( 2) -0.017570041 ( 2) -0.017547091 ( 2) 0.000439240 ( 2) 0.120818997 ( 2) 0.120821822 ( 2) 0.129532154 ( 2) 0.129544187 ( 2) 0.129868439 ( 2) 0.131522294 ( 2) 0.270245465 ( 2) 0.270399845 ( 2) 0.470732600 ( 2) 0.577590449 ( 2) 0.577592865 ( 2) 0.603536623 ( 2) 0.603852709 ( 2) 0.603863721 ( 2) 0.654559595 ( 2) 0.654589730 ( 2) 0.657270189 ( 2) 0.802576359 ( 4) 0.816302751 ( 2) 0.821556210 ( 2) 0.821592354 ( 2) 0.830380318 ( 2) 0.974540014 ( 2) 0.974575876 ( 2) 0.988747109 ( 2) 1.035624754 ( 2) 1.035776366 ( 2) 1.035839592 ( 2) 1.255163940 ( 2) 1.255288979 ( 2) 1.322551708 ( 2) 1.666729532 ( 2) 1.811821261 ( 2) 1.812078482 ( 2) 2.830302581 ( 2) 2.830312979 ( 2) 2.832996791 ( 2) 2.928619587 ( 2) 2.930026701 ( 2) 2.930030791 ( 2) 2.970701112 ( 2) 3.182813500 ( 2) 3.182858017 ( 2) 3.294651228 ( 2) 3.294699391 ( 2) 3.301755286 ( 2) 3.302895162 ( 2) 3.302935715 ( 2) 3.314075900 ( 2) 3.314275973 ( 2) 3.314285098 ( 2) 3.351733704 ( 2) 3.404146950 ( 2) 3.404321430 ( 2) 3.457223043 ( 2) 3.457387972 ( 4) 3.578915271 ( 2) 3.663281851 ( 2) 3.663285052 ( 2) 3.663576482 ( 2) 3.724960554 ( 2) 3.724972659 ( 2) 3.767540749 ( 2) 3.828843150 ( 2) 3.891480004 ( 2) 3.891968505 ( 2) 4.112462296 ( 2) 4.112637199 ( 2) 4.112819670 ( 2) 4.700637971 ( 2) 4.701349010 ( 2) 5.870668159 ( 2) 5.870923507 ( 2) 6.156645603 ( 2) 7.876507171 ( 2) 10.827940230 ( 2) 10.827951093 ( 2) 10.834301752 ( 2) 10.915417831 ( 2) 10.921368899 ( 2) 10.921373592 ( 2) 11.050200533 ( 2) 11.345594357 ( 2) 11.345800609 ( 2) 12.949722869 ( 2) 12.949765721 ( 2) 13.361873418 ( 2) 13.583004392 ( 2) 13.583129011 ( 2) 27.040929222 ( 2) 27.041118747 ( 2) 27.308876446 ( 2) 36.919464550 ( 2) 38.860179878 ( 2) 38.860222156 ( 2) 40.116765755 ( 2) 40.263022430 ( 2) 40.263095183 ( 2) 41.340516207 ( 2) 41.340541574 ( 2) 41.373305355 ( 2) 41.390244037 ( 2) 41.425553197 ( 2) 41.425565548 ( 2) 41.526070794 ( 2) 41.741771808 ( 2) 41.741891601 ( 2) 105.322965088 ( 2) 105.322991739 ( 2) 108.588394889 ( 2) 108.588407866 ( 2) 108.590086624 ( 2) 109.019082788 ( 2) 109.019298961 ( 2) 109.132317181 ( 2) 141.233225921 ( 2) 190.765732478 ( 2) 190.774818011 ( 2) 190.774844295 ( 2) 191.268397876 ( 2) 191.300464864 ( 2) 191.300500538 ( 2) 191.358897716 ( 2) 191.467731072 ( 2) 191.467779445 ( 2) 263.928056230 ( 2) 263.928081703 ( 2) 271.784679399 ( 2) 271.867387883 ( 2) 271.867420874 ( 2) 395.505291987 ( 2) 395.505412992 ( 2) 395.702239656 ( 2) 451.085608784 ( 2) 624.943018685 ( 2) 624.943037988 ( 2) 643.850015363 ( 2) 643.914148499 ( 2) 643.914173108 ( 2) 1245.191902409 ( 2) 1429.710998970 ( 4) 1442.382832937 ( 4) 1442.547722403 ( 2) 1477.145939611 ( 2) 1477.194838227 ( 4) 3053.264620094 ( 2) 3214.905219103 ( 4) 3339.938139469 ( 2) 3339.972709845 ( 4) 5588.577419399 ( 4) 5588.696300407 ( 2) 6722.642910300 ( 2) 7187.982180073 ( 4) 7531.164727757 ( 2) 7531.186421642 ( 4) 13398.554010650 ( 2) 16236.824087732 ( 4) 17223.640446225 ( 6) 23503.368847956 ( 4) 23503.424606943 ( 2) 24635.936875524 ( 2) 39128.987306090 ( 4) 42422.079980322 ( 6) 42755.392574502 ( 2) 71494.872162080 ( 2) 117125.004802738 ( 2) 190541.639356386 ( 2) 311475.453768907 ( 2) 518823.469271987 ( 2) 898377.958347238 ( 2) 1699492.867201103 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.458977050 ( 2) -625.084683800 ( 4) -187.483055405 ( 2) -155.365408038 ( 2) -155.365405673 ( 2) -45.414523571 ( 2) -37.040198352 ( 2) -37.040194340 ( 2) -24.342816036 ( 4) -24.342703203 ( 2) -14.096380514 ( 2) -14.093603708 ( 2) -14.093598903 ( 2) -13.699659283 ( 2) -13.697139195 ( 2) -13.697137926 ( 2) -13.695585664 ( 2) -9.285585286 ( 2) -7.298678440 ( 2) -7.298676849 ( 2) -1.275066615 ( 2) -1.160361629 ( 2) -1.160228951 ( 2) -1.041516190 ( 2) -0.828158612 ( 2) -0.828148822 ( 2) -0.443084057 ( 2) -0.442141959 ( 2) -0.442125965 ( 2) -0.426007478 ( 2) -0.425968436 ( 2) -0.425826892 ( 2) -0.403493993 ( 2) -0.363756533 ( 2) -0.363754234 ( 2) * Virtual eigenvalues, f = 0.0000 -0.266905321 ( 2) -0.234792219 ( 2) -0.234780688 ( 2) -0.228329087 ( 2) -0.184526280 ( 2) -0.184492983 ( 2) -0.181158222 ( 2) 0.016856457 ( 2) 0.018653695 ( 2) 0.018658708 ( 2) 0.145238585 ( 2) 0.151485813 ( 2) 0.151489108 ( 2) 0.159826558 ( 2) 0.179609751 ( 2) 0.179611916 ( 2) 0.179674426 ( 2) 0.199737439 ( 2) 0.208663385 ( 2) 0.208677498 ( 2) 0.381567111 ( 2) 0.440078483 ( 2) 0.440397443 ( 2) 0.440420636 ( 2) 0.462858091 ( 2) 0.483670092 ( 2) 0.483694574 ( 2) 0.649416506 ( 2) 0.658148219 ( 2) 0.658161928 ( 2) 0.773676072 ( 2) 0.773677239 ( 2) 0.773898775 ( 2) 0.808485118 ( 2) 0.812596877 ( 2) 0.812605097 ( 2) 0.916123858 ( 2) 0.924191699 ( 2) 0.926838303 ( 2) 0.926849616 ( 2) 0.963089178 ( 2) 0.991829286 ( 2) 0.991873478 ( 2) 1.223148397 ( 2) 1.303242794 ( 2) 1.303448849 ( 2) 1.472521390 ( 2) 1.571571362 ( 2) 1.571643240 ( 2) 2.769161308 ( 2) 2.769294410 ( 2) 2.770472615 ( 2) 2.836956370 ( 2) 2.846596510 ( 2) 2.846625035 ( 2) 2.941591706 ( 2) 3.050333211 ( 2) 3.050356909 ( 2) 3.050731423 ( 2) 3.085477966 ( 2) 3.090772270 ( 2) 3.090819485 ( 2) 3.149555928 ( 2) 3.149626649 ( 2) 3.155633528 ( 2) 3.351628201 ( 2) 3.351716269 ( 2) 3.399659211 ( 2) 3.399763547 ( 2) 3.399887057 ( 2) 3.443157038 ( 2) 3.663475661 ( 2) 3.663656737 ( 2) 3.666055331 ( 2) 3.686170625 ( 2) 3.687165975 ( 2) 3.687192416 ( 2) 3.947159741 ( 2) 4.027837634 ( 2) 4.027984351 ( 2) 5.930517037 ( 2) 5.946881544 ( 2) 5.947002885 ( 2) 6.031736850 ( 2) 7.297397540 ( 2) 7.297576022 ( 2) 10.327941938 ( 2) 10.362302249 ( 2) 10.362332366 ( 2) 10.470791024 ( 2) 10.494816313 ( 2) 10.494859206 ( 2) 10.507138484 ( 2) 10.926891066 ( 2) 10.926906876 ( 2) 10.933352577 ( 2) 10.935278561 ( 2) 10.937326462 ( 2) 10.937375192 ( 2) 11.173118611 ( 2) 11.173271036 ( 2) 11.175057644 ( 2) 25.140005313 ( 2) 27.137843728 ( 2) 27.137862264 ( 2) 27.138017312 ( 2) 30.181483022 ( 2) 30.181680369 ( 2) 32.880262359 ( 2) 32.924074596 ( 2) 32.924079258 ( 2) 33.283629258 ( 2) 33.316855580 ( 2) 33.316863883 ( 2) 33.350018508 ( 2) 41.392932672 ( 2) 41.392936871 ( 2) 41.405575669 ( 2) 41.437734827 ( 2) 41.437773281 ( 2) 41.445074217 ( 2) 41.572675420 ( 2) 41.592838953 ( 2) 41.592872806 ( 2) 89.388012774 ( 2) 92.515660732 ( 2) 92.546488852 ( 2) 92.546490273 ( 2) 93.600161616 ( 2) 93.622355954 ( 2) 93.622361364 ( 2) 93.648530651 ( 2) 104.857629324 ( 2) 104.857800770 ( 2) 108.990375752 ( 2) 108.990379777 ( 2) 108.990528366 ( 2) 190.767417061 ( 2) 190.767435767 ( 2) 190.807899618 ( 2) 191.313069025 ( 2) 191.313119145 ( 2) 191.319470362 ( 2) 191.360315988 ( 2) 191.407198547 ( 2) 191.407205700 ( 2) 246.079390720 ( 2) 246.100956582 ( 2) 246.100957627 ( 2) 249.264449836 ( 2) 249.279703548 ( 2) 249.279708119 ( 2) 249.296971654 ( 2) 274.029110604 ( 2) 316.397079907 ( 2) 316.397223023 ( 2) 395.581096141 ( 4) 395.581238494 ( 2) 662.999446490 ( 2) 663.013229473 ( 4) 673.923351146 ( 2) 673.933006284 ( 2) 673.933009295 ( 2) 673.944139881 ( 2) 757.147560993 ( 2) 865.167473149 ( 2) 865.167587548 ( 2) 1442.446627227 ( 6) 1918.696184887 ( 2) 1986.755252888 ( 2) 1986.762240306 ( 4) 2039.947718889 ( 2) 2039.952528209 ( 4) 2039.958249049 ( 2) 2179.359109200 ( 4) 4483.649265686 ( 2) 5089.189841448 ( 4) 5588.623652065 ( 6) 9730.013471515 ( 2) 11078.316484132 ( 4) 19819.351421360 ( 2) 22669.831363735 ( 4) 23503.390532121 ( 6) 38524.186356267 ( 2) 44278.226423671 ( 4) 72926.090302837 ( 2) 84203.502096045 ( 4) 137309.801239142 ( 2) 159111.194116341 ( 4) 262869.952984178 ( 2) 304712.317804009 ( 4) 526740.178845572 ( 2) 604653.477263783 ( 4) 1158296.002823851 ( 2) 1289864.188260164 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26690532 au (symmetry E1u) - E(HOMO) : -0.36375423 au (symmetry E1u) ------------------------------------------ gap : 0.09684891 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7882084619387957 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7889159647293655 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7889153602099128 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1524.754779600491 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7882084619 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7882084619 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7889159647 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7889159647 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7889153602 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7889153602 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0046335783 0.0000000000 0.0000000000 F -2.0046335783 0.0000000000 0.0000000000 F 0.0000000000 2.0050079727 0.0000000000 F 0.0000000000 -2.0050079727 0.0000000000 F 0.0000000000 0.0000000000 2.0050076528 F 0.0000000000 0.0000000000 -2.0050076528 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.004634 0.000000 F 2 2.004634 4.009267 0.000000 F 1 2.005008 2.835245 2.835245 0.000000 F 2 2.005008 2.835245 2.835245 4.010016 0.000000 F 1 2.005008 2.835245 2.835245 2.835509 2.835509 0.000000 F 2 2.005008 2.835245 2.835245 2.835509 2.835509 4.010015 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.004634 bond distance: F 2 U 2.004634 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1524.754779600491 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1524.754779600491 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7882084619 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7882084619 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7889159647 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7889159647 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7889153602 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7889153602 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0046335783 0.0000000000 0.0000000000 F -2.0046335783 0.0000000000 0.0000000000 F 0.0000000000 2.0050079727 0.0000000000 F 0.0000000000 -2.0050079727 0.0000000000 F 0.0000000000 0.0000000000 2.0050076528 F 0.0000000000 0.0000000000 -2.0050076528 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.004634 0.000000 F 2 2.004634 4.009267 0.000000 F 1 2.005008 2.835245 2.835245 0.000000 F 2 2.005008 2.835245 2.835245 4.010016 0.000000 F 1 2.005008 2.835245 2.835245 2.835509 2.835509 0.000000 F 2 2.005008 2.835245 2.835245 2.835509 2.835509 4.010015 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.004634 bond distance: F 2 U 2.004634 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1524.754779600491 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 29.33 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 40.15 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 23:02:57 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6470594184575 * Heading : atomic start for UF6 Sun Jun 26 23:02:30 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.54% 39.39% 0.01% 0.00% 5min30.207s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0503316585783296 number of electrons from numerical integration = 146.0007902119500045 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02038 E_HOMO...E_LUMO, symmetry 2: 265 -0.36359 266 -0.26676 It. 1 -28650.64753653 2.87D+04 0.00D+00 4.86D-03 6min 1.568s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 23:03:28 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.54% 39.39% 0.01% 0.00% 5min29.285s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0503924930859512 number of electrons from numerical integration = 146.0003451487973223 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39582 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36363 266 -0.26654 >>> Total wall time: 0.00000000s, and total CPU time : 5min56.398s ########## END ITERATION NO. 2 ########## Sun Jun 26 23:03:58 2016 It. 2 -28650.64703410 -5.02D-04 -6.86D-04 1.97D-03 5min56.398s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 23:03:58 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.38% 47.72% 0.01% 0.00% 4min59.664s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496964484032105 number of electrons from numerical integration = 146.0003452922404392 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39588 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26690 >>> Total wall time: 0.00000000s, and total CPU time : 5min25.859s ########## END ITERATION NO. 3 ########## Sun Jun 26 23:04:25 2016 It. 3 -28650.64702159 -1.25D-05 -3.79D-03 9.25D-03 DIIS 2 5min25.859s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 23:04:25 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.42% 48.09% 0.01% 0.00% 4min59.891s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0504669584236126 number of electrons from numerical integration = 146.0003451502723806 time spent in DFT integration = 13.71 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36370 266 -0.26680 >>> Total wall time: 0.00000000s, and total CPU time : 5min25.273s ########## END ITERATION NO. 4 ########## Sun Jun 26 23:04:53 2016 It. 4 -28650.64703378 1.22D-05 4.34D-03 2.64D-03 DIIS 3 5min25.273s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 23:04:53 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.77% 49.44% 0.01% 0.00% 4min53.961s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502688210534643 number of electrons from numerical integration = 146.0003451869885396 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26681 >>> Total wall time: 0.00000000s, and total CPU time : 5min19.619s ########## END ITERATION NO. 5 ########## Sun Jun 26 23:05:19 2016 It. 5 -28650.64703483 1.06D-06 -1.16D-03 3.64D-04 DIIS 4 5min19.619s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 23:05:19 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 27.92% 50.91% 0.01% 0.00% 4min45.434s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502996355291998 number of electrons from numerical integration = 146.0003451816547226 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26681 >>> Total wall time: 2min 8.000s, and total CPU time : 5min10.486s ########## END ITERATION NO. 6 ########## Sun Jun 26 23:05:46 2016 It. 6 -28650.64703486 2.25D-08 1.02D-04 7.69D-05 DIIS 5 5min10.486s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 23:05:46 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.18% 51.82% 0.02% 0.00% 4min33.457s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502983828133665 number of electrons from numerical integration = 146.0003451804866472 time spent in DFT integration = 13.71 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26681 >>> Total wall time: 0.00000000s, and total CPU time : 4min58.276s ########## END ITERATION NO. 7 ########## Sun Jun 26 23:06:11 2016 It. 7 -28650.64703486 1.01D-09 2.62D-05 4.92D-06 DIIS 6 4min58.276s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 23:06:11 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.86% 51.75% 0.04% 0.00% 4min12.848s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0503003373355568 number of electrons from numerical integration = 146.0003451806327917 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26681 >>> Total wall time: 0.00000000s, and total CPU time : 4min36.694s ########## END ITERATION NO. 8 ########## Sun Jun 26 23:06:34 2016 It. 8 -28650.64703486 1.82D-11 -1.91D-06 1.57D-06 DIIS 7 4min36.694s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 23:06:34 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.45% 50.74% 0.07% 0.00% 4min 0.352s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502992146454062 number of electrons from numerical integration = 146.0003451805654890 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26681 >>> Total wall time: 0.00000000s, and total CPU time : 4min24.145s ########## END ITERATION NO. 9 ########## Sun Jun 26 23:06:57 2016 It. 9 -28650.64703486 -4.22D-10 4.46D-07 4.03D-07 DIIS 8 4min24.145s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 23:06:57 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 44.43% 48.78% 0.08% 0.00% 3min47.211s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502996945833729 number of electrons from numerical integration = 146.0003451805799273 time spent in DFT integration = 13.71 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min12.182s ########## END ITERATION NO. 10 ########## Sun Jun 26 23:07:18 2016 It. 10 -28650.64703486 -5.09D-11 1.64D-07 8.41D-08 DIIS 8 4min12.182s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64753653 2.87D+04 0.00D+00 4.86D-03 6min 1.568s LL Sun Jun 26 It. 2 -28650.64703410 -5.02D-04 -6.86D-04 1.97D-03 5min56.398s LL Sun Jun 26 It. 3 -28650.64702159 -1.25D-05 -3.79D-03 9.25D-03 DIIS 2 5min25.859s LL Sun Jun 26 It. 4 -28650.64703378 1.22D-05 4.34D-03 2.64D-03 DIIS 3 5min25.273s LL Sun Jun 26 It. 5 -28650.64703483 1.06D-06 -1.16D-03 3.64D-04 DIIS 4 5min19.619s LL Sun Jun 26 It. 6 -28650.64703486 2.25D-08 1.02D-04 7.69D-05 DIIS 5 5min10.486s LL Sun Jun 26 It. 7 -28650.64703486 1.01D-09 2.62D-05 4.92D-06 DIIS 6 4min58.276s LL Sun Jun 26 It. 8 -28650.64703486 1.82D-11 -1.91D-06 1.57D-06 DIIS 7 4min36.694s LL Sun Jun 26 It. 9 -28650.64703486 -4.22D-10 4.46D-07 4.03D-07 DIIS 8 4min24.145s LL Sun Jun 26 It. 10 -28650.64703486 -5.09D-11 1.64D-07 8.41D-08 DIIS 8 4min12.182s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30175.401814457884 Other contributions to the total energy Nuclear repulsion energy : 1524.754779600491 Sum of all contributions to the energy Total energy : -28650.647034857393 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.296839456 ( 2) -792.596199566 ( 2) -200.326934676 ( 2) -134.951813522 ( 2) -134.951811835 ( 2) -128.442333661 ( 2) -128.441302887 ( 2) -128.441300734 ( 2) -51.209719425 ( 2) -27.789415396 ( 2) -27.789411445 ( 2) -26.252724939 ( 2) -26.249807471 ( 2) -26.249802692 ( 2) -24.342840711 ( 2) -24.342729941 ( 2) -24.342725412 ( 2) -11.536161765 ( 2) -3.993505370 ( 2) -3.993501949 ( 2) -3.697756775 ( 2) -3.696516829 ( 2) -3.696512090 ( 2) -1.879010245 ( 2) -1.121144340 ( 2) -1.121040799 ( 2) -1.104317186 ( 2) -0.476837475 ( 2) -0.476740215 ( 2) -0.456021086 ( 2) -0.455966252 ( 2) -0.453560955 ( 2) -0.433459178 ( 2) -0.396998852 ( 2) -0.395953068 ( 2) -0.395913022 ( 2) * Virtual eigenvalues, f = 0.0000 -0.020453445 ( 2) -0.017450772 ( 2) -0.017427766 ( 2) 0.000557149 ( 2) 0.120842509 ( 2) 0.120845168 ( 2) 0.129531715 ( 2) 0.129543723 ( 2) 0.129900787 ( 2) 0.131522111 ( 2) 0.270467585 ( 2) 0.270622166 ( 2) 0.470739031 ( 2) 0.577617271 ( 2) 0.577619686 ( 2) 0.603555780 ( 2) 0.603871531 ( 2) 0.603882977 ( 2) 0.654540658 ( 2) 0.654570472 ( 2) 0.657249663 ( 2) 0.802579107 ( 4) 0.816320757 ( 2) 0.821524667 ( 2) 0.821561187 ( 2) 0.830260170 ( 2) 0.974654399 ( 2) 0.974690313 ( 2) 0.988866686 ( 2) 1.035806387 ( 2) 1.035970768 ( 2) 1.036016511 ( 2) 1.255306068 ( 2) 1.255431069 ( 2) 1.322710376 ( 2) 1.667010667 ( 2) 1.812124026 ( 2) 1.812380954 ( 2) 2.830345737 ( 2) 2.830356088 ( 2) 2.833042584 ( 2) 2.928694109 ( 2) 2.930101265 ( 2) 2.930105319 ( 2) 2.970663632 ( 2) 3.182906966 ( 2) 3.182950907 ( 2) 3.294765307 ( 2) 3.294813771 ( 2) 3.301814189 ( 2) 3.302967623 ( 2) 3.303007541 ( 2) 3.314200477 ( 2) 3.314400729 ( 2) 3.314409491 ( 2) 3.351721049 ( 2) 3.403958078 ( 2) 3.404133474 ( 2) 3.457304438 ( 2) 3.457471054 ( 4) 3.579235598 ( 2) 3.663418386 ( 2) 3.663421001 ( 2) 3.663694788 ( 2) 3.725092170 ( 2) 3.725103774 ( 2) 3.767392353 ( 2) 3.828982766 ( 2) 3.891297033 ( 2) 3.891778724 ( 2) 4.112818674 ( 2) 4.113071491 ( 2) 4.113163948 ( 2) 4.701475876 ( 2) 4.702186890 ( 2) 5.871002140 ( 2) 5.871257830 ( 2) 6.156795925 ( 2) 7.877280723 ( 2) 10.828000225 ( 2) 10.828011060 ( 2) 10.834362117 ( 2) 10.915507668 ( 2) 10.921458796 ( 2) 10.921463465 ( 2) 11.050235349 ( 2) 11.345894715 ( 2) 11.346100768 ( 2) 12.949889847 ( 2) 12.949932805 ( 2) 13.362019928 ( 2) 13.583239708 ( 2) 13.583364752 ( 2) 27.041204849 ( 2) 27.041394619 ( 2) 27.309102699 ( 2) 36.920104833 ( 2) 38.860342942 ( 2) 38.860385373 ( 2) 40.116905125 ( 2) 40.263209757 ( 2) 40.263282814 ( 2) 41.340569316 ( 2) 41.340594707 ( 2) 41.373357931 ( 2) 41.390320498 ( 2) 41.425630703 ( 2) 41.425643070 ( 2) 41.526097820 ( 2) 41.741985689 ( 2) 41.742105222 ( 2) 105.323111744 ( 2) 105.323138537 ( 2) 108.588492307 ( 2) 108.588504912 ( 2) 108.590225954 ( 2) 109.019394134 ( 2) 109.019610172 ( 2) 109.132532375 ( 2) 141.233796461 ( 2) 190.765784893 ( 2) 190.774883006 ( 2) 190.774909136 ( 2) 191.268435775 ( 2) 191.300521477 ( 2) 191.300557130 ( 2) 191.358935175 ( 2) 191.467872373 ( 2) 191.467920660 ( 2) 263.928201771 ( 2) 263.928227357 ( 2) 271.784815316 ( 2) 271.867538442 ( 2) 271.867571597 ( 2) 395.505501869 ( 2) 395.505623037 ( 2) 395.702432229 ( 2) 451.086122841 ( 2) 624.943159039 ( 2) 624.943178431 ( 2) 643.850148562 ( 2) 643.914292387 ( 2) 643.914317123 ( 2) 1245.192359689 ( 2) 1429.711134583 ( 4) 1442.383010743 ( 4) 1442.547887661 ( 2) 1477.146070683 ( 2) 1477.194977407 ( 4) 3053.265017106 ( 2) 3214.905351896 ( 4) 3339.938268609 ( 2) 3339.972844368 ( 4) 5588.577550789 ( 4) 5588.696423272 ( 2) 6722.643244150 ( 2) 7187.982309498 ( 4) 7531.164854846 ( 2) 7531.186552085 ( 4) 13398.554286147 ( 2) 16236.824214215 ( 4) 17223.640571484 ( 6) 23503.368916554 ( 4) 23503.424671584 ( 2) 24635.937103588 ( 2) 39128.987430730 ( 4) 42422.080104538 ( 6) 42755.392767495 ( 2) 71494.872330717 ( 2) 117125.004955072 ( 2) 190541.639498020 ( 2) 311475.453903665 ( 2) 518823.469402385 ( 2) 898377.958474780 ( 2) 1699492.867326786 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.458855718 ( 2) -625.084562889 ( 4) -187.482937241 ( 2) -155.365290183 ( 2) -155.365287815 ( 2) -45.414407096 ( 2) -37.040082192 ( 2) -37.040078174 ( 2) -24.342841115 ( 2) -24.342728280 ( 4) -14.096265137 ( 2) -14.093487489 ( 2) -14.093482678 ( 2) -13.699544064 ( 2) -13.697023241 ( 2) -13.697021959 ( 2) -13.695469211 ( 2) -9.285473426 ( 2) -7.298567774 ( 2) -7.298566180 ( 2) -1.275079349 ( 2) -1.160414953 ( 2) -1.160282246 ( 2) -1.041441343 ( 2) -0.828072631 ( 2) -0.828062850 ( 2) -0.443101928 ( 2) -0.442161991 ( 2) -0.442146208 ( 2) -0.426017606 ( 2) -0.425995380 ( 2) -0.425842862 ( 2) -0.403471766 ( 2) -0.363696272 ( 2) -0.363693981 ( 2) * Virtual eigenvalues, f = 0.0000 -0.266809298 ( 2) -0.234681788 ( 2) -0.234670240 ( 2) -0.228225599 ( 2) -0.184386407 ( 2) -0.184353287 ( 2) -0.181027276 ( 2) 0.016863044 ( 2) 0.018659130 ( 2) 0.018664130 ( 2) 0.145266356 ( 2) 0.151503527 ( 2) 0.151506812 ( 2) 0.159837989 ( 2) 0.179614425 ( 2) 0.179616514 ( 2) 0.179679059 ( 2) 0.199745730 ( 2) 0.208670443 ( 2) 0.208684555 ( 2) 0.381578056 ( 2) 0.440120734 ( 2) 0.440440172 ( 2) 0.440462024 ( 2) 0.462910236 ( 2) 0.483714967 ( 2) 0.483739450 ( 2) 0.649424331 ( 2) 0.658156703 ( 2) 0.658170467 ( 2) 0.773700392 ( 2) 0.773701558 ( 2) 0.773922596 ( 2) 0.808523623 ( 2) 0.812630151 ( 2) 0.812638353 ( 2) 0.916147705 ( 2) 0.924256708 ( 2) 0.926903733 ( 2) 0.926915072 ( 2) 0.963120580 ( 2) 0.991843301 ( 2) 0.991887557 ( 2) 1.223535575 ( 2) 1.303540088 ( 2) 1.303746758 ( 2) 1.472509216 ( 2) 1.571696867 ( 2) 1.571769274 ( 2) 2.769188492 ( 2) 2.769350722 ( 2) 2.770504959 ( 2) 2.837139481 ( 2) 2.846782413 ( 2) 2.846810629 ( 2) 2.941643950 ( 2) 3.050371305 ( 2) 3.050394597 ( 2) 3.050769070 ( 2) 3.085462902 ( 2) 3.090764102 ( 2) 3.090810719 ( 2) 3.149683114 ( 2) 3.149752626 ( 2) 3.155744300 ( 2) 3.351615453 ( 2) 3.351703579 ( 2) 3.399626899 ( 2) 3.399788512 ( 2) 3.399847153 ( 2) 3.443230181 ( 2) 3.663713168 ( 2) 3.663878672 ( 2) 3.666316211 ( 2) 3.686277163 ( 2) 3.687272693 ( 2) 3.687300390 ( 2) 3.947470683 ( 2) 4.028105234 ( 2) 4.028253535 ( 2) 5.930523930 ( 2) 5.946886388 ( 2) 5.947006972 ( 2) 6.031978173 ( 2) 7.297683748 ( 2) 7.297861803 ( 2) 10.328047190 ( 2) 10.362386431 ( 2) 10.362416383 ( 2) 10.470897339 ( 2) 10.494902872 ( 2) 10.494945592 ( 2) 10.507205970 ( 2) 10.926952605 ( 2) 10.926968717 ( 2) 10.933405383 ( 2) 10.935335649 ( 2) 10.937386463 ( 2) 10.937434848 ( 2) 11.173361723 ( 2) 11.173501382 ( 2) 11.175309929 ( 2) 25.140315323 ( 2) 27.137808163 ( 2) 27.137961848 ( 2) 27.137982759 ( 2) 30.181794346 ( 2) 30.181991583 ( 2) 32.880375803 ( 2) 32.924183645 ( 2) 32.924188258 ( 2) 33.283742785 ( 2) 33.316965975 ( 2) 33.316974192 ( 2) 33.350126289 ( 2) 41.393008661 ( 2) 41.393013073 ( 2) 41.405640147 ( 2) 41.437801211 ( 2) 41.437839803 ( 2) 41.445132742 ( 2) 41.572825419 ( 2) 41.592968882 ( 2) 41.593002790 ( 2) 89.388304389 ( 2) 92.515777267 ( 2) 92.546604603 ( 2) 92.546606058 ( 2) 93.600278005 ( 2) 93.622472307 ( 2) 93.622477673 ( 2) 93.648644432 ( 2) 104.857916345 ( 2) 104.858087719 ( 2) 108.990341890 ( 2) 108.990490509 ( 2) 108.990494643 ( 2) 190.767487570 ( 2) 190.767506311 ( 2) 190.807951783 ( 2) 191.313121379 ( 2) 191.313171806 ( 2) 191.319517275 ( 2) 191.360423409 ( 2) 191.407281933 ( 2) 191.407289111 ( 2) 246.079508689 ( 2) 246.101073464 ( 2) 246.101074533 ( 2) 249.264567636 ( 2) 249.279821148 ( 2) 249.279825692 ( 2) 249.297087713 ( 2) 274.029374434 ( 2) 316.397340260 ( 2) 316.397483323 ( 2) 395.581064700 ( 2) 395.581207026 ( 4) 662.999565799 ( 2) 663.013347860 ( 4) 673.923470347 ( 2) 673.933125248 ( 2) 673.933128235 ( 2) 673.944257587 ( 2) 757.147798131 ( 2) 865.167707139 ( 2) 865.167821498 ( 2) 1442.446597809 ( 6) 1918.696396761 ( 2) 1986.755373816 ( 2) 1986.762360622 ( 4) 2039.947839791 ( 2) 2039.952648879 ( 4) 2039.958368963 ( 2) 2179.359318429 ( 4) 4483.649454022 ( 2) 5089.190027359 ( 4) 5588.623624554 ( 6) 9730.013638797 ( 2) 11078.316649000 ( 4) 19819.351571729 ( 2) 22669.831511926 ( 4) 23503.390507128 ( 6) 38524.186494873 ( 2) 44278.226560647 ( 4) 72926.090434322 ( 2) 84203.502226513 ( 4) 137309.801366788 ( 2) 159111.194243447 ( 4) 262869.953109930 ( 2) 304712.317929512 ( 4) 526740.178970412 ( 2) 604653.477388527 ( 4) 1158296.002948143 ( 2) 1289864.188384417 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26680930 au (symmetry E1u) - E(HOMO) : -0.36369398 au (symmetry E1u) ------------------------------------------ gap : 0.09688468 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7889155687199820 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7896230715105519 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7889153602099128 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1524.565086394147 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7889155687 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7889155687 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7896230715 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7896230715 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7889153602 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7889153602 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0050077631 0.0000000000 0.0000000000 F -2.0050077631 0.0000000000 0.0000000000 F 0.0000000000 2.0053821575 0.0000000000 F 0.0000000000 -2.0053821575 0.0000000000 F 0.0000000000 0.0000000000 2.0050076528 F 0.0000000000 0.0000000000 -2.0050076528 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.005008 0.000000 F 2 2.005008 4.010016 0.000000 F 1 2.005382 2.835774 2.835774 0.000000 F 2 2.005382 2.835774 2.835774 4.010764 0.000000 F 1 2.005008 2.835509 2.835509 2.835774 2.835774 0.000000 F 2 2.005008 2.835509 2.835509 2.835774 2.835774 4.010015 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005382 bond distance: F 2 U 2.005382 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1524.565086394147 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1524.565086394147 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7889155687 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7889155687 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7896230715 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7896230715 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7889153602 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7889153602 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0050077631 0.0000000000 0.0000000000 F -2.0050077631 0.0000000000 0.0000000000 F 0.0000000000 2.0053821575 0.0000000000 F 0.0000000000 -2.0053821575 0.0000000000 F 0.0000000000 0.0000000000 2.0050076528 F 0.0000000000 0.0000000000 -2.0050076528 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.005008 0.000000 F 2 2.005008 4.010016 0.000000 F 1 2.005382 2.835774 2.835774 0.000000 F 2 2.005382 2.835774 2.835774 4.010764 0.000000 F 1 2.005008 2.835509 2.835509 2.835774 2.835774 0.000000 F 2 2.005008 2.835509 2.835509 2.835774 2.835774 4.010015 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005382 bond distance: F 2 U 2.005382 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1524.565086394147 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.24 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 29.74 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 38.75 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 23:07:25 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6470348574439 * Heading : atomic start for UF6 Sun Jun 26 23:06:57 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.54% 39.39% 0.01% 0.00% 5min30.004s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496434225682378 number of electrons from numerical integration = 145.9998997843657094 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39602 37 -0.02055 E_HOMO...E_LUMO, symmetry 2: 265 -0.36384 266 -0.26696 It. 1 -28650.64655841 2.87D+04 0.00D+00 3.96D-03 6min 2.110s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 23:07:56 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.55% 39.39% 0.01% 0.00% 5min28.898s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0495826801062549 number of electrons from numerical integration = 146.0003450063216519 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39582 37 -0.02048 E_HOMO...E_LUMO, symmetry 2: 265 -0.36374 266 -0.26718 >>> Total wall time: 0.00000000s, and total CPU time : 5min54.784s ########## END ITERATION NO. 2 ########## Sun Jun 26 23:08:26 2016 It. 2 -28650.64705912 5.01D-04 -4.60D-04 1.32D-03 5min54.784s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 23:08:26 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.60% 48.08% 0.01% 0.00% 4min58.371s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502870238135529 number of electrons from numerical integration = 146.0003448631917422 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39589 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36374 266 -0.26687 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.219s ########## END ITERATION NO. 3 ########## Sun Jun 26 23:08:53 2016 It. 3 -28650.64705109 -8.03D-06 3.82D-03 7.59D-03 DIIS 2 5min24.219s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 23:08:53 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.74% 48.33% 0.01% 0.00% 4min58.488s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496225448696350 number of electrons from numerical integration = 146.0003449838007157 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39590 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.788s ########## END ITERATION NO. 4 ########## Sun Jun 26 23:09:20 2016 It. 4 -28650.64705910 8.01D-06 -3.71D-03 1.38D-03 DIIS 3 5min24.788s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 23:09:20 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.62% 50.13% 0.01% 0.00% 4min50.137s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496978585423449 number of electrons from numerical integration = 146.0003449695711026 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 0.00000000s, and total CPU time : 5min16.178s ########## END ITERATION NO. 5 ########## Sun Jun 26 23:09:47 2016 It. 5 -28650.64705941 3.11D-07 4.68D-04 2.04D-04 DIIS 4 5min16.178s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 23:09:47 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.48% 51.56% 0.01% 0.00% 4min43.000s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496756632607003 number of electrons from numerical integration = 146.0003449735986294 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 2min 8.000s, and total CPU time : 5min 8.521s ########## END ITERATION NO. 6 ########## Sun Jun 26 23:10:13 2016 It. 6 -28650.64705942 5.56D-09 -5.92D-05 5.92D-05 DIIS 5 5min 8.521s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 23:10:13 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.76% 51.80% 0.02% 0.00% 4min31.016s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496765523188287 number of electrons from numerical integration = 146.0003449746627950 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 0.00000000s, and total CPU time : 4min56.323s ########## END ITERATION NO. 7 ########## Sun Jun 26 23:10:38 2016 It. 7 -28650.64705942 7.17D-10 -2.61D-05 4.24D-06 DIIS 6 4min56.323s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 23:10:38 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 37.28% 51.71% 0.04% 0.00% 4min10.961s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496749165463370 number of electrons from numerical integration = 146.0003449745713908 time spent in DFT integration = 13.79 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 0.00000000s, and total CPU time : 4min35.022s ########## END ITERATION NO. 8 ########## Sun Jun 26 23:11:01 2016 It. 8 -28650.64705942 -1.24D-10 1.21D-06 1.12D-06 DIIS 7 4min35.022s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 23:11:01 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 39.24% 51.14% 0.06% 0.00% 4min 4.297s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496755909840658 number of electrons from numerical integration = 146.0003449746073727 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 0.00000000s, and total CPU time : 4min28.775s ########## END ITERATION NO. 9 ########## Sun Jun 26 23:11:24 2016 It. 9 -28650.64705942 9.09D-11 -4.41D-07 1.20D-06 DIIS 8 4min28.775s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 23:11:24 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.66% 50.57% 0.06% 0.00% 3min59.035s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496755942846221 number of electrons from numerical integration = 146.0003449746125170 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 0.00000000s, and total CPU time : 4min22.763s ########## END ITERATION NO. 10 ########## Sun Jun 26 23:11:46 2016 It. 10 -28650.64705942 -3.64D-12 3.13D-07 2.30D-07 DIIS 9 4min22.763s LL Sun Jun 26 ########## START ITERATION NO. 11 ########## Sun Jun 26 23:11:46 2016 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 46.18% 47.87% 0.10% 0.00% 3min41.047s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496753719746721 number of electrons from numerical integration = 146.0003449746046726 time spent in DFT integration = 13.59 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min 5.011s ########## END ITERATION NO. 11 ########## Sun Jun 26 23:12:07 2016 It. 11 -28650.64705942 9.46D-11 -6.07D-08 4.41D-08 DIIS 9 4min 5.011s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64655841 2.87D+04 0.00D+00 3.96D-03 6min 2.110s LL Sun Jun 26 It. 2 -28650.64705912 5.01D-04 -4.60D-04 1.32D-03 5min54.784s LL Sun Jun 26 It. 3 -28650.64705109 -8.03D-06 3.82D-03 7.59D-03 DIIS 2 5min24.219s LL Sun Jun 26 It. 4 -28650.64705910 8.01D-06 -3.71D-03 1.38D-03 DIIS 3 5min24.788s LL Sun Jun 26 It. 5 -28650.64705941 3.11D-07 4.68D-04 2.04D-04 DIIS 4 5min16.178s LL Sun Jun 26 It. 6 -28650.64705942 5.56D-09 -5.92D-05 5.92D-05 DIIS 5 5min 8.521s LL Sun Jun 26 It. 7 -28650.64705942 7.17D-10 -2.61D-05 4.24D-06 DIIS 6 4min56.323s LL Sun Jun 26 It. 8 -28650.64705942 -1.24D-10 1.21D-06 1.12D-06 DIIS 7 4min35.022s LL Sun Jun 26 It. 9 -28650.64705942 9.09D-11 -4.41D-07 1.20D-06 DIIS 8 4min28.775s LL Sun Jun 26 It. 10 -28650.64705942 -3.64D-12 3.13D-07 2.30D-07 DIIS 9 4min22.763s LL Sun Jun 26 It. 11 -28650.64705942 9.46D-11 -6.07D-08 4.41D-08 DIIS 9 4min 5.011s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 11 iterations. * Average elapsed time per iteration: LL : 23.27272727s TOTAL ENERGY ------------ Electronic energy : -30175.212145811340 Other contributions to the total energy Nuclear repulsion energy : 1524.565086394147 Sum of all contributions to the energy Total energy : -28650.647059417191 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.296962535 ( 2) -792.596320465 ( 2) -200.327052650 ( 2) -134.951931753 ( 2) -134.951930067 ( 2) -128.442451593 ( 2) -128.441421108 ( 2) -128.441418955 ( 2) -51.209835879 ( 2) -27.789531557 ( 2) -27.789527608 ( 2) -26.252840393 ( 2) -26.249923837 ( 2) -26.249919059 ( 2) -24.342817914 ( 2) -24.342813200 ( 2) -24.342702528 ( 2) -11.536274014 ( 2) -3.993614078 ( 2) -3.993610660 ( 2) -3.697865825 ( 2) -3.696624390 ( 2) -3.696619657 ( 2) -1.879081462 ( 2) -1.121118409 ( 2) -1.121015330 ( 2) -1.104319517 ( 2) -0.476817580 ( 2) -0.476720454 ( 2) -0.455986684 ( 2) -0.455930820 ( 2) -0.453526588 ( 2) -0.433477003 ( 2) -0.396996760 ( 2) -0.395950354 ( 2) -0.395911504 ( 2) * Virtual eigenvalues, f = 0.0000 -0.020473659 ( 2) -0.017570050 ( 2) -0.017547081 ( 2) 0.000439241 ( 2) 0.120818996 ( 2) 0.120821823 ( 2) 0.129532149 ( 2) 0.129544192 ( 2) 0.129868440 ( 2) 0.131522294 ( 2) 0.270245401 ( 2) 0.270399911 ( 2) 0.470732600 ( 2) 0.577590448 ( 2) 0.577592866 ( 2) 0.603536623 ( 2) 0.603852705 ( 2) 0.603863726 ( 2) 0.654559582 ( 2) 0.654589743 ( 2) 0.657270189 ( 2) 0.802576359 ( 4) 0.816302751 ( 2) 0.821556195 ( 2) 0.821592370 ( 2) 0.830380320 ( 2) 0.974539999 ( 2) 0.974575891 ( 2) 0.988747110 ( 2) 1.035624743 ( 2) 1.035776343 ( 2) 1.035839627 ( 2) 1.255163888 ( 2) 1.255289031 ( 2) 1.322551711 ( 2) 1.666729532 ( 2) 1.811821153 ( 2) 1.812078587 ( 2) 2.830302576 ( 2) 2.830312983 ( 2) 2.832996791 ( 2) 2.928619587 ( 2) 2.930026700 ( 2) 2.930030793 ( 2) 2.970701112 ( 2) 3.182813482 ( 2) 3.182858034 ( 2) 3.294651209 ( 2) 3.294699412 ( 2) 3.301755286 ( 2) 3.302895146 ( 2) 3.302935734 ( 2) 3.314075901 ( 2) 3.314275971 ( 2) 3.314285103 ( 2) 3.351733704 ( 2) 3.404146877 ( 2) 3.404321503 ( 2) 3.457223043 ( 2) 3.457387972 ( 4) 3.578915272 ( 2) 3.663281850 ( 2) 3.663285053 ( 2) 3.663576482 ( 2) 3.724960550 ( 2) 3.724972665 ( 2) 3.767540746 ( 2) 3.828843151 ( 2) 3.891479799 ( 2) 3.891968715 ( 2) 4.112462251 ( 2) 4.112637137 ( 2) 4.112819778 ( 2) 4.700637672 ( 2) 4.701349307 ( 2) 5.870668054 ( 2) 5.870923615 ( 2) 6.156645599 ( 2) 7.876507174 ( 2) 10.827940225 ( 2) 10.827951097 ( 2) 10.834301752 ( 2) 10.915417831 ( 2) 10.921368897 ( 2) 10.921373594 ( 2) 11.050200531 ( 2) 11.345594271 ( 2) 11.345800694 ( 2) 12.949722852 ( 2) 12.949765740 ( 2) 13.361873418 ( 2) 13.583004343 ( 2) 13.583129067 ( 2) 27.040929143 ( 2) 27.041118827 ( 2) 27.308876443 ( 2) 36.919464550 ( 2) 38.860179862 ( 2) 38.860222175 ( 2) 40.116765755 ( 2) 40.263022402 ( 2) 40.263095217 ( 2) 41.340516195 ( 2) 41.340541585 ( 2) 41.373305354 ( 2) 41.390244037 ( 2) 41.425553191 ( 2) 41.425565553 ( 2) 41.526070793 ( 2) 41.741771757 ( 2) 41.741891650 ( 2) 105.322965076 ( 2) 105.322991750 ( 2) 108.588394884 ( 2) 108.588407873 ( 2) 108.590086620 ( 2) 109.019082698 ( 2) 109.019299052 ( 2) 109.132317180 ( 2) 141.233225919 ( 2) 190.765732476 ( 2) 190.774817999 ( 2) 190.774844306 ( 2) 191.268397875 ( 2) 191.300464848 ( 2) 191.300500553 ( 2) 191.358897715 ( 2) 191.467731052 ( 2) 191.467779463 ( 2) 263.928056219 ( 2) 263.928081714 ( 2) 271.784679396 ( 2) 271.867387870 ( 2) 271.867420889 ( 2) 395.505291936 ( 2) 395.505413041 ( 2) 395.702239654 ( 2) 451.085608792 ( 2) 624.943018678 ( 2) 624.943037996 ( 2) 643.850015364 ( 2) 643.914148489 ( 2) 643.914173119 ( 2) 1245.191902422 ( 2) 1429.710998966 ( 4) 1442.382832899 ( 4) 1442.547722402 ( 2) 1477.145939613 ( 2) 1477.194838220 ( 4) 3053.264620103 ( 2) 3214.905219101 ( 4) 3339.938139471 ( 2) 3339.972709841 ( 4) 5588.577419381 ( 4) 5588.696300406 ( 2) 6722.642910304 ( 2) 7187.982180073 ( 4) 7531.164727758 ( 2) 7531.186421640 ( 4) 13398.554010638 ( 2) 16236.824087732 ( 4) 17223.640446227 ( 6) 23503.368847947 ( 4) 23503.424606941 ( 2) 24635.936875503 ( 2) 39128.987306093 ( 4) 42422.079980325 ( 6) 42755.392574487 ( 2) 71494.872162085 ( 2) 117125.004802738 ( 2) 190541.639356316 ( 2) 311475.453768764 ( 2) 518823.469271861 ( 2) 898377.958347142 ( 2) 1699492.867201105 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.458977047 ( 2) -625.084683798 ( 4) -187.483055403 ( 2) -155.365408036 ( 2) -155.365405670 ( 2) -45.414523569 ( 2) -37.040198351 ( 2) -37.040194336 ( 2) -24.342816027 ( 4) -24.342703139 ( 2) -14.096380512 ( 2) -14.093603708 ( 2) -14.093598899 ( 2) -13.699659281 ( 2) -13.697139194 ( 2) -13.697137924 ( 2) -13.695585662 ( 2) -9.285585284 ( 2) -7.298678439 ( 2) -7.298676846 ( 2) -1.275066614 ( 2) -1.160361685 ( 2) -1.160228895 ( 2) -1.041516190 ( 2) -0.828158616 ( 2) -0.828148817 ( 2) -0.443084058 ( 2) -0.442141966 ( 2) -0.442125959 ( 2) -0.426007503 ( 2) -0.425968423 ( 2) -0.425826880 ( 2) -0.403493993 ( 2) -0.363756534 ( 2) -0.363754233 ( 2) * Virtual eigenvalues, f = 0.0000 -0.266905320 ( 2) -0.234792222 ( 2) -0.234780682 ( 2) -0.228329086 ( 2) -0.184526292 ( 2) -0.184492968 ( 2) -0.181158220 ( 2) 0.016856457 ( 2) 0.018653693 ( 2) 0.018658710 ( 2) 0.145238586 ( 2) 0.151485811 ( 2) 0.151489109 ( 2) 0.159826558 ( 2) 0.179609750 ( 2) 0.179611917 ( 2) 0.179674426 ( 2) 0.199737439 ( 2) 0.208663379 ( 2) 0.208677504 ( 2) 0.381567111 ( 2) 0.440078482 ( 2) 0.440397433 ( 2) 0.440420646 ( 2) 0.462858092 ( 2) 0.483670082 ( 2) 0.483694585 ( 2) 0.649416506 ( 2) 0.658148213 ( 2) 0.658161934 ( 2) 0.773676072 ( 2) 0.773677240 ( 2) 0.773898775 ( 2) 0.808485118 ( 2) 0.812596874 ( 2) 0.812605100 ( 2) 0.916123858 ( 2) 0.924191700 ( 2) 0.926838299 ( 2) 0.926849622 ( 2) 0.963089178 ( 2) 0.991829268 ( 2) 0.991873497 ( 2) 1.223148396 ( 2) 1.303242709 ( 2) 1.303448936 ( 2) 1.472521389 ( 2) 1.571571332 ( 2) 1.571643270 ( 2) 2.769161245 ( 2) 2.769294446 ( 2) 2.770472642 ( 2) 2.836956370 ( 2) 2.846596499 ( 2) 2.846625048 ( 2) 2.941591707 ( 2) 3.050333200 ( 2) 3.050356920 ( 2) 3.050731424 ( 2) 3.085477966 ( 2) 3.090772251 ( 2) 3.090819506 ( 2) 3.149555898 ( 2) 3.149626678 ( 2) 3.155633528 ( 2) 3.351628163 ( 2) 3.351716306 ( 2) 3.399659178 ( 2) 3.399763505 ( 2) 3.399887131 ( 2) 3.443157038 ( 2) 3.663475576 ( 2) 3.663656810 ( 2) 3.666055343 ( 2) 3.686170624 ( 2) 3.687165965 ( 2) 3.687192428 ( 2) 3.947159741 ( 2) 4.027837573 ( 2) 4.027984412 ( 2) 5.930517036 ( 2) 5.946881492 ( 2) 5.947002936 ( 2) 6.031736852 ( 2) 7.297397467 ( 2) 7.297576099 ( 2) 10.327941940 ( 2) 10.362302238 ( 2) 10.362332380 ( 2) 10.470791026 ( 2) 10.494816297 ( 2) 10.494859226 ( 2) 10.507138486 ( 2) 10.926891058 ( 2) 10.926906882 ( 2) 10.933352577 ( 2) 10.935278560 ( 2) 10.937326441 ( 2) 10.937375213 ( 2) 11.173118540 ( 2) 11.173271096 ( 2) 11.175057654 ( 2) 25.140005317 ( 2) 27.137843681 ( 2) 27.137862218 ( 2) 27.138017403 ( 2) 30.181482944 ( 2) 30.181680456 ( 2) 32.880262361 ( 2) 32.924074596 ( 2) 32.924079262 ( 2) 33.283629260 ( 2) 33.316855579 ( 2) 33.316863888 ( 2) 33.350018510 ( 2) 41.392932669 ( 2) 41.392936873 ( 2) 41.405575668 ( 2) 41.437734810 ( 2) 41.437773297 ( 2) 41.445074217 ( 2) 41.572675419 ( 2) 41.592838939 ( 2) 41.592872819 ( 2) 89.388012781 ( 2) 92.515660735 ( 2) 92.546488854 ( 2) 92.546490276 ( 2) 93.600161618 ( 2) 93.622355954 ( 2) 93.622361369 ( 2) 93.648530653 ( 2) 104.857629259 ( 2) 104.857800848 ( 2) 108.990375709 ( 2) 108.990379732 ( 2) 108.990528451 ( 2) 190.767417052 ( 2) 190.767435775 ( 2) 190.807899618 ( 2) 191.313069003 ( 2) 191.313119166 ( 2) 191.319470362 ( 2) 191.360315988 ( 2) 191.407198543 ( 2) 191.407205703 ( 2) 246.079390722 ( 2) 246.100956584 ( 2) 246.100957630 ( 2) 249.264449838 ( 2) 249.279703548 ( 2) 249.279708122 ( 2) 249.296971656 ( 2) 274.029110610 ( 2) 316.397079852 ( 2) 316.397223087 ( 2) 395.581096143 ( 4) 395.581238575 ( 2) 662.999446492 ( 2) 663.013229475 ( 4) 673.923351148 ( 2) 673.933006285 ( 2) 673.933009298 ( 2) 673.944139883 ( 2) 757.147560993 ( 2) 865.167473100 ( 2) 865.167587596 ( 2) 1442.446627206 ( 6) 1918.696184884 ( 2) 1986.755252890 ( 2) 1986.762240308 ( 4) 2039.947718891 ( 2) 2039.952528210 ( 4) 2039.958249051 ( 2) 2179.359109160 ( 4) 4483.649265684 ( 2) 5089.189841419 ( 4) 5588.623652066 ( 6) 9730.013471515 ( 2) 11078.316484114 ( 4) 19819.351421361 ( 2) 22669.831363726 ( 4) 23503.390532130 ( 6) 38524.186356271 ( 2) 44278.226423670 ( 4) 72926.090302840 ( 2) 84203.502096046 ( 4) 137309.801239145 ( 2) 159111.194116346 ( 4) 262869.952984184 ( 2) 304712.317804013 ( 4) 526740.178845578 ( 2) 604653.477263779 ( 4) 1158296.002823869 ( 2) 1289864.188260167 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26690532 au (symmetry E1u) - E(HOMO) : -0.36375423 au (symmetry E1u) ------------------------------------------ gap : 0.09684891 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7889155687199820 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7882088579481787 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7889153602099128 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1524.754779583314 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7889155687 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7889155687 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7882088579 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7882088579 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7889153602 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7889153602 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0050077631 0.0000000000 0.0000000000 F -2.0050077631 0.0000000000 0.0000000000 F 0.0000000000 2.0046337879 0.0000000000 F 0.0000000000 -2.0046337879 0.0000000000 F 0.0000000000 0.0000000000 2.0050076528 F 0.0000000000 0.0000000000 -2.0050076528 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.005008 0.000000 F 2 2.005008 4.010016 0.000000 F 1 2.004634 2.835245 2.835245 0.000000 F 2 2.004634 2.835245 2.835245 4.009268 0.000000 F 1 2.005008 2.835509 2.835509 2.835245 2.835245 0.000000 F 2 2.005008 2.835509 2.835509 2.835245 2.835245 4.010015 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.004634 bond distance: F 2 U 2.004634 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1524.754779583314 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1524.754779583314 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7889155687 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7889155687 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7882088579 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7882088579 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7889153602 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7889153602 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0050077631 0.0000000000 0.0000000000 F -2.0050077631 0.0000000000 0.0000000000 F 0.0000000000 2.0046337879 0.0000000000 F 0.0000000000 -2.0046337879 0.0000000000 F 0.0000000000 0.0000000000 2.0050076528 F 0.0000000000 0.0000000000 -2.0050076528 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.005008 0.000000 F 2 2.005008 4.010016 0.000000 F 1 2.004634 2.835245 2.835245 0.000000 F 2 2.004634 2.835245 2.835245 4.009268 0.000000 F 1 2.005008 2.835509 2.835509 2.835245 2.835245 0.000000 F 2 2.005008 2.835509 2.835509 2.835245 2.835245 4.010015 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.004634 bond distance: F 2 U 2.004634 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1524.754779583314 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 29.15 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.77 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 23:12:14 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6470594170969 * Heading : atomic start for UF6 Sun Jun 26 23:11:46 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.54% 39.39% 0.01% 0.00% 5min29.461s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.14 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0503316568602941 number of electrons from numerical integration = 146.0007902120067627 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02038 E_HOMO...E_LUMO, symmetry 2: 265 -0.36359 266 -0.26676 It. 1 -28650.64753653 2.87D+04 0.00D+00 4.86D-03 6min 1.382s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 23:12:45 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.54% 39.39% 0.01% 0.00% 5min29.043s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0503924923089016 number of electrons from numerical integration = 146.0003451488088047 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39582 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36363 266 -0.26654 >>> Total wall time: 0.00000000s, and total CPU time : 5min56.762s ########## END ITERATION NO. 2 ########## Sun Jun 26 23:13:15 2016 It. 2 -28650.64703410 -5.02D-04 -6.86D-04 1.97D-03 5min56.762s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 23:13:15 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.38% 47.72% 0.01% 0.00% 4min59.871s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496964673403681 number of electrons from numerical integration = 146.0003452922468341 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39588 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26690 >>> Total wall time: 0.00000000s, and total CPU time : 5min26.123s ########## END ITERATION NO. 3 ########## Sun Jun 26 23:13:42 2016 It. 3 -28650.64702159 -1.25D-05 -3.79D-03 9.25D-03 DIIS 2 5min26.123s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 23:13:42 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.42% 48.09% 0.01% 0.00% 4min59.258s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0504669581335975 number of electrons from numerical integration = 146.0003451502819871 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36370 266 -0.26680 >>> Total wall time: 0.00000000s, and total CPU time : 5min25.701s ########## END ITERATION NO. 4 ########## Sun Jun 26 23:14:09 2016 It. 4 -28650.64703378 1.22D-05 4.34D-03 2.64D-03 DIIS 3 5min25.701s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 23:14:09 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.77% 49.44% 0.01% 0.00% 4min53.660s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502688195019800 number of electrons from numerical integration = 146.0003451869981177 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26681 >>> Total wall time: 2min 8.000s, and total CPU time : 5min20.535s ########## END ITERATION NO. 5 ########## Sun Jun 26 23:14:36 2016 It. 5 -28650.64703484 1.06D-06 -1.16D-03 3.64D-04 DIIS 4 5min20.535s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 23:14:36 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 27.92% 50.91% 0.01% 0.00% 4min44.855s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502996359058443 number of electrons from numerical integration = 146.0003451816648976 time spent in DFT integration = 13.77 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26681 >>> Total wall time: 0.00000000s, and total CPU time : 5min 9.722s ########## END ITERATION NO. 6 ########## Sun Jun 26 23:15:03 2016 It. 6 -28650.64703486 2.24D-08 1.02D-04 7.69D-05 DIIS 5 5min 9.722s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 23:15:03 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.18% 51.83% 0.02% 0.00% 4min33.207s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502983824515013 number of electrons from numerical integration = 146.0003451804972769 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26681 >>> Total wall time: 0.00000000s, and total CPU time : 4min57.638s ########## END ITERATION NO. 7 ########## Sun Jun 26 23:15:28 2016 It. 7 -28650.64703486 1.27D-09 2.62D-05 4.92D-06 DIIS 6 4min57.638s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 23:15:28 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.86% 51.75% 0.04% 0.00% 4min12.676s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0503003373161164 number of electrons from numerical integration = 146.0003451806435066 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26681 >>> Total wall time: 0.00000000s, and total CPU time : 4min38.472s ########## END ITERATION NO. 8 ########## Sun Jun 26 23:15:51 2016 It. 8 -28650.64703486 -7.64D-11 -1.91D-06 1.57D-06 DIIS 7 4min38.472s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 23:15:51 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.45% 50.74% 0.07% 0.00% 4min 0.352s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502992144523660 number of electrons from numerical integration = 146.0003451805754082 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26681 >>> Total wall time: 0.00000000s, and total CPU time : 4min23.931s ########## END ITERATION NO. 9 ########## Sun Jun 26 23:16:14 2016 It. 9 -28650.64703486 -6.15D-10 4.51D-07 4.03D-07 DIIS 8 4min23.931s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 23:16:14 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 44.43% 48.78% 0.08% 0.00% 3min46.906s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502996944652523 number of electrons from numerical integration = 146.0003451805908412 time spent in DFT integration = 13.62 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min12.050s ########## END ITERATION NO. 10 ########## Sun Jun 26 23:16:35 2016 It. 10 -28650.64703486 1.09D-11 1.65D-07 8.41D-08 DIIS 8 4min12.050s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64753653 2.87D+04 0.00D+00 4.86D-03 6min 1.382s LL Sun Jun 26 It. 2 -28650.64703410 -5.02D-04 -6.86D-04 1.97D-03 5min56.762s LL Sun Jun 26 It. 3 -28650.64702159 -1.25D-05 -3.79D-03 9.25D-03 DIIS 2 5min26.123s LL Sun Jun 26 It. 4 -28650.64703378 1.22D-05 4.34D-03 2.64D-03 DIIS 3 5min25.701s LL Sun Jun 26 It. 5 -28650.64703484 1.06D-06 -1.16D-03 3.64D-04 DIIS 4 5min20.535s LL Sun Jun 26 It. 6 -28650.64703486 2.24D-08 1.02D-04 7.69D-05 DIIS 5 5min 9.722s LL Sun Jun 26 It. 7 -28650.64703486 1.27D-09 2.62D-05 4.92D-06 DIIS 6 4min57.638s LL Sun Jun 26 It. 8 -28650.64703486 -7.64D-11 -1.91D-06 1.57D-06 DIIS 7 4min38.472s LL Sun Jun 26 It. 9 -28650.64703486 -6.15D-10 4.51D-07 4.03D-07 DIIS 8 4min23.931s LL Sun Jun 26 It. 10 -28650.64703486 1.09D-11 1.65D-07 8.41D-08 DIIS 8 4min12.050s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30175.401814441902 Other contributions to the total energy Nuclear repulsion energy : 1524.754779583314 Sum of all contributions to the energy Total energy : -28650.647034858590 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.296839456 ( 2) -792.596199567 ( 2) -200.326934676 ( 2) -134.951813522 ( 2) -134.951811835 ( 2) -128.442333661 ( 2) -128.441302886 ( 2) -128.441300735 ( 2) -51.209719425 ( 2) -27.789415394 ( 2) -27.789411446 ( 2) -26.252724939 ( 2) -26.249807469 ( 2) -26.249802694 ( 2) -24.342840648 ( 2) -24.342729972 ( 2) -24.342725444 ( 2) -11.536161766 ( 2) -3.993505368 ( 2) -3.993501950 ( 2) -3.697756775 ( 2) -3.696516827 ( 2) -3.696512092 ( 2) -1.879010245 ( 2) -1.121144296 ( 2) -1.121040842 ( 2) -1.104317187 ( 2) -0.476837434 ( 2) -0.476740256 ( 2) -0.456021062 ( 2) -0.455966274 ( 2) -0.453560956 ( 2) -0.433459178 ( 2) -0.396998851 ( 2) -0.395953052 ( 2) -0.395913040 ( 2) * Virtual eigenvalues, f = 0.0000 -0.020453445 ( 2) -0.017450763 ( 2) -0.017427775 ( 2) 0.000557149 ( 2) 0.120842510 ( 2) 0.120845167 ( 2) 0.129531721 ( 2) 0.129543718 ( 2) 0.129900787 ( 2) 0.131522111 ( 2) 0.270467650 ( 2) 0.270622101 ( 2) 0.470739031 ( 2) 0.577617272 ( 2) 0.577619685 ( 2) 0.603555780 ( 2) 0.603871536 ( 2) 0.603882972 ( 2) 0.654540670 ( 2) 0.654570460 ( 2) 0.657249663 ( 2) 0.802579107 ( 4) 0.816320757 ( 2) 0.821524683 ( 2) 0.821561171 ( 2) 0.830260170 ( 2) 0.974654414 ( 2) 0.974690298 ( 2) 0.988866686 ( 2) 1.035806404 ( 2) 1.035970773 ( 2) 1.036016488 ( 2) 1.255306121 ( 2) 1.255431016 ( 2) 1.322710376 ( 2) 1.667010667 ( 2) 1.812124134 ( 2) 1.812380846 ( 2) 2.830345741 ( 2) 2.830356084 ( 2) 2.833042584 ( 2) 2.928694109 ( 2) 2.930101266 ( 2) 2.930105317 ( 2) 2.970663633 ( 2) 3.182906985 ( 2) 3.182950889 ( 2) 3.294765327 ( 2) 3.294813750 ( 2) 3.301814190 ( 2) 3.302967639 ( 2) 3.303007524 ( 2) 3.314200477 ( 2) 3.314400732 ( 2) 3.314409487 ( 2) 3.351721049 ( 2) 3.403958152 ( 2) 3.404133401 ( 2) 3.457304438 ( 2) 3.457471054 ( 4) 3.579235598 ( 2) 3.663418387 ( 2) 3.663421000 ( 2) 3.663694789 ( 2) 3.725092174 ( 2) 3.725103770 ( 2) 3.767392357 ( 2) 3.828982766 ( 2) 3.891297232 ( 2) 3.891778520 ( 2) 4.112818761 ( 2) 4.113071466 ( 2) 4.113163886 ( 2) 4.701476175 ( 2) 4.702186591 ( 2) 5.871002248 ( 2) 5.871257723 ( 2) 6.156795925 ( 2) 7.877280723 ( 2) 10.828000230 ( 2) 10.828011056 ( 2) 10.834362117 ( 2) 10.915507668 ( 2) 10.921458798 ( 2) 10.921463463 ( 2) 11.050235349 ( 2) 11.345894802 ( 2) 11.346100682 ( 2) 12.949889865 ( 2) 12.949932787 ( 2) 13.362019928 ( 2) 13.583239760 ( 2) 13.583364699 ( 2) 27.041204929 ( 2) 27.041394539 ( 2) 27.309102699 ( 2) 36.920104835 ( 2) 38.860342959 ( 2) 38.860385355 ( 2) 40.116905125 ( 2) 40.263209787 ( 2) 40.263282783 ( 2) 41.340569326 ( 2) 41.340594696 ( 2) 41.373357931 ( 2) 41.390320498 ( 2) 41.425630708 ( 2) 41.425643065 ( 2) 41.526097820 ( 2) 41.741985740 ( 2) 41.742105172 ( 2) 105.323111755 ( 2) 105.323138525 ( 2) 108.588492312 ( 2) 108.588504906 ( 2) 108.590225954 ( 2) 109.019394224 ( 2) 109.019610081 ( 2) 109.132532374 ( 2) 141.233796465 ( 2) 190.765784893 ( 2) 190.774883017 ( 2) 190.774909125 ( 2) 191.268435775 ( 2) 191.300521492 ( 2) 191.300557115 ( 2) 191.358935175 ( 2) 191.467872394 ( 2) 191.467920640 ( 2) 263.928201781 ( 2) 263.928227346 ( 2) 271.784815316 ( 2) 271.867538455 ( 2) 271.867571583 ( 2) 395.505501920 ( 2) 395.505622986 ( 2) 395.702432229 ( 2) 451.086122846 ( 2) 624.943159047 ( 2) 624.943178423 ( 2) 643.850148562 ( 2) 643.914292397 ( 2) 643.914317113 ( 2) 1245.192359699 ( 2) 1429.711134588 ( 4) 1442.383010781 ( 4) 1442.547887661 ( 2) 1477.146070684 ( 2) 1477.194977415 ( 4) 3053.265017130 ( 2) 3214.905351900 ( 4) 3339.938268609 ( 2) 3339.972844373 ( 4) 5588.577550808 ( 4) 5588.696423273 ( 2) 6722.643244172 ( 2) 7187.982309501 ( 4) 7531.164854846 ( 2) 7531.186552088 ( 4) 13398.554286135 ( 2) 16236.824214217 ( 4) 17223.640571484 ( 6) 23503.368916562 ( 4) 23503.424671584 ( 2) 24635.937103541 ( 2) 39128.987430730 ( 4) 42422.080104538 ( 6) 42755.392767437 ( 2) 71494.872330666 ( 2) 117125.004955020 ( 2) 190541.639497973 ( 2) 311475.453903625 ( 2) 518823.469402353 ( 2) 898377.958474757 ( 2) 1699492.867326754 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.458855718 ( 2) -625.084562889 ( 4) -187.482937241 ( 2) -155.365290182 ( 2) -155.365287816 ( 2) -45.414407096 ( 2) -37.040082190 ( 2) -37.040078176 ( 2) -24.342841052 ( 2) -24.342728280 ( 4) -14.096265137 ( 2) -14.093487487 ( 2) -14.093482680 ( 2) -13.699544064 ( 2) -13.697023241 ( 2) -13.697021960 ( 2) -13.695469211 ( 2) -9.285473426 ( 2) -7.298567773 ( 2) -7.298566181 ( 2) -1.275079349 ( 2) -1.160414897 ( 2) -1.160282302 ( 2) -1.041441343 ( 2) -0.828072627 ( 2) -0.828062854 ( 2) -0.443101927 ( 2) -0.442161984 ( 2) -0.442146215 ( 2) -0.426017593 ( 2) -0.425995378 ( 2) -0.425842877 ( 2) -0.403471766 ( 2) -0.363696271 ( 2) -0.363693982 ( 2) * Virtual eigenvalues, f = 0.0000 -0.266809298 ( 2) -0.234681783 ( 2) -0.234670245 ( 2) -0.228225599 ( 2) -0.184386393 ( 2) -0.184353301 ( 2) -0.181027276 ( 2) 0.016863044 ( 2) 0.018659132 ( 2) 0.018664128 ( 2) 0.145266356 ( 2) 0.151503528 ( 2) 0.151506810 ( 2) 0.159837988 ( 2) 0.179614426 ( 2) 0.179616513 ( 2) 0.179679059 ( 2) 0.199745730 ( 2) 0.208670449 ( 2) 0.208684549 ( 2) 0.381578056 ( 2) 0.440120735 ( 2) 0.440440180 ( 2) 0.440462014 ( 2) 0.462910236 ( 2) 0.483714978 ( 2) 0.483739439 ( 2) 0.649424331 ( 2) 0.658156709 ( 2) 0.658170461 ( 2) 0.773700392 ( 2) 0.773701558 ( 2) 0.773922596 ( 2) 0.808523623 ( 2) 0.812630155 ( 2) 0.812638350 ( 2) 0.916147705 ( 2) 0.924256708 ( 2) 0.926903738 ( 2) 0.926915068 ( 2) 0.963120580 ( 2) 0.991843320 ( 2) 0.991887539 ( 2) 1.223535576 ( 2) 1.303540174 ( 2) 1.303746671 ( 2) 1.472509216 ( 2) 1.571696897 ( 2) 1.571769243 ( 2) 2.769188577 ( 2) 2.769350660 ( 2) 2.770504937 ( 2) 2.837139481 ( 2) 2.846782425 ( 2) 2.846810617 ( 2) 2.941643950 ( 2) 3.050371315 ( 2) 3.050394588 ( 2) 3.050769070 ( 2) 3.085462902 ( 2) 3.090764121 ( 2) 3.090810699 ( 2) 3.149683144 ( 2) 3.149752597 ( 2) 3.155744300 ( 2) 3.351615490 ( 2) 3.351703542 ( 2) 3.399626961 ( 2) 3.399788492 ( 2) 3.399847111 ( 2) 3.443230181 ( 2) 3.663713241 ( 2) 3.663878612 ( 2) 3.666316198 ( 2) 3.686277164 ( 2) 3.687272705 ( 2) 3.687300378 ( 2) 3.947470683 ( 2) 4.028105296 ( 2) 4.028253472 ( 2) 5.930523931 ( 2) 5.946886438 ( 2) 5.947006921 ( 2) 6.031978173 ( 2) 7.297683823 ( 2) 7.297861729 ( 2) 10.328047190 ( 2) 10.362386443 ( 2) 10.362416370 ( 2) 10.470897339 ( 2) 10.494902890 ( 2) 10.494945574 ( 2) 10.507205970 ( 2) 10.926952612 ( 2) 10.926968711 ( 2) 10.933405383 ( 2) 10.935335650 ( 2) 10.937386484 ( 2) 10.937434828 ( 2) 11.173361784 ( 2) 11.173501332 ( 2) 11.175309918 ( 2) 25.140315324 ( 2) 27.137808253 ( 2) 27.137961803 ( 2) 27.137982714 ( 2) 30.181794429 ( 2) 30.181991500 ( 2) 32.880375803 ( 2) 32.924183647 ( 2) 32.924188256 ( 2) 33.283742785 ( 2) 33.316965979 ( 2) 33.316974189 ( 2) 33.350126289 ( 2) 41.393008663 ( 2) 41.393013071 ( 2) 41.405640147 ( 2) 41.437801227 ( 2) 41.437839787 ( 2) 41.445132741 ( 2) 41.572825419 ( 2) 41.592968896 ( 2) 41.593002776 ( 2) 89.388304389 ( 2) 92.515777267 ( 2) 92.546604603 ( 2) 92.546606058 ( 2) 93.600278005 ( 2) 93.622472310 ( 2) 93.622477671 ( 2) 93.648644432 ( 2) 104.857916417 ( 2) 104.858087647 ( 2) 108.990341974 ( 2) 108.990490467 ( 2) 108.990494601 ( 2) 190.767487578 ( 2) 190.767506303 ( 2) 190.807951783 ( 2) 191.313121400 ( 2) 191.313171785 ( 2) 191.319517275 ( 2) 191.360423409 ( 2) 191.407281936 ( 2) 191.407289108 ( 2) 246.079508688 ( 2) 246.101073465 ( 2) 246.101074533 ( 2) 249.264567636 ( 2) 249.279821150 ( 2) 249.279825690 ( 2) 249.297087713 ( 2) 274.029374434 ( 2) 316.397340320 ( 2) 316.397483263 ( 2) 395.581064780 ( 2) 395.581207022 ( 4) 662.999565799 ( 2) 663.013347860 ( 4) 673.923470347 ( 2) 673.933125250 ( 2) 673.933128234 ( 2) 673.944257587 ( 2) 757.147798131 ( 2) 865.167707187 ( 2) 865.167821450 ( 2) 1442.446597885 ( 6) 1918.696396761 ( 2) 1986.755373816 ( 2) 1986.762360622 ( 4) 2039.947839791 ( 2) 2039.952648879 ( 4) 2039.958368963 ( 2) 2179.359318465 ( 4) 4483.649454023 ( 2) 5089.190027386 ( 4) 5588.623624626 ( 6) 9730.013638797 ( 2) 11078.316649018 ( 4) 19819.351571728 ( 2) 22669.831511937 ( 4) 23503.390507194 ( 6) 38524.186494873 ( 2) 44278.226560654 ( 4) 72926.090434322 ( 2) 84203.502226518 ( 4) 137309.801366789 ( 2) 159111.194243448 ( 4) 262869.953109933 ( 2) 304712.317929513 ( 4) 526740.178970420 ( 2) 604653.477388528 ( 4) 1158296.002948158 ( 2) 1289864.188384401 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26680930 au (symmetry E1u) - E(HOMO) : -0.36369398 au (symmetry E1u) ------------------------------------------ gap : 0.09688468 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7889155687199820 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7889159647293651 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7896224669910992 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1524.565086367940 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7889155687 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7889155687 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7889159647 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7889159647 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7896224670 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7896224670 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0050077631 0.0000000000 0.0000000000 F -2.0050077631 0.0000000000 0.0000000000 F 0.0000000000 2.0050079727 0.0000000000 F 0.0000000000 -2.0050079727 0.0000000000 F 0.0000000000 0.0000000000 2.0053818376 F 0.0000000000 0.0000000000 -2.0053818376 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.005008 0.000000 F 2 2.005008 4.010016 0.000000 F 1 2.005008 2.835509 2.835509 0.000000 F 2 2.005008 2.835509 2.835509 4.010016 0.000000 F 1 2.005382 2.835774 2.835774 2.835774 2.835774 0.000000 F 2 2.005382 2.835774 2.835774 2.835774 2.835774 4.010764 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005382 bond distance: F 2 U 2.005382 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1524.565086367940 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1524.565086367940 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7889155687 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7889155687 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7889159647 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7889159647 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7896224670 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7896224670 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0050077631 0.0000000000 0.0000000000 F -2.0050077631 0.0000000000 0.0000000000 F 0.0000000000 2.0050079727 0.0000000000 F 0.0000000000 -2.0050079727 0.0000000000 F 0.0000000000 0.0000000000 2.0053818376 F 0.0000000000 0.0000000000 -2.0053818376 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.005008 0.000000 F 2 2.005008 4.010016 0.000000 F 1 2.005008 2.835509 2.835509 0.000000 F 2 2.005008 2.835509 2.835509 4.010016 0.000000 F 1 2.005382 2.835774 2.835774 2.835774 2.835774 0.000000 F 2 2.005382 2.835774 2.835774 2.835774 2.835774 4.010764 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005382 bond distance: F 2 U 2.005382 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1524.565086367940 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.00 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.27 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 23:16:41 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6470348585790 * Heading : atomic start for UF6 Sun Jun 26 23:16:14 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.54% 39.39% 0.01% 0.00% 5min30.020s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496434224063478 number of electrons from numerical integration = 145.9998997843840414 time spent in DFT integration = 13.72 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39602 37 -0.02055 E_HOMO...E_LUMO, symmetry 2: 265 -0.36384 266 -0.26696 It. 1 -28650.64655841 2.87D+04 0.00D+00 3.96D-03 6min 2.613s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 23:17:12 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.55% 39.39% 0.01% 0.00% 5min29.434s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0495826798302232 number of electrons from numerical integration = 146.0003450063254888 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39582 37 -0.02048 E_HOMO...E_LUMO, symmetry 2: 265 -0.36374 266 -0.26718 >>> Total wall time: 0.00000000s, and total CPU time : 5min54.997s ########## END ITERATION NO. 2 ########## Sun Jun 26 23:17:42 2016 It. 2 -28650.64705912 5.01D-04 -4.60D-04 1.32D-03 5min54.997s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 23:17:42 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.60% 48.08% 0.01% 0.00% 4min58.684s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502870232771784 number of electrons from numerical integration = 146.0003448631954939 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39589 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36374 266 -0.26687 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.270s ########## END ITERATION NO. 3 ########## Sun Jun 26 23:18:10 2016 It. 3 -28650.64705109 -8.03D-06 3.82D-03 7.59D-03 DIIS 2 5min24.270s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 23:18:10 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.74% 48.34% 0.01% 0.00% 4min58.789s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496225483444732 number of electrons from numerical integration = 146.0003449838031599 time spent in DFT integration = 13.80 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39590 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.822s ########## END ITERATION NO. 4 ########## Sun Jun 26 23:18:37 2016 It. 4 -28650.64705910 8.01D-06 -3.71D-03 1.38D-03 DIIS 3 5min24.822s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 23:18:37 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.62% 50.13% 0.01% 0.00% 4min50.934s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496978583089458 number of electrons from numerical integration = 146.0003449695741153 time spent in DFT integration = 13.85 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 2min 8.000s, and total CPU time : 5min17.838s ########## END ITERATION NO. 5 ########## Sun Jun 26 23:19:04 2016 It. 5 -28650.64705941 3.11D-07 4.68D-04 2.04D-04 DIIS 4 5min17.838s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 23:19:04 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.48% 51.56% 0.01% 0.00% 4min43.453s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496756630519712 number of electrons from numerical integration = 146.0003449736013863 time spent in DFT integration = 13.81 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 0.00000000s, and total CPU time : 5min 9.422s ########## END ITERATION NO. 6 ########## Sun Jun 26 23:19:30 2016 It. 6 -28650.64705942 5.46D-09 -5.92D-05 5.92D-05 DIIS 5 5min 9.422s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 23:19:30 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.76% 51.80% 0.02% 0.00% 4min31.574s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496765521656926 number of electrons from numerical integration = 146.0003449746674562 time spent in DFT integration = 13.73 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 0.00000000s, and total CPU time : 4min56.498s ########## END ITERATION NO. 7 ########## Sun Jun 26 23:19:55 2016 It. 7 -28650.64705942 7.89D-10 -2.61D-05 4.24D-06 DIIS 6 4min56.498s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 23:19:55 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 37.28% 51.71% 0.04% 0.00% 4min11.344s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496749162201695 number of electrons from numerical integration = 146.0003449745750288 time spent in DFT integration = 13.81 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 0.00000000s, and total CPU time : 4min36.432s ########## END ITERATION NO. 8 ########## Sun Jun 26 23:20:18 2016 It. 8 -28650.64705942 -2.11D-10 1.20D-06 1.12D-06 DIIS 7 4min36.432s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 23:20:18 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 39.24% 51.14% 0.06% 0.00% 4min 4.555s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496755911838136 number of electrons from numerical integration = 146.0003449746121476 time spent in DFT integration = 13.80 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 0.00000000s, and total CPU time : 4min30.047s ########## END ITERATION NO. 9 ########## Sun Jun 26 23:20:41 2016 It. 9 -28650.64705942 6.91D-11 5.15D-07 1.20D-06 DIIS 8 4min30.047s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 23:20:41 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.66% 50.58% 0.06% 0.00% 3min59.406s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496755940736193 number of electrons from numerical integration = 146.0003449746165813 time spent in DFT integration = 13.73 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36375 266 -0.26691 >>> Total wall time: 0.00000000s, and total CPU time : 4min23.554s ########## END ITERATION NO. 10 ########## Sun Jun 26 23:21:03 2016 It. 10 -28650.64705942 1.27D-10 -3.61D-07 2.30D-07 DIIS 9 4min23.554s LL Sun Jun 26 ########## START ITERATION NO. 11 ########## Sun Jun 26 23:21:03 2016 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 46.18% 47.87% 0.10% 0.00% 3min41.258s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496753717945921 number of electrons from numerical integration = 146.0003449746096180 time spent in DFT integration = 13.80 seconds number of processors = 1 >>> Total wall time: 2min 8.000s, and total CPU time : 4min 5.182s ########## END ITERATION NO. 11 ########## Sun Jun 26 23:21:24 2016 It. 11 -28650.64705942 -6.91D-11 -6.19D-08 4.40D-08 DIIS 9 4min 5.182s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64655841 2.87D+04 0.00D+00 3.96D-03 6min 2.613s LL Sun Jun 26 It. 2 -28650.64705912 5.01D-04 -4.60D-04 1.32D-03 5min54.997s LL Sun Jun 26 It. 3 -28650.64705109 -8.03D-06 3.82D-03 7.59D-03 DIIS 2 5min24.270s LL Sun Jun 26 It. 4 -28650.64705910 8.01D-06 -3.71D-03 1.38D-03 DIIS 3 5min24.822s LL Sun Jun 26 It. 5 -28650.64705941 3.11D-07 4.68D-04 2.04D-04 DIIS 4 5min17.838s LL Sun Jun 26 It. 6 -28650.64705942 5.46D-09 -5.92D-05 5.92D-05 DIIS 5 5min 9.422s LL Sun Jun 26 It. 7 -28650.64705942 7.89D-10 -2.61D-05 4.24D-06 DIIS 6 4min56.498s LL Sun Jun 26 It. 8 -28650.64705942 -2.11D-10 1.20D-06 1.12D-06 DIIS 7 4min36.432s LL Sun Jun 26 It. 9 -28650.64705942 6.91D-11 5.15D-07 1.20D-06 DIIS 8 4min30.047s LL Sun Jun 26 It. 10 -28650.64705942 1.27D-10 -3.61D-07 2.30D-07 DIIS 9 4min23.554s LL Sun Jun 26 It. 11 -28650.64705942 -6.91D-11 -6.19D-08 4.40D-08 DIIS 9 4min 5.182s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 11 iterations. * Average elapsed time per iteration: LL : 34.90909091s TOTAL ENERGY ------------ Electronic energy : -30175.212145785921 Other contributions to the total energy Nuclear repulsion energy : 1524.565086367940 Sum of all contributions to the energy Total energy : -28650.647059417981 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.296962535 ( 2) -792.596320465 ( 2) -200.327052650 ( 2) -134.951931752 ( 2) -134.951930068 ( 2) -128.442451593 ( 2) -128.441421106 ( 2) -128.441418957 ( 2) -51.209835879 ( 2) -27.789531554 ( 2) -27.789527610 ( 2) -26.252840393 ( 2) -26.249923834 ( 2) -26.249919062 ( 2) -24.342817866 ( 2) -24.342813152 ( 2) -24.342702624 ( 2) -11.536274014 ( 2) -3.993614076 ( 2) -3.993610662 ( 2) -3.697865825 ( 2) -3.696624387 ( 2) -3.696619660 ( 2) -1.879081462 ( 2) -1.121118343 ( 2) -1.121015395 ( 2) -1.104319517 ( 2) -0.476817518 ( 2) -0.476720516 ( 2) -0.455986647 ( 2) -0.455930856 ( 2) -0.453526589 ( 2) -0.433477003 ( 2) -0.396996758 ( 2) -0.395950331 ( 2) -0.395911529 ( 2) * Virtual eigenvalues, f = 0.0000 -0.020473659 ( 2) -0.017570035 ( 2) -0.017547095 ( 2) 0.000439241 ( 2) 0.120818998 ( 2) 0.120821821 ( 2) 0.129532157 ( 2) 0.129544184 ( 2) 0.129868440 ( 2) 0.131522294 ( 2) 0.270245500 ( 2) 0.270399812 ( 2) 0.470732600 ( 2) 0.577590449 ( 2) 0.577592864 ( 2) 0.603536623 ( 2) 0.603852711 ( 2) 0.603863719 ( 2) 0.654559602 ( 2) 0.654589724 ( 2) 0.657270189 ( 2) 0.802576359 ( 4) 0.816302751 ( 2) 0.821556218 ( 2) 0.821592347 ( 2) 0.830380319 ( 2) 0.974540023 ( 2) 0.974575868 ( 2) 0.988747110 ( 2) 1.035624761 ( 2) 1.035776379 ( 2) 1.035839573 ( 2) 1.255163968 ( 2) 1.255288951 ( 2) 1.322551711 ( 2) 1.666729531 ( 2) 1.811821318 ( 2) 1.812078422 ( 2) 2.830302582 ( 2) 2.830312976 ( 2) 2.832996791 ( 2) 2.928619587 ( 2) 2.930026702 ( 2) 2.930030790 ( 2) 2.970701112 ( 2) 3.182813510 ( 2) 3.182858006 ( 2) 3.294651240 ( 2) 3.294699381 ( 2) 3.301755287 ( 2) 3.302895172 ( 2) 3.302935707 ( 2) 3.314075902 ( 2) 3.314275976 ( 2) 3.314285097 ( 2) 3.351733704 ( 2) 3.404146989 ( 2) 3.404321392 ( 2) 3.457223043 ( 2) 3.457387972 ( 4) 3.578915272 ( 2) 3.663281852 ( 2) 3.663285051 ( 2) 3.663576482 ( 2) 3.724960558 ( 2) 3.724972658 ( 2) 3.767540752 ( 2) 3.828843151 ( 2) 3.891480110 ( 2) 3.891968395 ( 2) 4.112462321 ( 2) 4.112637232 ( 2) 4.112819613 ( 2) 4.700638128 ( 2) 4.701348851 ( 2) 5.870668218 ( 2) 5.870923452 ( 2) 6.156645599 ( 2) 7.876507172 ( 2) 10.827940232 ( 2) 10.827951090 ( 2) 10.834301752 ( 2) 10.915417831 ( 2) 10.921368900 ( 2) 10.921373591 ( 2) 11.050200531 ( 2) 11.345594404 ( 2) 11.345800562 ( 2) 12.949722879 ( 2) 12.949765713 ( 2) 13.361873418 ( 2) 13.583004423 ( 2) 13.583128987 ( 2) 27.040929264 ( 2) 27.041118705 ( 2) 27.308876443 ( 2) 36.919464550 ( 2) 38.860179889 ( 2) 38.860222148 ( 2) 40.116765755 ( 2) 40.263022448 ( 2) 40.263095170 ( 2) 41.340516211 ( 2) 41.340541569 ( 2) 41.373305354 ( 2) 41.390244037 ( 2) 41.425553198 ( 2) 41.425565545 ( 2) 41.526070793 ( 2) 41.741771834 ( 2) 41.741891573 ( 2) 105.322965093 ( 2) 105.322991733 ( 2) 108.588394892 ( 2) 108.588407864 ( 2) 108.590086620 ( 2) 109.019082836 ( 2) 109.019298913 ( 2) 109.132317180 ( 2) 141.233225924 ( 2) 190.765732477 ( 2) 190.774818016 ( 2) 190.774844289 ( 2) 191.268397875 ( 2) 191.300464870 ( 2) 191.300500530 ( 2) 191.358897714 ( 2) 191.467731083 ( 2) 191.467779432 ( 2) 263.928056235 ( 2) 263.928081697 ( 2) 271.784679396 ( 2) 271.867387891 ( 2) 271.867420867 ( 2) 395.505292014 ( 2) 395.505412964 ( 2) 395.702239654 ( 2) 451.085608801 ( 2) 624.943018690 ( 2) 624.943037984 ( 2) 643.850015364 ( 2) 643.914148505 ( 2) 643.914173103 ( 2) 1245.191902435 ( 2) 1429.710998975 ( 4) 1442.382832956 ( 4) 1442.547722402 ( 2) 1477.145939612 ( 2) 1477.194838231 ( 4) 3053.264620116 ( 2) 3214.905219107 ( 4) 3339.938139471 ( 2) 3339.972709849 ( 4) 5588.577419409 ( 4) 5588.696300406 ( 2) 6722.642910306 ( 2) 7187.982180076 ( 4) 7531.164727758 ( 2) 7531.186421645 ( 4) 13398.554010609 ( 2) 16236.824087735 ( 4) 17223.640446227 ( 6) 23503.368847958 ( 4) 23503.424606942 ( 2) 24635.936875456 ( 2) 39128.987306093 ( 4) 42422.079980325 ( 6) 42755.392574450 ( 2) 71494.872162068 ( 2) 117125.004802742 ( 2) 190541.639356349 ( 2) 311475.453768845 ( 2) 518823.469271909 ( 2) 898377.958347092 ( 2) 1699492.867201032 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.458977047 ( 2) -625.084683798 ( 4) -187.483055403 ( 2) -155.365408035 ( 2) -155.365405671 ( 2) -45.414523569 ( 2) -37.040198349 ( 2) -37.040194338 ( 2) -24.342815994 ( 4) -24.342703236 ( 2) -14.096380512 ( 2) -14.093603704 ( 2) -14.093598902 ( 2) -13.699659281 ( 2) -13.697139193 ( 2) -13.697137924 ( 2) -13.695585662 ( 2) -9.285585284 ( 2) -7.298678438 ( 2) -7.298676847 ( 2) -1.275066614 ( 2) -1.160361600 ( 2) -1.160228980 ( 2) -1.041516190 ( 2) -0.828158609 ( 2) -0.828148824 ( 2) -0.443084057 ( 2) -0.442141955 ( 2) -0.442125968 ( 2) -0.426007465 ( 2) -0.425968443 ( 2) -0.425826898 ( 2) -0.403493994 ( 2) -0.363756532 ( 2) -0.363754235 ( 2) * Virtual eigenvalues, f = 0.0000 -0.266905320 ( 2) -0.234792215 ( 2) -0.234780690 ( 2) -0.228329086 ( 2) -0.184526271 ( 2) -0.184492989 ( 2) -0.181158221 ( 2) 0.016856457 ( 2) 0.018653696 ( 2) 0.018658706 ( 2) 0.145238586 ( 2) 0.151485814 ( 2) 0.151489107 ( 2) 0.159826558 ( 2) 0.179609751 ( 2) 0.179611915 ( 2) 0.179674426 ( 2) 0.199737439 ( 2) 0.208663388 ( 2) 0.208677495 ( 2) 0.381567110 ( 2) 0.440078484 ( 2) 0.440397448 ( 2) 0.440420630 ( 2) 0.462858092 ( 2) 0.483670098 ( 2) 0.483694569 ( 2) 0.649416506 ( 2) 0.658148222 ( 2) 0.658161925 ( 2) 0.773676073 ( 2) 0.773677239 ( 2) 0.773898775 ( 2) 0.808485118 ( 2) 0.812596879 ( 2) 0.812605095 ( 2) 0.916123858 ( 2) 0.924191700 ( 2) 0.926838305 ( 2) 0.926849615 ( 2) 0.963089178 ( 2) 0.991829296 ( 2) 0.991873468 ( 2) 1.223148397 ( 2) 1.303242840 ( 2) 1.303448803 ( 2) 1.472521389 ( 2) 1.571571378 ( 2) 1.571643224 ( 2) 2.769161341 ( 2) 2.769294391 ( 2) 2.770472602 ( 2) 2.836956371 ( 2) 2.846596517 ( 2) 2.846625028 ( 2) 2.941591707 ( 2) 3.050333216 ( 2) 3.050356905 ( 2) 3.050731423 ( 2) 3.085477967 ( 2) 3.090772281 ( 2) 3.090819475 ( 2) 3.149555944 ( 2) 3.149626633 ( 2) 3.155633528 ( 2) 3.351628220 ( 2) 3.351716250 ( 2) 3.399659227 ( 2) 3.399763568 ( 2) 3.399887019 ( 2) 3.443157038 ( 2) 3.663475706 ( 2) 3.663656699 ( 2) 3.666055324 ( 2) 3.686170626 ( 2) 3.687165981 ( 2) 3.687192411 ( 2) 3.947159741 ( 2) 4.027837666 ( 2) 4.027984318 ( 2) 5.930517037 ( 2) 5.946881569 ( 2) 5.947002858 ( 2) 6.031736852 ( 2) 7.297397582 ( 2) 7.297575985 ( 2) 10.327941940 ( 2) 10.362302257 ( 2) 10.362332361 ( 2) 10.470791026 ( 2) 10.494816326 ( 2) 10.494859198 ( 2) 10.507138485 ( 2) 10.926891069 ( 2) 10.926906872 ( 2) 10.933352577 ( 2) 10.935278560 ( 2) 10.937326472 ( 2) 10.937375181 ( 2) 11.173118649 ( 2) 11.173271003 ( 2) 11.175057639 ( 2) 25.140005317 ( 2) 27.137843750 ( 2) 27.137862285 ( 2) 27.138017266 ( 2) 30.181483071 ( 2) 30.181680330 ( 2) 32.880262361 ( 2) 32.924074599 ( 2) 32.924079259 ( 2) 33.283629260 ( 2) 33.316855584 ( 2) 33.316863883 ( 2) 33.350018510 ( 2) 41.392932671 ( 2) 41.392936870 ( 2) 41.405575668 ( 2) 41.437734834 ( 2) 41.437773272 ( 2) 41.445074217 ( 2) 41.572675419 ( 2) 41.592838961 ( 2) 41.592872797 ( 2) 89.388012781 ( 2) 92.515660734 ( 2) 92.546488855 ( 2) 92.546490274 ( 2) 93.600161618 ( 2) 93.622355959 ( 2) 93.622361364 ( 2) 93.648530653 ( 2) 104.857629370 ( 2) 104.857800739 ( 2) 108.990375773 ( 2) 108.990379796 ( 2) 108.990528323 ( 2) 190.767417064 ( 2) 190.767435763 ( 2) 190.807899618 ( 2) 191.313069035 ( 2) 191.313119134 ( 2) 191.319470361 ( 2) 191.360315987 ( 2) 191.407198547 ( 2) 191.407205698 ( 2) 246.079390722 ( 2) 246.100956585 ( 2) 246.100957629 ( 2) 249.264449838 ( 2) 249.279703552 ( 2) 249.279708119 ( 2) 249.296971656 ( 2) 274.029110610 ( 2) 316.397079944 ( 2) 316.397222995 ( 2) 395.581096190 ( 4) 395.581238453 ( 2) 662.999446492 ( 2) 663.013229477 ( 4) 673.923351148 ( 2) 673.933006292 ( 2) 673.933009290 ( 2) 673.944139883 ( 2) 757.147560992 ( 2) 865.167473173 ( 2) 865.167587521 ( 2) 1442.446627260 ( 6) 1918.696184883 ( 2) 1986.755252890 ( 2) 1986.762240306 ( 4) 2039.947718891 ( 2) 2039.952528215 ( 4) 2039.958249051 ( 2) 2179.359109215 ( 4) 4483.649265684 ( 2) 5089.189841460 ( 4) 5588.623652109 ( 6) 9730.013471515 ( 2) 11078.316484141 ( 4) 19819.351421362 ( 2) 22669.831363742 ( 4) 23503.390532165 ( 6) 38524.186356270 ( 2) 44278.226423678 ( 4) 72926.090302840 ( 2) 84203.502096050 ( 4) 137309.801239144 ( 2) 159111.194116347 ( 4) 262869.952984182 ( 2) 304712.317804010 ( 4) 526740.178845575 ( 2) 604653.477263779 ( 4) 1158296.002823875 ( 2) 1289864.188260161 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26690532 au (symmetry E1u) - E(HOMO) : -0.36375423 au (symmetry E1u) ------------------------------------------ gap : 0.09684891 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7889155687199820 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7889159647293651 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7882082534287260 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1524.754779609535 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7889155687 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7889155687 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7889159647 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7889159647 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7882082534 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7882082534 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0050077631 0.0000000000 0.0000000000 F -2.0050077631 0.0000000000 0.0000000000 F 0.0000000000 2.0050079727 0.0000000000 F 0.0000000000 -2.0050079727 0.0000000000 F 0.0000000000 0.0000000000 2.0046334680 F 0.0000000000 0.0000000000 -2.0046334680 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.005008 0.000000 F 2 2.005008 4.010016 0.000000 F 1 2.005008 2.835509 2.835509 0.000000 F 2 2.005008 2.835509 2.835509 4.010016 0.000000 F 1 2.004633 2.835245 2.835245 2.835245 2.835245 0.000000 F 2 2.004633 2.835245 2.835245 2.835245 2.835245 4.009267 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.004633 bond distance: F 2 U 2.004633 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1524.754779609535 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1524.754779609535 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7889155687 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7889155687 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7889159647 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7889159647 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7882082534 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7882082534 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0050077631 0.0000000000 0.0000000000 F -2.0050077631 0.0000000000 0.0000000000 F 0.0000000000 2.0050079727 0.0000000000 F 0.0000000000 -2.0050079727 0.0000000000 F 0.0000000000 0.0000000000 2.0046334680 F 0.0000000000 0.0000000000 -2.0046334680 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.005008 0.000000 F 2 2.005008 4.010016 0.000000 F 1 2.005008 2.835509 2.835509 0.000000 F 2 2.005008 2.835509 2.835509 4.010016 0.000000 F 1 2.004633 2.835245 2.835245 2.835245 2.835245 0.000000 F 2 2.004633 2.835245 2.835245 2.835245 2.835245 4.009267 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.004633 bond distance: F 2 U 2.004633 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1524.754779609535 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 28.70 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 38.87 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 23:21:31 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6470594180500 * Heading : atomic start for UF6 Sun Jun 26 23:21:03 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.54% 39.39% 0.01% 0.00% 5min30.172s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0503316568785976 number of electrons from numerical integration = 146.0007902119192806 time spent in DFT integration = 13.89 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02038 E_HOMO...E_LUMO, symmetry 2: 265 -0.36359 266 -0.26676 It. 1 -28650.64753653 2.87D+04 0.00D+00 4.86D-03 6min 0.759s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 23:22:02 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.54% 39.39% 0.01% 0.00% 5min29.734s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0503924928027573 number of electrons from numerical integration = 146.0003451487940254 time spent in DFT integration = 13.76 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39582 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36363 266 -0.26654 >>> Total wall time: 0.00000000s, and total CPU time : 5min55.568s ########## END ITERATION NO. 2 ########## Sun Jun 26 23:22:32 2016 It. 2 -28650.64703410 -5.02D-04 -7.03D-04 1.97D-03 5min55.568s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 23:22:32 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.38% 47.72% 0.01% 0.00% 4min59.688s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0496964667927386 number of electrons from numerical integration = 146.0003452922306906 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39588 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26690 >>> Total wall time: 0.00000000s, and total CPU time : 5min26.432s ########## END ITERATION NO. 3 ########## Sun Jun 26 23:22:59 2016 It. 3 -28650.64702159 -1.25D-05 -3.79D-03 9.25D-03 DIIS 2 5min26.432s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 23:22:59 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.42% 48.10% 0.01% 0.00% 4min59.656s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0504669581932831 number of electrons from numerical integration = 146.0003451502675489 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36370 266 -0.26680 >>> Total wall time: 0.00000000s, and total CPU time : 5min25.675s ########## END ITERATION NO. 4 ########## Sun Jun 26 23:23:27 2016 It. 4 -28650.64703378 1.22D-05 4.34D-03 2.64D-03 DIIS 3 5min25.675s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 23:23:27 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.77% 49.44% 0.01% 0.00% 4min54.133s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502688196185090 number of electrons from numerical integration = 146.0003451869832247 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26681 >>> Total wall time: 2min 8.000s, and total CPU time : 5min20.325s ########## END ITERATION NO. 5 ########## Sun Jun 26 23:23:54 2016 It. 5 -28650.64703484 1.06D-06 -1.16D-03 3.64D-04 DIIS 4 5min20.325s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 23:23:54 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 27.92% 50.91% 0.01% 0.00% 4min45.055s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502996361236683 number of electrons from numerical integration = 146.0003451816501183 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26681 >>> Total wall time: 0.00000000s, and total CPU time : 5min11.080s ########## END ITERATION NO. 6 ########## Sun Jun 26 23:24:20 2016 It. 6 -28650.64703486 2.23D-08 1.02D-04 7.69D-05 DIIS 5 5min11.080s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 23:24:20 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.18% 51.83% 0.02% 0.00% 4min33.469s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502983826755781 number of electrons from numerical integration = 146.0003451804822419 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26681 >>> Total wall time: 0.00000000s, and total CPU time : 4min59.120s ########## END ITERATION NO. 7 ########## Sun Jun 26 23:24:45 2016 It. 7 -28650.64703486 1.13D-09 2.62D-05 4.92D-06 DIIS 6 4min59.120s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 23:24:45 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.86% 51.75% 0.04% 0.00% 4min12.953s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0503003376062452 number of electrons from numerical integration = 146.0003451806291537 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26681 >>> Total wall time: 0.00000000s, and total CPU time : 4min37.473s ########## END ITERATION NO. 8 ########## Sun Jun 26 23:25:09 2016 It. 8 -28650.64703486 6.55D-11 -1.91D-06 1.57D-06 DIIS 7 4min37.473s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 23:25:09 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.45% 50.74% 0.07% 0.00% 4min 0.438s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502992146891756 number of electrons from numerical integration = 146.0003451805607995 time spent in DFT integration = 13.77 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39591 37 -0.02045 E_HOMO...E_LUMO, symmetry 2: 265 -0.36369 266 -0.26681 >>> Total wall time: 0.00000000s, and total CPU time : 4min24.935s ########## END ITERATION NO. 9 ########## Sun Jun 26 23:25:31 2016 It. 9 -28650.64703486 -4.22D-10 4.43D-07 4.03D-07 DIIS 8 4min24.935s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 23:25:31 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 44.44% 48.78% 0.08% 0.00% 3min46.883s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502996946348730 number of electrons from numerical integration = 146.0003451805758630 time spent in DFT integration = 13.53 seconds number of processors = 1 >>> Total wall time: 2min 8.000s, and total CPU time : 4min10.446s ########## END ITERATION NO. 10 ########## Sun Jun 26 23:25:52 2016 It. 10 -28650.64703486 -1.06D-10 1.68D-07 8.43D-08 DIIS 8 4min10.446s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64753653 2.87D+04 0.00D+00 4.86D-03 6min 0.759s LL Sun Jun 26 It. 2 -28650.64703410 -5.02D-04 -7.03D-04 1.97D-03 5min55.568s LL Sun Jun 26 It. 3 -28650.64702159 -1.25D-05 -3.79D-03 9.25D-03 DIIS 2 5min26.432s LL Sun Jun 26 It. 4 -28650.64703378 1.22D-05 4.34D-03 2.64D-03 DIIS 3 5min25.675s LL Sun Jun 26 It. 5 -28650.64703484 1.06D-06 -1.16D-03 3.64D-04 DIIS 4 5min20.325s LL Sun Jun 26 It. 6 -28650.64703486 2.23D-08 1.02D-04 7.69D-05 DIIS 5 5min11.080s LL Sun Jun 26 It. 7 -28650.64703486 1.13D-09 2.62D-05 4.92D-06 DIIS 6 4min59.120s LL Sun Jun 26 It. 8 -28650.64703486 6.55D-11 -1.91D-06 1.57D-06 DIIS 7 4min37.473s LL Sun Jun 26 It. 9 -28650.64703486 -4.22D-10 4.43D-07 4.03D-07 DIIS 8 4min24.935s LL Sun Jun 26 It. 10 -28650.64703486 -1.06D-10 1.68D-07 8.43D-08 DIIS 8 4min10.446s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30175.401814467939 Other contributions to the total energy Nuclear repulsion energy : 1524.754779609535 Sum of all contributions to the energy Total energy : -28650.647034858404 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.296839456 ( 2) -792.596199566 ( 2) -200.326934676 ( 2) -134.951813523 ( 2) -134.951811834 ( 2) -128.442333661 ( 2) -128.441302888 ( 2) -128.441300733 ( 2) -51.209719425 ( 2) -27.789415397 ( 2) -27.789411444 ( 2) -26.252724939 ( 2) -26.249807472 ( 2) -26.249802690 ( 2) -24.342840745 ( 2) -24.342729924 ( 2) -24.342725396 ( 2) -11.536161765 ( 2) -3.993505370 ( 2) -3.993501948 ( 2) -3.697756775 ( 2) -3.696516830 ( 2) -3.696512089 ( 2) -1.879010245 ( 2) -1.121144363 ( 2) -1.121040776 ( 2) -1.104317186 ( 2) -0.476837497 ( 2) -0.476740193 ( 2) -0.456021098 ( 2) -0.455966240 ( 2) -0.453560955 ( 2) -0.433459178 ( 2) -0.396998852 ( 2) -0.395953077 ( 2) -0.395913013 ( 2) * Virtual eigenvalues, f = 0.0000 -0.020453445 ( 2) -0.017450777 ( 2) -0.017427761 ( 2) 0.000557149 ( 2) 0.120842508 ( 2) 0.120845168 ( 2) 0.129531713 ( 2) 0.129543726 ( 2) 0.129900787 ( 2) 0.131522111 ( 2) 0.270467551 ( 2) 0.270622200 ( 2) 0.470739031 ( 2) 0.577617270 ( 2) 0.577619687 ( 2) 0.603555780 ( 2) 0.603871528 ( 2) 0.603882980 ( 2) 0.654540651 ( 2) 0.654570479 ( 2) 0.657249663 ( 2) 0.802579107 ( 4) 0.816320757 ( 2) 0.821524659 ( 2) 0.821561195 ( 2) 0.830260170 ( 2) 0.974654391 ( 2) 0.974690321 ( 2) 0.988866686 ( 2) 1.035806377 ( 2) 1.035970764 ( 2) 1.036016524 ( 2) 1.255306041 ( 2) 1.255431096 ( 2) 1.322710376 ( 2) 1.667010667 ( 2) 1.812123969 ( 2) 1.812381011 ( 2) 2.830345735 ( 2) 2.830356091 ( 2) 2.833042584 ( 2) 2.928694109 ( 2) 2.930101264 ( 2) 2.930105320 ( 2) 2.970663632 ( 2) 3.182906956 ( 2) 3.182950917 ( 2) 3.294765296 ( 2) 3.294813782 ( 2) 3.301814189 ( 2) 3.302967615 ( 2) 3.303007550 ( 2) 3.314200477 ( 2) 3.314400727 ( 2) 3.314409493 ( 2) 3.351721048 ( 2) 3.403958039 ( 2) 3.404133513 ( 2) 3.457304438 ( 2) 3.457471054 ( 4) 3.579235598 ( 2) 3.663418385 ( 2) 3.663421001 ( 2) 3.663694788 ( 2) 3.725092167 ( 2) 3.725103777 ( 2) 3.767392351 ( 2) 3.828982766 ( 2) 3.891296929 ( 2) 3.891778831 ( 2) 4.112818628 ( 2) 4.113071504 ( 2) 4.113163981 ( 2) 4.701475719 ( 2) 4.702187047 ( 2) 5.871002084 ( 2) 5.871257887 ( 2) 6.156795925 ( 2) 7.877280723 ( 2) 10.828000223 ( 2) 10.828011063 ( 2) 10.834362117 ( 2) 10.915507668 ( 2) 10.921458795 ( 2) 10.921463466 ( 2) 11.050235349 ( 2) 11.345894670 ( 2) 11.346100814 ( 2) 12.949889837 ( 2) 12.949932815 ( 2) 13.362019928 ( 2) 13.583239681 ( 2) 13.583364780 ( 2) 27.041204807 ( 2) 27.041394661 ( 2) 27.309102699 ( 2) 36.920104833 ( 2) 38.860342933 ( 2) 38.860385383 ( 2) 40.116905125 ( 2) 40.263209741 ( 2) 40.263282831 ( 2) 41.340569310 ( 2) 41.340594712 ( 2) 41.373357931 ( 2) 41.390320498 ( 2) 41.425630700 ( 2) 41.425643073 ( 2) 41.526097820 ( 2) 41.741985663 ( 2) 41.742105248 ( 2) 105.323111738 ( 2) 105.323138543 ( 2) 108.588492304 ( 2) 108.588504915 ( 2) 108.590225954 ( 2) 109.019394086 ( 2) 109.019610219 ( 2) 109.132532375 ( 2) 141.233796466 ( 2) 190.765784893 ( 2) 190.774883001 ( 2) 190.774909142 ( 2) 191.268435775 ( 2) 191.300521469 ( 2) 191.300557138 ( 2) 191.358935175 ( 2) 191.467872363 ( 2) 191.467920671 ( 2) 263.928201766 ( 2) 263.928227363 ( 2) 271.784815316 ( 2) 271.867538435 ( 2) 271.867571605 ( 2) 395.505501843 ( 2) 395.505623063 ( 2) 395.702432229 ( 2) 451.086122850 ( 2) 624.943159035 ( 2) 624.943178436 ( 2) 643.850148562 ( 2) 643.914292382 ( 2) 643.914317129 ( 2) 1245.192359701 ( 2) 1429.711134580 ( 4) 1442.383010723 ( 4) 1442.547887660 ( 2) 1477.146070682 ( 2) 1477.194977403 ( 4) 3053.265017127 ( 2) 3214.905351893 ( 4) 3339.938268608 ( 2) 3339.972844365 ( 4) 5588.577550779 ( 4) 5588.696423272 ( 2) 6722.643244166 ( 2) 7187.982309497 ( 4) 7531.164854846 ( 2) 7531.186552083 ( 4) 13398.554286141 ( 2) 16236.824214215 ( 4) 17223.640571484 ( 6) 23503.368916550 ( 4) 23503.424671584 ( 2) 24635.937103557 ( 2) 39128.987430730 ( 4) 42422.080104538 ( 6) 42755.392767436 ( 2) 71494.872330622 ( 2) 117125.004954954 ( 2) 190541.639497906 ( 2) 311475.453903551 ( 2) 518823.469402295 ( 2) 898377.958474724 ( 2) 1699492.867326704 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.458855718 ( 2) -625.084562889 ( 4) -187.482937241 ( 2) -155.365290183 ( 2) -155.365287814 ( 2) -45.414407096 ( 2) -37.040082192 ( 2) -37.040078173 ( 2) -24.342841148 ( 2) -24.342728247 ( 4) -14.096265137 ( 2) -14.093487490 ( 2) -14.093482677 ( 2) -13.699544064 ( 2) -13.697023241 ( 2) -13.697021959 ( 2) -13.695469210 ( 2) -9.285473426 ( 2) -7.298567774 ( 2) -7.298566180 ( 2) -1.275079349 ( 2) -1.160414982 ( 2) -1.160282216 ( 2) -1.041441343 ( 2) -0.828072634 ( 2) -0.828062847 ( 2) -0.443101928 ( 2) -0.442161995 ( 2) -0.442146205 ( 2) -0.426017613 ( 2) -0.425995381 ( 2) -0.425842854 ( 2) -0.403471766 ( 2) -0.363696273 ( 2) -0.363693980 ( 2) * Virtual eigenvalues, f = 0.0000 -0.266809298 ( 2) -0.234681791 ( 2) -0.234670238 ( 2) -0.228225599 ( 2) -0.184386414 ( 2) -0.184353280 ( 2) -0.181027276 ( 2) 0.016863044 ( 2) 0.018659128 ( 2) 0.018664131 ( 2) 0.145266356 ( 2) 0.151503526 ( 2) 0.151506812 ( 2) 0.159837989 ( 2) 0.179614425 ( 2) 0.179616515 ( 2) 0.179679059 ( 2) 0.199745730 ( 2) 0.208670440 ( 2) 0.208684558 ( 2) 0.381578056 ( 2) 0.440120734 ( 2) 0.440440167 ( 2) 0.440462029 ( 2) 0.462910236 ( 2) 0.483714962 ( 2) 0.483739455 ( 2) 0.649424331 ( 2) 0.658156700 ( 2) 0.658170470 ( 2) 0.773700392 ( 2) 0.773701559 ( 2) 0.773922596 ( 2) 0.808523623 ( 2) 0.812630149 ( 2) 0.812638355 ( 2) 0.916147705 ( 2) 0.924256708 ( 2) 0.926903731 ( 2) 0.926915074 ( 2) 0.963120581 ( 2) 0.991843291 ( 2) 0.991887567 ( 2) 1.223535575 ( 2) 1.303540042 ( 2) 1.303746804 ( 2) 1.472509216 ( 2) 1.571696851 ( 2) 1.571769290 ( 2) 2.769188448 ( 2) 2.769350755 ( 2) 2.770504971 ( 2) 2.837139481 ( 2) 2.846782407 ( 2) 2.846810636 ( 2) 2.941643950 ( 2) 3.050371299 ( 2) 3.050394602 ( 2) 3.050769071 ( 2) 3.085462901 ( 2) 3.090764092 ( 2) 3.090810729 ( 2) 3.149683099 ( 2) 3.149752641 ( 2) 3.155744300 ( 2) 3.351615434 ( 2) 3.351703598 ( 2) 3.399626866 ( 2) 3.399788522 ( 2) 3.399847175 ( 2) 3.443230181 ( 2) 3.663713129 ( 2) 3.663878703 ( 2) 3.666316217 ( 2) 3.686277162 ( 2) 3.687272687 ( 2) 3.687300396 ( 2) 3.947470683 ( 2) 4.028105201 ( 2) 4.028253568 ( 2) 5.930523930 ( 2) 5.946886361 ( 2) 5.947006998 ( 2) 6.031978173 ( 2) 7.297683709 ( 2) 7.297861843 ( 2) 10.328047190 ( 2) 10.362386425 ( 2) 10.362416389 ( 2) 10.470897339 ( 2) 10.494902861 ( 2) 10.494945603 ( 2) 10.507205970 ( 2) 10.926952602 ( 2) 10.926968721 ( 2) 10.933405383 ( 2) 10.935335649 ( 2) 10.937386453 ( 2) 10.937434859 ( 2) 11.173361691 ( 2) 11.173501409 ( 2) 11.175309935 ( 2) 25.140315324 ( 2) 27.137808115 ( 2) 27.137961873 ( 2) 27.137982782 ( 2) 30.181794302 ( 2) 30.181991627 ( 2) 32.880375803 ( 2) 32.924183644 ( 2) 32.924188259 ( 2) 33.283742785 ( 2) 33.316965974 ( 2) 33.316974194 ( 2) 33.350126289 ( 2) 41.393008659 ( 2) 41.393013074 ( 2) 41.405640147 ( 2) 41.437801202 ( 2) 41.437839811 ( 2) 41.445132742 ( 2) 41.572825419 ( 2) 41.592968875 ( 2) 41.593002797 ( 2) 89.388304389 ( 2) 92.515777267 ( 2) 92.546604602 ( 2) 92.546606059 ( 2) 93.600278005 ( 2) 93.622472305 ( 2) 93.622477676 ( 2) 93.648644433 ( 2) 104.857916307 ( 2) 104.858087757 ( 2) 108.990341846 ( 2) 108.990490531 ( 2) 108.990494665 ( 2) 190.767487566 ( 2) 190.767506315 ( 2) 190.807951783 ( 2) 191.313121367 ( 2) 191.313171817 ( 2) 191.319517275 ( 2) 191.360423409 ( 2) 191.407281931 ( 2) 191.407289113 ( 2) 246.079508689 ( 2) 246.101073464 ( 2) 246.101074533 ( 2) 249.264567636 ( 2) 249.279821147 ( 2) 249.279825693 ( 2) 249.297087713 ( 2) 274.029374434 ( 2) 316.397340229 ( 2) 316.397483355 ( 2) 395.581064658 ( 2) 395.581207068 ( 4) 662.999565799 ( 2) 663.013347858 ( 4) 673.923470347 ( 2) 673.933125242 ( 2) 673.933128241 ( 2) 673.944257587 ( 2) 757.147798131 ( 2) 865.167707114 ( 2) 865.167821523 ( 2) 1442.446597769 ( 6) 1918.696396761 ( 2) 1986.755373816 ( 2) 1986.762360624 ( 4) 2039.947839791 ( 2) 2039.952648875 ( 4) 2039.958368963 ( 2) 2179.359318410 ( 4) 4483.649454023 ( 2) 5089.190027345 ( 4) 5588.623624516 ( 6) 9730.013638797 ( 2) 11078.316648991 ( 4) 19819.351571729 ( 2) 22669.831511921 ( 4) 23503.390507093 ( 6) 38524.186494874 ( 2) 44278.226560644 ( 4) 72926.090434324 ( 2) 84203.502226513 ( 4) 137309.801366791 ( 2) 159111.194243449 ( 4) 262869.953109936 ( 2) 304712.317929514 ( 4) 526740.178970422 ( 2) 604653.477388523 ( 4) 1158296.002948167 ( 2) 1289864.188384394 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26680930 au (symmetry E1u) - E(HOMO) : -0.36369398 au (symmetry E1u) ------------------------------------------ gap : 0.09688468 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.7889155687199820 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.7889159647293651 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.7889153602099124 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1524.659916867465 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7889155687 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7889155687 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7889159647 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7889159647 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7889153602 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7889153602 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0050077631 0.0000000000 0.0000000000 F -2.0050077631 0.0000000000 0.0000000000 F 0.0000000000 2.0050079727 0.0000000000 F 0.0000000000 -2.0050079727 0.0000000000 F 0.0000000000 0.0000000000 2.0050076528 F 0.0000000000 0.0000000000 -2.0050076528 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.005008 0.000000 F 2 2.005008 4.010016 0.000000 F 1 2.005008 2.835509 2.835509 0.000000 F 2 2.005008 2.835509 2.835509 4.010016 0.000000 F 1 2.005008 2.835509 2.835509 2.835509 2.835509 0.000000 F 2 2.005008 2.835509 2.835509 2.835509 2.835509 4.010015 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1524.659916867465 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1524.659916867465 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7889155687 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7889155687 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7889159647 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7889159647 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7889153602 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7889153602 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0050077631 0.0000000000 0.0000000000 F -2.0050077631 0.0000000000 0.0000000000 F 0.0000000000 2.0050079727 0.0000000000 F 0.0000000000 -2.0050079727 0.0000000000 F 0.0000000000 0.0000000000 2.0050076528 F 0.0000000000 0.0000000000 -2.0050076528 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.005008 0.000000 F 2 2.005008 4.010016 0.000000 F 1 2.005008 2.835509 2.835509 0.000000 F 2 2.005008 2.835509 2.835509 4.010016 0.000000 F 1 2.005008 2.835509 2.835509 2.835509 2.835509 0.000000 F 2 2.005008 2.835509 2.835509 2.835509 2.835509 4.010015 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 bond distance: F 1 U 2.005008 bond distance: F 2 U 2.005008 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1524.659916867465 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.24 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.82 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 40.93 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 23:25:59 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6470348585099 * Heading : atomic start for UF6 Sun Jun 26 23:25:31 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.54% 39.39% 0.01% 0.00% 5min30.109s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0499714993509315 number of electrons from numerical integration = 146.0001225067933888 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39596 37 -0.02050 E_HOMO...E_LUMO, symmetry 2: 265 -0.36376 266 -0.26688 It. 1 -28650.64679663 2.87D+04 0.00D+00 2.43D-03 5min59.593s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 23:26:30 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.54% 39.39% 0.01% 0.00% 5min29.031s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0499409129183732 number of electrons from numerical integration = 146.0003451012082962 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39586 37 -0.02047 E_HOMO...E_LUMO, symmetry 2: 265 -0.36371 266 -0.26699 >>> Total wall time: 0.00000000s, and total CPU time : 5min55.966s ########## END ITERATION NO. 2 ########## Sun Jun 26 23:27:00 2016 It. 2 -28650.64704708 2.50D-04 3.52D-04 9.84D-04 5min55.966s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 23:27:00 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.19% 48.46% 0.01% 0.00% 4min56.852s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0502931201054935 number of electrons from numerical integration = 146.0003450294605329 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39592 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36371 266 -0.26681 >>> Total wall time: 0.00000000s, and total CPU time : 5min22.981s ########## END ITERATION NO. 3 ########## Sun Jun 26 23:27:27 2016 It. 3 -28650.64704392 -3.16D-06 1.91D-03 4.65D-03 DIIS 2 5min22.981s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 23:27:27 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.31% 48.76% 0.01% 0.00% 4min56.125s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0499034232665281 number of electrons from numerical integration = 146.0003451004826616 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36372 266 -0.26686 >>> Total wall time: 0.00000000s, and total CPU time : 5min22.875s ########## END ITERATION NO. 4 ########## Sun Jun 26 23:27:54 2016 It. 4 -28650.64704700 3.08D-06 -2.18D-03 1.32D-03 DIIS 3 5min22.875s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 23:27:54 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.60% 50.18% 0.01% 0.00% 4min50.617s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0500026147340122 number of electrons from numerical integration = 146.0003450821000968 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36372 266 -0.26686 >>> Total wall time: 2min 8.000s, and total CPU time : 5min16.504s ########## END ITERATION NO. 5 ########## Sun Jun 26 23:28:21 2016 It. 5 -28650.64704726 2.65D-07 5.79D-04 1.83D-04 DIIS 4 5min16.504s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 23:28:21 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.96% 51.43% 0.02% 0.00% 4min41.328s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0499877193528846 number of electrons from numerical integration = 146.0003450847928548 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36373 266 -0.26686 >>> Total wall time: 0.00000000s, and total CPU time : 5min 6.187s ########## END ITERATION NO. 6 ########## Sun Jun 26 23:28:47 2016 It. 6 -28650.64704727 5.58D-09 -5.11D-05 3.92D-05 DIIS 5 5min 6.187s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 23:28:47 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.49% 51.99% 0.03% 0.00% 4min28.805s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0499879490618014 number of electrons from numerical integration = 146.0003450853734535 time spent in DFT integration = 13.73 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36373 266 -0.26686 >>> Total wall time: 0.00000000s, and total CPU time : 4min53.283s ########## END ITERATION NO. 7 ########## Sun Jun 26 23:29:12 2016 It. 7 -28650.64704727 1.78D-10 -1.35D-05 2.37D-06 DIIS 6 4min53.283s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 23:29:12 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 38.68% 51.26% 0.05% 0.00% 4min 6.234s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0499871283507218 number of electrons from numerical integration = 146.0003450853076288 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36373 266 -0.26686 >>> Total wall time: 0.00000000s, and total CPU time : 4min31.497s ########## END ITERATION NO. 8 ########## Sun Jun 26 23:29:34 2016 It. 8 -28650.64704727 -2.04D-10 9.41D-07 7.69D-07 DIIS 7 4min31.497s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 23:29:34 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 42.64% 49.78% 0.08% 0.00% 3min52.781s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0499876077211638 number of electrons from numerical integration = 146.0003450853403706 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39593 37 -0.02046 E_HOMO...E_LUMO, symmetry 2: 265 -0.36373 266 -0.26686 >>> Total wall time: 0.00000000s, and total CPU time : 4min16.457s ########## END ITERATION NO. 9 ########## Sun Jun 26 23:29:56 2016 It. 9 -28650.64704727 3.17D-10 -2.59D-07 1.87D-07 DIIS 8 4min16.457s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 23:29:56 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 47.29% 47.17% 0.10% 0.00% 3min37.484s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0499873878311519 number of electrons from numerical integration = 146.0003450853333220 time spent in DFT integration = 13.65 seconds number of processors = 1 >>> Total wall time: 2min 8.000s, and total CPU time : 4min 0.383s ########## END ITERATION NO. 10 ########## Sun Jun 26 23:30:17 2016 It. 10 -28650.64704727 7.28D-12 -8.69D-08 4.17D-08 DIIS 8 4min 0.383s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64679663 2.87D+04 0.00D+00 2.43D-03 5min59.593s LL Sun Jun 26 It. 2 -28650.64704708 2.50D-04 3.52D-04 9.84D-04 5min55.966s LL Sun Jun 26 It. 3 -28650.64704392 -3.16D-06 1.91D-03 4.65D-03 DIIS 2 5min22.981s LL Sun Jun 26 It. 4 -28650.64704700 3.08D-06 -2.18D-03 1.32D-03 DIIS 3 5min22.875s LL Sun Jun 26 It. 5 -28650.64704726 2.65D-07 5.79D-04 1.83D-04 DIIS 4 5min16.504s LL Sun Jun 26 It. 6 -28650.64704727 5.58D-09 -5.11D-05 3.92D-05 DIIS 5 5min 6.187s LL Sun Jun 26 It. 7 -28650.64704727 1.78D-10 -1.35D-05 2.37D-06 DIIS 6 4min53.283s LL Sun Jun 26 It. 8 -28650.64704727 -2.04D-10 9.41D-07 7.69D-07 DIIS 7 4min31.497s LL Sun Jun 26 It. 9 -28650.64704727 3.17D-10 -2.59D-07 1.87D-07 DIIS 8 4min16.457s LL Sun Jun 26 It. 10 -28650.64704727 7.28D-12 -8.69D-08 4.17D-08 DIIS 8 4min 0.383s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30175.306964133804 Other contributions to the total energy Nuclear repulsion energy : 1524.659916867465 Sum of all contributions to the energy Total energy : -28650.647047266339 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.296901055 ( 2) -792.596260076 ( 2) -200.326993724 ( 2) -134.951871856 ( 4) -128.442392688 ( 2) -128.441360983 ( 4) -51.209777710 ( 2) -27.789471560 ( 4) -26.252782723 ( 2) -26.249863324 ( 4) -24.342776233 ( 2) -24.342769329 ( 4) -11.536217942 ( 2) -3.993558062 ( 4) -3.697811345 ( 2) -3.696568289 ( 4) -1.879045868 ( 2) -1.121079635 ( 4) -1.104318584 ( 2) -0.476778928 ( 4) -0.455975882 ( 4) -0.453544276 ( 2) -0.433468167 ( 2) -0.396997201 ( 2) -0.395932374 ( 4) * Virtual eigenvalues, f = 0.0000 -0.020463546 ( 2) -0.017498941 ( 4) 0.000498160 ( 2) 0.120832165 ( 4) 0.129537968 ( 4) 0.129884568 ( 2) 0.131522167 ( 2) 0.270433657 ( 4) 0.470735802 ( 2) 0.577605067 ( 4) 0.603546415 ( 2) 0.603867641 ( 4) 0.654565192 ( 4) 0.657259759 ( 2) 0.802578017 ( 4) 0.816311750 ( 2) 0.821558668 ( 4) 0.830320091 ( 2) 0.974615175 ( 4) 0.988806881 ( 2) 1.035724320 ( 2) 1.035896297 ( 4) 1.255297486 ( 4) 1.322630968 ( 2) 1.666870085 ( 2) 1.812101174 ( 4) 2.830329338 ( 4) 2.833019658 ( 2) 2.928656861 ( 2) 2.930066022 ( 4) 2.970682445 ( 2) 3.182882483 ( 4) 3.294732325 ( 4) 3.301785109 ( 2) 3.302951214 ( 4) 3.314138343 ( 2) 3.314342654 ( 4) 3.351727402 ( 2) 3.404140102 ( 4) 3.457263735 ( 2) 3.457429911 ( 4) 3.579075390 ( 2) 3.663351784 ( 4) 3.663635778 ( 2) 3.725032290 ( 4) 3.767468563 ( 2) 3.828912885 ( 2) 3.891629061 ( 4) 4.112685519 ( 2) 4.112900462 ( 4) 4.701412200 ( 4) 5.870962740 ( 4) 6.156720724 ( 2) 7.876893644 ( 2) 10.827975637 ( 4) 10.834331915 ( 2) 10.915462758 ( 2) 10.921416190 ( 4) 11.050217974 ( 2) 11.345847588 ( 4) 12.949827723 ( 4) 13.361946617 ( 2) 13.583184279 ( 4) 27.041161738 ( 4) 27.308989538 ( 2) 36.919784307 ( 2) 38.860282483 ( 4) 40.116835380 ( 2) 40.263152396 ( 4) 41.340555442 ( 4) 41.373331645 ( 2) 41.390282269 ( 2) 41.425598125 ( 4) 41.526084345 ( 2) 41.741938603 ( 4) 105.323051679 ( 4) 108.588449869 ( 4) 108.590156213 ( 2) 109.019346466 ( 4) 109.132424656 ( 2) 141.233510822 ( 2) 190.765758796 ( 2) 190.774863555 ( 4) 191.268416854 ( 2) 191.300510975 ( 4) 191.358916465 ( 2) 191.467825891 ( 4) 263.928141672 ( 4) 271.784747296 ( 2) 271.867479591 ( 4) 395.505457393 ( 4) 395.702335924 ( 2) 451.085865472 ( 2) 624.943098448 ( 4) 643.850081900 ( 2) 643.914232682 ( 4) 1245.192130731 ( 2) 1429.711073410 ( 4) 1442.382966587 ( 4) 1442.547805019 ( 2) 1477.146005086 ( 2) 1477.194916859 ( 4) 3053.264818319 ( 2) 3214.905290319 ( 4) 3339.938203978 ( 2) 3339.972783222 ( 4) 5588.577507077 ( 4) 5588.696361835 ( 2) 6722.643076990 ( 2) 7187.982247799 ( 4) 7531.164791243 ( 2) 7531.186490661 ( 4) 13398.554148200 ( 2) 16236.824152477 ( 4) 17223.640508796 ( 6) 23503.368890994 ( 4) 23503.424639252 ( 2) 24635.936989380 ( 2) 39128.987368869 ( 4) 42422.080042372 ( 6) 42755.392670831 ( 2) 71494.872246250 ( 2) 117125.004878761 ( 2) 190541.639427052 ( 2) 311475.453836160 ( 2) 518823.469337084 ( 2) 898377.958410901 ( 2) 1699492.867263798 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.458916443 ( 2) -625.084623351 ( 4) -187.482996383 ( 2) -155.365347988 ( 4) -45.414465390 ( 2) -37.040138322 ( 4) -24.342772169 ( 6) -14.096322882 ( 2) -14.093543253 ( 4) -13.699601729 ( 2) -13.697080635 ( 4) -13.695527499 ( 2) -9.285529406 ( 2) -7.298622360 ( 4) -1.275072909 ( 2) -1.160322005 ( 4) -1.041478796 ( 2) -0.828110741 ( 4) -0.443092854 ( 2) -0.442143883 ( 4) -0.425993149 ( 4) -0.425843345 ( 2) -0.403482971 ( 2) -0.363725291 ( 4) * Virtual eigenvalues, f = 0.0000 -0.266857340 ( 2) -0.234731270 ( 4) -0.228277378 ( 2) -0.184439737 ( 4) -0.181092912 ( 2) 0.016859760 ( 2) 0.018658911 ( 4) 0.145252475 ( 2) 0.151496316 ( 4) 0.159832273 ( 2) 0.179613172 ( 4) 0.179676704 ( 2) 0.199741593 ( 2) 0.208673962 ( 4) 0.381572582 ( 2) 0.440100275 ( 2) 0.440429740 ( 4) 0.462884158 ( 2) 0.483704749 ( 4) 0.649420442 ( 2) 0.658159320 ( 4) 0.773688818 ( 4) 0.773910683 ( 2) 0.808504384 ( 2) 0.812617618 ( 4) 0.916135782 ( 2) 0.924224194 ( 2) 0.926876631 ( 4) 0.963104877 ( 2) 0.991858374 ( 4) 1.223342365 ( 2) 1.303494379 ( 4) 1.472515267 ( 2) 1.571670025 ( 4) 2.769255938 ( 4) 2.770474324 ( 2) 2.837048047 ( 2) 2.846703394 ( 4) 2.941617812 ( 2) 3.050364132 ( 4) 3.050750036 ( 2) 3.085470743 ( 2) 3.090791478 ( 4) 3.149654842 ( 4) 3.155688736 ( 2) 3.351665844 ( 4) 3.399675534 ( 2) 3.399805311 ( 4) 3.443193597 ( 2) 3.663684976 ( 4) 3.666178417 ( 2) 3.686224543 ( 2) 3.687232613 ( 4) 3.947314987 ( 2) 4.028044773 ( 4) 5.930520885 ( 2) 5.946944181 ( 4) 6.031857665 ( 2) 7.297629792 ( 4) 10.327994534 ( 2) 10.362359262 ( 4) 10.470844153 ( 2) 10.494880928 ( 4) 10.507171976 ( 2) 10.926929880 ( 4) 10.933378900 ( 2) 10.935307274 ( 2) 10.937380632 ( 4) 11.173316328 ( 4) 11.175177440 ( 2) 25.140160318 ( 2) 27.137902720 ( 4) 27.137932462 ( 2) 30.181737244 ( 4) 32.880319034 ( 2) 32.924131375 ( 4) 33.283685974 ( 2) 33.316914847 ( 4) 33.350072317 ( 2) 41.392972866 ( 4) 41.405607827 ( 2) 41.437787287 ( 4) 41.445103429 ( 2) 41.572750466 ( 2) 41.592920836 ( 4) 89.388158556 ( 2) 92.515718947 ( 2) 92.546547383 ( 4) 93.600219758 ( 2) 93.622416764 ( 4) 93.648587472 ( 2) 104.857858447 ( 4) 108.990433069 ( 4) 108.990439228 ( 2) 190.767461671 ( 4) 190.807925700 ( 2) 191.313120386 ( 4) 191.319493688 ( 2) 191.360369682 ( 2) 191.407243822 ( 4) 246.079449648 ( 2) 246.101015488 ( 4) 249.264508679 ( 2) 249.279764566 ( 4) 249.297029616 ( 2) 274.029242483 ( 2) 316.397281537 ( 4) 395.581151557 ( 6) 662.999506086 ( 2) 663.013288670 ( 4) 673.923410688 ( 2) 673.933067201 ( 4) 673.944198669 ( 2) 757.147679520 ( 2) 865.167647247 ( 4) 1442.446680446 ( 6) 1918.696290776 ( 2) 1986.755313294 ( 2) 1986.762300601 ( 4) 2039.947779281 ( 2) 2039.952589226 ( 4) 2039.958308943 ( 2) 2179.359257636 ( 4) 4483.649359804 ( 2) 5089.189966075 ( 4) 5588.623702300 ( 6) 9730.013555102 ( 2) 11078.316587469 ( 4) 19819.351496488 ( 2) 22669.831450215 ( 4) 23503.390578234 ( 6) 38524.186425513 ( 2) 44278.226498773 ( 4) 72926.090368522 ( 2) 84203.502164493 ( 4) 137309.801302909 ( 2) 159111.194181316 ( 4) 262869.953046998 ( 2) 304712.317867309 ( 4) 526740.178907944 ( 2) 604653.477326316 ( 4) 1158296.002885962 ( 2) 1289864.188322280 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.26685734 au (symmetry E1u) - E(HOMO) : -0.36372529 au (symmetry E1u) ------------------------------------------ gap : 0.09686795 au * INFO: E(LUMO) - E(HOMO) small or negative. Total finite-field (approximate) molecular gradient --------------------------------------------------- Gradient 1 -1.736729782820778E-002 Gradient 2 -1.736555371423742E-002 Gradient 3 -1.736624312801922E-002 ************************** *** Output from MINEND *** ************************** Energy converged no Gradient converged no Step converged no Conditions fullfilled 0 Required conditions 2 Totally sym. index 0 Hessian index 0 End of optimization no ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: ::::::::::::::: Optimization Control Center ::::::::::::::: ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: Next geometry (au) ------------------ U 0.0000000000 0.0000000000 0.0000000000 F 1 3.8106137929 0.0000000000 0.0000000000 F 2 -3.8106137929 0.0000000000 0.0000000000 F 1 0.0000000000 3.8106121737 0.0000000000 F 2 0.0000000000 -3.8106121737 0.0000000000 F 1 0.0000000000 0.0000000000 3.8106114726 F 2 0.0000000000 0.0000000000 -3.8106114726 Optimization information ------------------------ Iteration number : 2 End of optimization : F Energy at this geometry is : -28650.647047266339 Energy change from last geom. : -.307938D-03 (the threshold is:0.10D-03) Norm of gradient : 0.212694D-01 (the threshold is:0.10D-03) Norm of step : 0.118839D+00 (the threshold is:0.10D-03) Updated trust radius : 0.500000D+00 Total Hessian index : 0 Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8106137928622972 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8106121736766854 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8106114725506521 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1515.978814978762 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8106137929 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8106137929 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8106121737 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8106121737 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8106114726 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8106114726 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0164899688 0.0000000000 0.0000000000 F -2.0164899688 0.0000000000 0.0000000000 F 0.0000000000 2.0164891120 0.0000000000 F 0.0000000000 -2.0164891120 0.0000000000 F 0.0000000000 0.0000000000 2.0164887410 F 0.0000000000 0.0000000000 -2.0164887410 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.016490 0.000000 F 2 2.016490 4.032980 0.000000 F 1 2.016489 2.851747 2.851747 0.000000 F 2 2.016489 2.851747 2.851747 4.032978 0.000000 F 1 2.016489 2.851747 2.851747 2.851746 2.851746 0.000000 F 2 2.016489 2.851747 2.851747 2.851746 2.851746 4.032977 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.016490 bond distance: F 2 U 2.016490 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1515.978814978762 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1515.978814978762 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8106137929 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8106137929 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8106121737 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8106121737 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8106114726 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8106114726 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0164899688 0.0000000000 0.0000000000 F -2.0164899688 0.0000000000 0.0000000000 F 0.0000000000 2.0164891120 0.0000000000 F 0.0000000000 -2.0164891120 0.0000000000 F 0.0000000000 0.0000000000 2.0164887410 F 0.0000000000 0.0000000000 -2.0164887410 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.016490 0.000000 F 2 2.016490 4.032980 0.000000 F 1 2.016489 2.851747 2.851747 0.000000 F 2 2.016489 2.851747 2.851747 4.032978 0.000000 F 1 2.016489 2.851747 2.851747 2.851746 2.851746 0.000000 F 2 2.016489 2.851747 2.851747 2.851746 2.851746 4.032977 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.016490 bond distance: F 2 U 2.016490 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1515.978814978762 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 29.16 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.43 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 23:30:23 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6470472663314 * Heading : atomic start for UF6 Sun Jun 26 23:29:56 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.66% 39.50% 0.01% 0.00% 5min29.188s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.13 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0198984565630553 number of electrons from numerical integration = 145.9795860799357854 number of electrons from orbital occupations = 146 WARNING: error in the number of electrons = -0.0204139200642146 is larger than 1.0d-3 this can happen when starting from coefficients from a different geometry or it can mean that the quadrature grid is inappropriate time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.40068 37 -0.02697 E_HOMO...E_LUMO, symmetry 2: 265 -0.37076 266 -0.27362 It. 1 -28650.62530033 2.87D+04 0.00D+00 1.64D-01 6min 0.899s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 23:30:54 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.67% 39.50% 0.02% 0.00% 5min28.695s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0178471096611474 number of electrons from numerical integration = 146.0003156069511192 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39397 37 -0.02723 E_HOMO...E_LUMO, symmetry 2: 265 -0.36692 266 -0.28373 >>> Total wall time: 0.00000000s, and total CPU time : 5min55.058s ########## END ITERATION NO. 2 ########## Sun Jun 26 23:31:24 2016 It. 2 -28650.64742452 2.21D-02 -2.08D-02 4.64D-02 5min55.058s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 23:31:24 2016 3 *** Differential density matrix. DCOVLP = 1.0018 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 21.18% 44.02% 0.01% 0.00% 5min13.539s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0562713234262446 number of electrons from numerical integration = 146.0003099762185457 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39539 37 -0.02256 E_HOMO...E_LUMO, symmetry 2: 265 -0.36605 266 -0.27116 >>> Total wall time: 0.00000000s, and total CPU time : 5min39.311s ########## END ITERATION NO. 3 ########## Sun Jun 26 23:31:53 2016 It. 3 -28650.63122853 -1.62D-02 1.89D-01 3.50D-01 DIIS 2 5min39.311s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 23:31:53 2016 4 *** Differential density matrix. DCOVLP = 0.9986 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 21.09% 44.32% 0.01% 0.00% 5min13.805s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0220614348813797 number of electrons from numerical integration = 146.0003139281307085 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39582 37 -0.02302 E_HOMO...E_LUMO, symmetry 2: 265 -0.36645 266 -0.27144 >>> Total wall time: 0.00000000s, and total CPU time : 5min41.335s ########## END ITERATION NO. 4 ########## Sun Jun 26 23:32:21 2016 It. 4 -28650.64772774 1.65D-02 -1.63D-01 8.95D-03 DIIS 3 5min41.335s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 23:32:21 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.43% 47.72% 0.01% 0.00% 5min 0.383s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0223963950301140 number of electrons from numerical integration = 146.0003141888649623 time spent in DFT integration = 13.77 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02291 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27118 >>> Total wall time: 2min 8.000s, and total CPU time : 5min26.046s ########## END ITERATION NO. 5 ########## Sun Jun 26 23:32:49 2016 It. 5 -28650.64773385 6.11D-06 -1.22D-03 4.87D-03 DIIS 4 5min26.046s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 23:32:49 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.35% 48.81% 0.01% 0.00% 4min55.688s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0215309889582613 number of electrons from numerical integration = 146.0003142282179454 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39584 37 -0.02293 E_HOMO...E_LUMO, symmetry 2: 265 -0.36642 266 -0.27121 >>> Total wall time: 0.00000000s, and total CPU time : 5min22.087s ########## END ITERATION NO. 6 ########## Sun Jun 26 23:33:16 2016 It. 6 -28650.64773760 3.75D-06 -2.52D-03 1.88D-04 DIIS 5 5min22.087s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 23:33:16 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.43% 51.27% 0.02% 0.00% 4min39.898s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0217835398788111 number of electrons from numerical integration = 146.0003142394972144 time spent in DFT integration = 13.71 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39583 37 -0.02293 E_HOMO...E_LUMO, symmetry 2: 265 -0.36641 266 -0.27121 >>> Total wall time: 0.00000000s, and total CPU time : 5min 6.249s ########## END ITERATION NO. 7 ########## Sun Jun 26 23:33:42 2016 It. 7 -28650.64773760 1.08D-09 4.82D-05 1.51D-04 DIIS 6 5min 6.249s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 23:33:42 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.76% 51.56% 0.02% 0.00% 4min34.578s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0216800348264314 number of electrons from numerical integration = 146.0003142351455949 time spent in DFT integration = 13.71 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39583 37 -0.02293 E_HOMO...E_LUMO, symmetry 2: 265 -0.36641 266 -0.27121 >>> Total wall time: 0.00000000s, and total CPU time : 4min59.197s ########## END ITERATION NO. 8 ########## Sun Jun 26 23:34:07 2016 It. 8 -28650.64773761 2.75D-09 -2.96D-05 3.93D-05 DIIS 7 4min59.197s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 23:34:07 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.49% 51.84% 0.02% 0.00% 4min31.883s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0216815027362145 number of electrons from numerical integration = 146.0003142351173153 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39583 37 -0.02293 E_HOMO...E_LUMO, symmetry 2: 265 -0.36642 266 -0.27121 >>> Total wall time: 0.00000000s, and total CPU time : 4min57.620s ########## END ITERATION NO. 9 ########## Sun Jun 26 23:34:32 2016 It. 9 -28650.64773761 1.16D-10 1.54D-05 2.93D-05 DIIS 8 4min57.620s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 23:34:32 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 33.05% 51.97% 0.03% 0.00% 4min26.195s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0216922241986595 number of electrons from numerical integration = 146.0003142354684940 time spent in DFT integration = 13.72 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39583 37 -0.02293 E_HOMO...E_LUMO, symmetry 2: 265 -0.36642 266 -0.27121 >>> Total wall time: 2min 8.000s, and total CPU time : 4min52.152s ########## END ITERATION NO. 10 ########## Sun Jun 26 23:34:57 2016 It. 10 -28650.64773761 2.11D-10 6.16D-06 1.21D-06 DIIS 9 4min52.152s LL Sun Jun 26 ########## START ITERATION NO. 11 ########## Sun Jun 26 23:34:57 2016 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.06% 51.03% 0.07% 0.00% 4min 1.438s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0216914157830388 number of electrons from numerical integration = 146.0003142354462398 time spent in DFT integration = 13.72 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min27.254s ########## END ITERATION NO. 11 ########## Sun Jun 26 23:35:19 2016 It. 11 -28650.64773761 3.78D-10 -6.94D-07 9.13D-08 DIIS 9 4min27.254s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.62530033 2.87D+04 0.00D+00 1.64D-01 6min 0.899s LL Sun Jun 26 It. 2 -28650.64742452 2.21D-02 -2.08D-02 4.64D-02 5min55.058s LL Sun Jun 26 It. 3 -28650.63122853 -1.62D-02 1.89D-01 3.50D-01 DIIS 2 5min39.311s LL Sun Jun 26 It. 4 -28650.64772774 1.65D-02 -1.63D-01 8.95D-03 DIIS 3 5min41.335s LL Sun Jun 26 It. 5 -28650.64773385 6.11D-06 -1.22D-03 4.87D-03 DIIS 4 5min26.046s LL Sun Jun 26 It. 6 -28650.64773760 3.75D-06 -2.52D-03 1.88D-04 DIIS 5 5min22.087s LL Sun Jun 26 It. 7 -28650.64773760 1.08D-09 4.82D-05 1.51D-04 DIIS 6 5min 6.249s LL Sun Jun 26 It. 8 -28650.64773761 2.75D-09 -2.96D-05 3.93D-05 DIIS 7 4min59.197s LL Sun Jun 26 It. 9 -28650.64773761 1.16D-10 1.54D-05 2.93D-05 DIIS 8 4min57.620s LL Sun Jun 26 It. 10 -28650.64773761 2.11D-10 6.16D-06 1.21D-06 DIIS 9 4min52.152s LL Sun Jun 26 It. 11 -28650.64773761 3.78D-10 -6.94D-07 9.13D-08 DIIS 9 4min27.254s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 11 iterations. * Average elapsed time per iteration: LL : 23.27272727s TOTAL ENERGY ------------ Electronic energy : -30166.626552586993 Other contributions to the total energy Nuclear repulsion energy : 1515.978814978762 Sum of all contributions to the energy Total energy : -28650.647737608233 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.302451240 ( 2) -792.601705839 ( 2) -200.332301082 ( 2) -134.957191226 ( 4) -128.447698399 ( 2) -128.446679690 ( 4) -51.215018731 ( 2) -27.794699821 ( 4) -26.257979192 ( 2) -26.255100921 ( 4) -24.343342164 ( 2) -24.343335271 ( 4) -11.541273676 ( 2) -3.998462274 ( 4) -3.702732170 ( 2) -3.701422140 ( 4) -1.882299535 ( 2) -1.119907178 ( 4) -1.104392548 ( 2) -0.475861842 ( 4) -0.454383507 ( 4) -0.451976048 ( 2) -0.434252836 ( 2) -0.396896840 ( 2) -0.395832866 ( 4) * Virtual eigenvalues, f = 0.0000 -0.022928800 ( 4) -0.021407159 ( 2) -0.004870541 ( 2) 0.119667353 ( 4) 0.128362473 ( 2) 0.129558744 ( 4) 0.131533179 ( 2) 0.260388040 ( 4) 0.470520398 ( 2) 0.576373827 ( 4) 0.602650688 ( 2) 0.602976957 ( 4) 0.655429845 ( 4) 0.658191401 ( 2) 0.802329555 ( 4) 0.815483697 ( 2) 0.823104793 ( 4) 0.835807176 ( 2) 0.969418675 ( 4) 0.983364363 ( 2) 1.027358178 ( 2) 1.027526558 ( 4) 1.248787611 ( 4) 1.315594321 ( 2) 1.653984062 ( 2) 1.797880467 ( 4) 2.828441111 ( 4) 2.831011163 ( 2) 2.925186971 ( 2) 2.926595513 ( 4) 2.972217899 ( 2) 3.178129977 ( 4) 3.289879685 ( 4) 3.299146157 ( 2) 3.299927557 ( 4) 3.308592368 ( 2) 3.308797911 ( 4) 3.352303230 ( 2) 3.412478271 ( 4) 3.453518426 ( 2) 3.453599469 ( 4) 3.563244033 ( 2) 3.655932790 ( 4) 3.657711220 ( 2) 3.720306164 ( 4) 3.776048170 ( 2) 3.823116020 ( 2) 3.901060539 ( 2) 3.901061999 ( 2) 4.095230203 ( 2) 4.095445914 ( 4) 4.663004792 ( 2) 4.663006850 ( 2) 5.855987057 ( 4) 6.149565015 ( 2) 7.841344103 ( 2) 10.825316504 ( 4) 10.831654453 ( 2) 10.911314609 ( 2) 10.917265963 ( 4) 11.048656966 ( 2) 11.332045393 ( 4) 12.942304238 ( 4) 13.355330874 ( 2) 13.572682690 ( 4) 27.028799527 ( 4) 27.298561486 ( 2) 36.890618118 ( 2) 38.852974403 ( 4) 40.110561500 ( 2) 40.254801724 ( 4) 41.338173196 ( 4) 41.370978241 ( 2) 41.386757547 ( 2) 41.422030976 ( 4) 41.524816624 ( 2) 41.732062881 ( 4) 105.316502722 ( 4) 108.583880250 ( 2) 108.584352601 ( 4) 109.005146184 ( 4) 109.122528690 ( 2) 141.207543489 ( 2) 190.763361214 ( 2) 190.771910218 ( 4) 191.266727479 ( 2) 191.297926401 ( 4) 191.357219838 ( 2) 191.461360007 ( 4) 263.921626372 ( 4) 271.778627398 ( 2) 271.860759461 ( 4) 395.496033021 ( 4) 395.693487515 ( 2) 451.062488916 ( 2) 624.936809992 ( 4) 643.844084891 ( 2) 643.907801039 ( 4) 1245.171346946 ( 2) 1429.704991271 ( 4) 1442.374982724 ( 4) 1442.540216898 ( 2) 1477.140102121 ( 2) 1477.188684378 ( 4) 3053.246781626 ( 2) 3214.899324836 ( 4) 3339.932385507 ( 2) 3339.966748396 ( 4) 5588.571607703 ( 4) 5588.690723608 ( 2) 6722.627917979 ( 2) 7187.976425255 ( 4) 7531.159062703 ( 2) 7531.180627580 ( 4) 13398.541647977 ( 2) 16236.818455120 ( 4) 17223.634860914 ( 6) 23503.365810503 ( 4) 23503.421678820 ( 2) 24635.926650995 ( 2) 39128.981749628 ( 4) 42422.074440329 ( 6) 42755.383931705 ( 2) 71494.864619254 ( 2) 117124.997996088 ( 2) 190541.633030699 ( 2) 311475.447752548 ( 2) 518823.463453336 ( 2) 898377.952655904 ( 2) 1699492.861595944 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.464382969 ( 2) -625.090069708 ( 4) -187.488312516 ( 2) -155.370649946 ( 4) -45.419707283 ( 2) -37.045366636 ( 4) -24.343338458 ( 6) -14.101514951 ( 2) -14.098773431 ( 4) -13.704786771 ( 2) -13.702299104 ( 4) -13.700768186 ( 2) -9.290568456 ( 2) -7.303610435 ( 4) -1.274545157 ( 2) -1.157896325 ( 4) -1.044832358 ( 2) -0.832047116 ( 4) -0.442286005 ( 2) -0.441229535 ( 4) -0.425181530 ( 4) -0.425046741 ( 2) -0.404451500 ( 2) -0.366415538 ( 4) * Virtual eigenvalues, f = 0.0000 -0.271210995 ( 2) -0.239736943 ( 4) -0.232964592 ( 2) -0.190756843 ( 4) -0.187020696 ( 2) 0.016552321 ( 2) 0.018407386 ( 4) 0.143960482 ( 2) 0.150674385 ( 4) 0.159308154 ( 2) 0.179397663 ( 4) 0.179461417 ( 2) 0.199362554 ( 2) 0.208348470 ( 4) 0.381075940 ( 2) 0.438141125 ( 2) 0.438482361 ( 4) 0.460509812 ( 2) 0.481648369 ( 4) 0.649033506 ( 2) 0.657751965 ( 4) 0.772560375 ( 4) 0.772804713 ( 2) 0.806728391 ( 2) 0.811094675 ( 4) 0.915081180 ( 2) 0.921329830 ( 2) 0.923964532 ( 4) 0.961665975 ( 2) 0.991234504 ( 4) 1.205708419 ( 2) 1.289627453 ( 4) 1.473129074 ( 2) 1.566323906 ( 4) 2.767549387 ( 4) 2.769121821 ( 2) 2.828806379 ( 2) 2.838366750 ( 4) 2.939259409 ( 2) 3.048576689 ( 4) 3.048979291 ( 2) 3.086071174 ( 2) 3.091101207 ( 4) 3.143442006 ( 4) 3.150200940 ( 2) 3.352244672 ( 4) 3.400363118 ( 2) 3.400496173 ( 4) 3.439904046 ( 2) 3.652686466 ( 4) 3.653615005 ( 2) 3.681198698 ( 2) 3.682176014 ( 4) 3.934012437 ( 2) 4.016363607 ( 4) 5.930282444 ( 2) 5.946833594 ( 4) 6.020395907 ( 2) 7.284212523 ( 4) 10.323210870 ( 2) 10.358688368 ( 4) 10.466007741 ( 2) 10.491104943 ( 4) 10.504458790 ( 2) 10.924110967 ( 4) 10.930951268 ( 2) 10.932720580 ( 2) 10.934641467 ( 4) 11.162370416 ( 4) 11.163517580 ( 2) 25.125878047 ( 2) 27.137559347 ( 4) 27.137594075 ( 2) 30.167412075 ( 4) 32.875192861 ( 2) 32.919243324 ( 4) 33.278558964 ( 2) 33.311953805 ( 4) 33.345281591 ( 2) 41.389509386 ( 4) 41.402676694 ( 2) 41.434771722 ( 4) 41.442434539 ( 2) 41.565834494 ( 2) 41.586907746 ( 4) 89.374779036 ( 2) 92.510463118 ( 2) 92.541347865 ( 4) 93.594973100 ( 2) 93.617179712 ( 4) 93.643492617 ( 2) 104.844691896 ( 4) 108.989852764 ( 4) 108.989860240 ( 2) 190.764270794 ( 4) 190.805497496 ( 2) 191.310743128 ( 4) 191.317358546 ( 2) 191.355518324 ( 2) 191.403400286 ( 4) 246.074134420 ( 2) 246.095762994 ( 4) 249.259202939 ( 2) 249.274472188 ( 4) 249.291826183 ( 2) 274.017161747 ( 2) 316.385364217 ( 4) 395.580482079 ( 6) 662.994132020 ( 2) 663.007964947 ( 4) 673.918042749 ( 2) 673.927712633 ( 4) 673.938912990 ( 2) 757.136840929 ( 2) 865.156955715 ( 4) 1442.446007006 ( 6) 1918.686624343 ( 2) 1986.749864661 ( 2) 1986.756884358 ( 4) 2039.942332425 ( 2) 2039.947154232 ( 4) 2039.952914338 ( 2) 2179.349714409 ( 4) 4483.640784111 ( 2) 5089.181503257 ( 4) 5588.623048642 ( 6) 9730.005955229 ( 2) 11078.309099749 ( 4) 19819.344680584 ( 2) 22669.824735367 ( 4) 23503.389957297 ( 6) 38524.180155017 ( 2) 44278.220303974 ( 4) 72926.084428389 ( 2) 84203.496271530 ( 4) 137309.795540911 ( 2) 159111.188444538 ( 4) 262869.947372953 ( 2) 304712.312204883 ( 4) 526740.173276052 ( 2) 604653.471698943 ( 4) 1158295.997279774 ( 2) 1289864.182718333 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27121099 au (symmetry E1u) - E(HOMO) : -0.36641553 au (symmetry E1u) ------------------------------------------ gap : 0.09520454 au * INFO: E(LUMO) - E(HOMO) small or negative. Trust radius increased due to good ratio. Updated trust radius 0.50000 WARNING>>>> Due to limitations of the accuracy of the numerical gradients WARNING>>>> thresholds for convergence of geometry optimization has been reset New thresholds: Gradient norm 0.00010000 Step norm 0.00010000 Energy change 0.00010000 Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8113208996434835 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8106121736766854 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8106114725506521 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1515.885061272716 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8113208996 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8113208996 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8106121737 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8106121737 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8106114726 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8106114726 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0168641536 0.0000000000 0.0000000000 F -2.0168641536 0.0000000000 0.0000000000 F 0.0000000000 2.0164891120 0.0000000000 F 0.0000000000 -2.0164891120 0.0000000000 F 0.0000000000 0.0000000000 2.0164887410 F 0.0000000000 0.0000000000 -2.0164887410 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.016864 0.000000 F 2 2.016864 4.033728 0.000000 F 1 2.016489 2.852011 2.852011 0.000000 F 2 2.016489 2.852011 2.852011 4.032978 0.000000 F 1 2.016489 2.852011 2.852011 2.851746 2.851746 0.000000 F 2 2.016489 2.852011 2.852011 2.851746 2.851746 4.032977 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.016864 bond distance: F 2 U 2.016864 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1515.885061272716 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1515.885061272716 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8113208996 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8113208996 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8106121737 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8106121737 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8106114726 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8106114726 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0168641536 0.0000000000 0.0000000000 F -2.0168641536 0.0000000000 0.0000000000 F 0.0000000000 2.0164891120 0.0000000000 F 0.0000000000 -2.0164891120 0.0000000000 F 0.0000000000 0.0000000000 2.0164887410 F 0.0000000000 0.0000000000 -2.0164887410 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.016864 0.000000 F 2 2.016864 4.033728 0.000000 F 1 2.016489 2.852011 2.852011 0.000000 F 2 2.016489 2.852011 2.852011 4.032978 0.000000 F 1 2.016489 2.852011 2.852011 2.851746 2.851746 0.000000 F 2 2.016489 2.852011 2.852011 2.851746 2.851746 4.032977 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.016864 bond distance: F 2 U 2.016864 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1515.885061272716 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.27 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.07 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.45 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 23:35:26 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477376078547 * Heading : atomic start for UF6 Sun Jun 26 23:34:57 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.68% 39.50% 0.01% 0.00% 5min29.102s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213632843915548 number of electrons from numerical integration = 146.0000835336286400 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39589 37 -0.02305 E_HOMO...E_LUMO, symmetry 2: 265 -0.36649 266 -0.27129 It. 1 -28650.64749193 2.87D+04 0.00D+00 2.37D-03 6min 0.479s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 23:35:57 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.67% 39.51% 0.01% 0.00% 5min28.648s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213559875679721 number of electrons from numerical integration = 146.0003136831683719 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39574 37 -0.02304 E_HOMO...E_LUMO, symmetry 2: 265 -0.36642 266 -0.27138 >>> Total wall time: 0.00000000s, and total CPU time : 5min56.069s ########## END ITERATION NO. 2 ########## Sun Jun 26 23:36:27 2016 It. 2 -28650.64773997 2.48D-04 3.47D-04 9.68D-04 5min56.069s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 23:36:27 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.38% 48.46% 0.01% 0.00% 4min55.703s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0216699423503997 number of electrons from numerical integration = 146.0003136258892766 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02297 E_HOMO...E_LUMO, symmetry 2: 265 -0.36643 266 -0.27121 >>> Total wall time: 0.00000000s, and total CPU time : 5min22.713s ########## END ITERATION NO. 3 ########## Sun Jun 26 23:36:54 2016 It. 3 -28650.64773688 -3.09D-06 1.81D-03 4.57D-03 DIIS 2 5min22.713s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 23:36:54 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.43% 48.84% 0.01% 0.00% 4min55.430s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0212875593621220 number of electrons from numerical integration = 146.0003136801020105 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02299 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 2min 8.000s, and total CPU time : 5min21.401s ########## END ITERATION NO. 4 ########## Sun Jun 26 23:37:21 2016 It. 4 -28650.64773987 2.99D-06 -2.13D-03 1.37D-03 DIIS 3 5min21.401s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 23:37:21 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.68% 50.23% 0.01% 0.00% 4min50.250s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213986069205703 number of electrons from numerical integration = 146.0003136651839100 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02300 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 0.00000000s, and total CPU time : 5min15.900s ########## END ITERATION NO. 5 ########## Sun Jun 26 23:37:48 2016 It. 5 -28650.64774015 2.82D-07 6.14D-04 1.84D-04 DIIS 4 5min15.900s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 23:37:48 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.09% 51.43% 0.02% 0.00% 4min40.633s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213916663625469 number of electrons from numerical integration = 146.0003136679097793 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02300 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 0.00000000s, and total CPU time : 5min 5.565s ########## END ITERATION NO. 6 ########## Sun Jun 26 23:38:14 2016 It. 6 -28650.64774015 5.90D-09 -4.82D-05 4.04D-05 DIIS 5 5min 5.565s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 23:38:14 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.53% 51.96% 0.03% 0.00% 4min28.570s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213879721125068 number of electrons from numerical integration = 146.0003136682896354 time spent in DFT integration = 13.71 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02300 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 0.00000000s, and total CPU time : 4min53.478s ########## END ITERATION NO. 7 ########## Sun Jun 26 23:38:38 2016 It. 7 -28650.64774015 9.82D-11 -1.47D-05 1.80D-06 DIIS 6 4min53.478s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 23:38:38 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 38.42% 51.39% 0.04% 0.00% 4min 7.008s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213894722403438 number of electrons from numerical integration = 146.0003136683153286 time spent in DFT integration = 13.95 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02300 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 0.00000000s, and total CPU time : 4min31.812s ########## END ITERATION NO. 8 ########## Sun Jun 26 23:39:01 2016 It. 8 -28650.64774015 -1.24D-10 1.03D-06 7.54D-07 DIIS 7 4min31.812s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 23:39:01 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 42.34% 49.81% 0.08% 0.00% 3min54.094s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213885269000684 number of electrons from numerical integration = 146.0003136682912270 time spent in DFT integration = 13.73 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02300 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 4min16.000s, and total CPU time : 4min17.877s ########## END ITERATION NO. 9 ########## Sun Jun 26 23:39:23 2016 It. 9 -28650.64774015 1.86D-10 -3.07D-07 3.31D-07 DIIS 8 4min17.877s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 23:39:23 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 46.26% 47.75% 0.11% 0.00% 3min41.000s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213887681088636 number of electrons from numerical integration = 146.0003136683042158 time spent in DFT integration = 13.63 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min 4.824s ########## END ITERATION NO. 10 ########## Sun Jun 26 23:39:44 2016 It. 10 -28650.64774015 -1.06D-10 -1.09D-07 4.62D-08 DIIS 8 4min 4.824s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64749193 2.87D+04 0.00D+00 2.37D-03 6min 0.479s LL Sun Jun 26 It. 2 -28650.64773997 2.48D-04 3.47D-04 9.68D-04 5min56.069s LL Sun Jun 26 It. 3 -28650.64773688 -3.09D-06 1.81D-03 4.57D-03 DIIS 2 5min22.713s LL Sun Jun 26 It. 4 -28650.64773987 2.99D-06 -2.13D-03 1.37D-03 DIIS 3 5min21.401s LL Sun Jun 26 It. 5 -28650.64774015 2.82D-07 6.14D-04 1.84D-04 DIIS 4 5min15.900s LL Sun Jun 26 It. 6 -28650.64774015 5.90D-09 -4.82D-05 4.04D-05 DIIS 5 5min 5.565s LL Sun Jun 26 It. 7 -28650.64774015 9.82D-11 -1.47D-05 1.80D-06 DIIS 6 4min53.478s LL Sun Jun 26 It. 8 -28650.64774015 -1.24D-10 1.03D-06 7.54D-07 DIIS 7 4min31.812s LL Sun Jun 26 It. 9 -28650.64774015 1.86D-10 -3.07D-07 3.31D-07 DIIS 8 4min17.877s LL Sun Jun 26 It. 10 -28650.64774015 -1.06D-10 -1.09D-07 4.62D-08 DIIS 8 4min 4.824s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 38.40000000s TOTAL ENERGY ------------ Electronic energy : -30166.532801427013 Other contributions to the total energy Nuclear repulsion energy : 1515.885061272716 Sum of all contributions to the energy Total energy : -28650.647740154298 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.302510360 ( 2) -792.601763778 ( 2) -200.332357474 ( 2) -134.957248559 ( 2) -134.957246937 ( 2) -128.447754777 ( 2) -128.446737236 ( 2) -128.446735167 ( 2) -51.215074435 ( 2) -27.794757297 ( 2) -27.794753477 ( 2) -26.258034427 ( 2) -26.255158895 ( 2) -26.255154278 ( 2) -24.343382888 ( 2) -24.343378128 ( 2) -24.343269493 ( 2) -11.541327446 ( 2) -3.998516148 ( 2) -3.998512875 ( 2) -3.702784603 ( 2) -3.701476120 ( 2) -3.701471585 ( 2) -1.882334651 ( 2) -1.119945081 ( 2) -1.119843969 ( 2) -1.104392742 ( 2) -0.475899629 ( 2) -0.475803823 ( 2) -0.454394039 ( 2) -0.454339189 ( 2) -0.451958676 ( 2) -0.434260892 ( 2) -0.396896303 ( 2) -0.395850429 ( 2) -0.395812208 ( 2) * Virtual eigenvalues, f = 0.0000 -0.022998321 ( 2) -0.022975881 ( 2) -0.021417561 ( 2) -0.004928218 ( 2) 0.119650649 ( 2) 0.119656709 ( 2) 0.128345604 ( 2) 0.129553017 ( 2) 0.129564917 ( 2) 0.131533355 ( 2) 0.260207033 ( 2) 0.260355356 ( 2) 0.470518938 ( 2) 0.576359196 ( 2) 0.576361794 ( 2) 0.602640613 ( 2) 0.602962016 ( 2) 0.602972428 ( 2) 0.655424279 ( 2) 0.655453795 ( 2) 0.658201530 ( 2) 0.802323186 ( 2) 0.802328062 ( 2) 0.815474698 ( 2) 0.823102509 ( 2) 0.823142616 ( 2) 0.835866298 ( 2) 0.969345395 ( 2) 0.969380571 ( 2) 0.983305910 ( 2) 1.027261367 ( 2) 1.027409979 ( 2) 1.027471316 ( 2) 1.248655581 ( 2) 1.248779205 ( 2) 1.315520881 ( 2) 1.653844642 ( 2) 1.797588662 ( 2) 1.797857979 ( 2) 2.828415729 ( 2) 2.828427610 ( 2) 2.830990459 ( 2) 2.925148847 ( 2) 2.926554616 ( 2) 2.926560208 ( 2) 2.972232434 ( 2) 3.178040889 ( 2) 3.178105831 ( 2) 3.289815049 ( 2) 3.289849278 ( 2) 3.299117612 ( 2) 3.299879303 ( 2) 3.299915829 ( 2) 3.308534020 ( 2) 3.308736388 ( 2) 3.308743149 ( 2) 3.352309412 ( 2) 3.412478987 ( 2) 3.412650890 ( 2) 3.453477779 ( 2) 3.453557173 ( 2) 3.453558564 ( 2) 3.563062700 ( 2) 3.655825915 ( 2) 3.655855138 ( 2) 3.657641790 ( 2) 3.720261597 ( 2) 3.720274729 ( 2) 3.776155380 ( 2) 3.823059668 ( 2) 3.900922053 ( 2) 3.901427534 ( 2) 4.095005448 ( 2) 4.095180904 ( 2) 4.095366222 ( 2) 4.662236198 ( 2) 4.662944552 ( 2) 5.855708930 ( 2) 5.855949415 ( 2) 6.149484747 ( 2) 7.840959038 ( 2) 10.825282647 ( 2) 10.825294882 ( 2) 10.831626502 ( 2) 10.911269421 ( 2) 10.917217851 ( 2) 10.917223689 ( 2) 11.048640420 ( 2) 11.331791801 ( 2) 11.332000362 ( 2) 12.942204077 ( 2) 12.942244596 ( 2) 13.355260354 ( 2) 13.572515302 ( 2) 13.572629682 ( 2) 27.028580363 ( 2) 27.028757965 ( 2) 27.298448172 ( 2) 36.890305033 ( 2) 38.852877827 ( 2) 38.852916633 ( 2) 40.110494828 ( 2) 40.254681273 ( 2) 40.254746996 ( 2) 41.338135192 ( 2) 41.338160941 ( 2) 41.370953431 ( 2) 41.386719232 ( 2) 41.421986671 ( 2) 41.421997900 ( 2) 41.524802516 ( 2) 41.731893222 ( 2) 41.732017496 ( 2) 105.316422236 ( 2) 105.316445340 ( 2) 108.583813459 ( 2) 108.584299760 ( 2) 108.584324693 ( 2) 109.004886717 ( 2) 109.005100607 ( 2) 109.122421498 ( 2) 141.207264953 ( 2) 190.763335246 ( 2) 190.771865825 ( 2) 190.771891431 ( 2) 191.266709727 ( 2) 191.297881418 ( 2) 191.297915876 ( 2) 191.357201688 ( 2) 191.461265644 ( 2) 191.461314872 ( 2) 263.921546203 ( 2) 263.921569001 ( 2) 271.778562344 ( 2) 271.860674238 ( 2) 271.860703307 ( 2) 395.495877031 ( 2) 395.495989936 ( 2) 395.693391661 ( 2) 451.062238334 ( 2) 624.936734946 ( 2) 624.936752128 ( 2) 643.844021144 ( 2) 643.907722474 ( 2) 643.907744035 ( 2) 1245.171124229 ( 2) 1429.704921029 ( 4) 1442.374856916 ( 4) 1442.540134753 ( 2) 1477.140039348 ( 2) 1477.188610587 ( 4) 3053.246588416 ( 2) 3214.899257275 ( 4) 3339.932323593 ( 2) 3339.966679151 ( 4) 5588.571525589 ( 4) 5588.690662612 ( 2) 6722.627755680 ( 2) 7187.976360700 ( 4) 7531.159001713 ( 2) 7531.180562025 ( 4) 13398.541514231 ( 2) 16236.818393136 ( 4) 17223.634800761 ( 6) 23503.365768452 ( 4) 23503.421646881 ( 2) 24635.926540468 ( 2) 39128.981689334 ( 4) 42422.074380652 ( 6) 42755.383838336 ( 2) 71494.864537814 ( 2) 117124.997922622 ( 2) 190541.632962405 ( 2) 311475.447687550 ( 2) 518823.463390480 ( 2) 898377.952594481 ( 2) 1699492.861535510 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.464441145 ( 2) -625.090127706 ( 4) -187.488369005 ( 2) -155.370707417 ( 2) -155.370705137 ( 2) -45.419762996 ( 2) -37.045424146 ( 2) -37.045420261 ( 2) -24.343381320 ( 4) -24.343270402 ( 2) -14.101570130 ( 2) -14.098831331 ( 2) -14.098826687 ( 2) -13.704841876 ( 2) -13.702355183 ( 2) -13.702353946 ( 2) -13.700823878 ( 2) -9.290622058 ( 2) -7.303664290 ( 2) -7.303662752 ( 2) -1.274540151 ( 2) -1.157935089 ( 2) -1.157805058 ( 2) -1.044867775 ( 2) -0.832094771 ( 2) -0.832084528 ( 2) -0.442277547 ( 2) -0.441228168 ( 2) -0.441211547 ( 2) -0.425196090 ( 2) -0.425157291 ( 2) -0.425029991 ( 2) -0.404461334 ( 2) -0.366444994 ( 2) -0.366442674 ( 2) * Virtual eigenvalues, f = 0.0000 -0.271257605 ( 2) -0.239796153 ( 2) -0.239784828 ( 2) -0.233014713 ( 2) -0.190840002 ( 2) -0.190808439 ( 2) -0.187083935 ( 2) 0.016548925 ( 2) 0.018402163 ( 2) 0.018407126 ( 2) 0.143946291 ( 2) 0.150663590 ( 2) 0.150667176 ( 2) 0.159302479 ( 2) 0.179394219 ( 2) 0.179396346 ( 2) 0.179459093 ( 2) 0.199358457 ( 2) 0.208338101 ( 2) 0.208351801 ( 2) 0.381070616 ( 2) 0.438119065 ( 2) 0.438449650 ( 2) 0.438473169 ( 2) 0.460484304 ( 2) 0.481614052 ( 2) 0.481638303 ( 2) 0.649028977 ( 2) 0.657740669 ( 2) 0.657754099 ( 2) 0.772547601 ( 4) 0.772792585 ( 2) 0.806709045 ( 2) 0.811073953 ( 2) 0.811082512 ( 2) 0.915070165 ( 2) 0.921299449 ( 2) 0.923929326 ( 2) 0.923938721 ( 2) 0.961650394 ( 2) 0.991207178 ( 2) 0.991248858 ( 2) 1.205518557 ( 2) 1.289367951 ( 2) 1.289583393 ( 2) 1.473136278 ( 2) 1.566242610 ( 2) 1.566298582 ( 2) 2.767462523 ( 2) 2.767592534 ( 2) 2.769120305 ( 2) 2.828718773 ( 2) 2.838266394 ( 2) 2.838291150 ( 2) 2.939234236 ( 2) 3.048545462 ( 2) 3.048567975 ( 2) 3.048959832 ( 2) 3.086076381 ( 2) 3.091080254 ( 2) 3.091127647 ( 2) 3.143324861 ( 2) 3.143415198 ( 2) 3.150137365 ( 2) 3.352207790 ( 2) 3.352294259 ( 2) 3.400346781 ( 2) 3.400454273 ( 2) 3.400576000 ( 2) 3.439869169 ( 2) 3.652449633 ( 2) 3.652655405 ( 2) 3.653493598 ( 2) 3.681142322 ( 2) 3.682108164 ( 2) 3.682131867 ( 2) 3.933878687 ( 2) 4.016187653 ( 2) 4.016300601 ( 2) 5.930280089 ( 2) 5.946773686 ( 2) 5.946893870 ( 2) 6.020267538 ( 2) 7.283967286 ( 2) 7.284161124 ( 2) 10.323159514 ( 2) 10.358633233 ( 2) 10.358667942 ( 2) 10.465955771 ( 2) 10.491039548 ( 2) 10.491092716 ( 2) 10.504433631 ( 2) 10.924073188 ( 2) 10.924087808 ( 2) 10.930924971 ( 2) 10.932692748 ( 2) 10.934586865 ( 2) 10.934637206 ( 2) 11.162167257 ( 2) 11.162325643 ( 2) 11.163400416 ( 2) 25.125722689 ( 2) 27.137502719 ( 2) 27.137524034 ( 2) 27.137678806 ( 2) 30.167155333 ( 2) 30.167358116 ( 2) 32.875138151 ( 2) 32.919188658 ( 2) 32.919194470 ( 2) 33.278504278 ( 2) 33.311895682 ( 2) 33.311906591 ( 2) 33.345231306 ( 2) 41.389470475 ( 2) 41.389473889 ( 2) 41.402645370 ( 2) 41.434720672 ( 2) 41.434758323 ( 2) 41.442405892 ( 2) 41.565759218 ( 2) 41.586824341 ( 2) 41.586860015 ( 2) 89.374634100 ( 2) 92.510407131 ( 2) 92.541292398 ( 4) 93.594917239 ( 2) 93.617120675 ( 2) 93.617127393 ( 2) 93.643438731 ( 2) 104.844461870 ( 2) 104.844637190 ( 2) 108.989797604 ( 2) 108.989802407 ( 2) 108.989949867 ( 2) 190.764227168 ( 2) 190.764246409 ( 2) 190.805470858 ( 2) 191.310693124 ( 2) 191.310742431 ( 2) 191.317335769 ( 2) 191.355466682 ( 2) 191.403355630 ( 2) 191.403361400 ( 2) 246.074077855 ( 2) 246.095706995 ( 4) 249.259146496 ( 2) 249.274413242 ( 2) 249.274418621 ( 2) 249.291771079 ( 2) 274.017031139 ( 2) 316.385162598 ( 2) 316.385308650 ( 2) 395.580428684 ( 4) 395.580569732 ( 2) 662.994074844 ( 2) 663.007908304 ( 4) 673.917985652 ( 2) 673.927653948 ( 2) 673.927657466 ( 2) 673.938856923 ( 2) 757.136723960 ( 2) 865.156782173 ( 2) 865.156898885 ( 2) 1442.445955622 ( 6) 1918.686520205 ( 2) 1986.749806673 ( 2) 1986.756826489 ( 4) 2039.942274462 ( 2) 2039.947095528 ( 4) 2039.952857012 ( 2) 2179.349566948 ( 4) 4483.640691900 ( 2) 5089.181379977 ( 4) 5588.623000010 ( 6) 9730.005873686 ( 2) 11078.308998093 ( 4) 19819.344607613 ( 2) 22669.824650834 ( 4) 23503.389912455 ( 6) 38524.180088012 ( 2) 44278.220231004 ( 4) 72926.084365000 ( 2) 84203.496205325 ( 4) 137309.795479471 ( 2) 159111.188381872 ( 4) 262869.947312479 ( 2) 304712.312143914 ( 4) 526740.173216045 ( 2) 604653.471638756 ( 4) 1158295.997220035 ( 2) 1289864.182658546 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27125760 au (symmetry E1u) - E(HOMO) : -0.36644267 au (symmetry E1u) ------------------------------------------ gap : 0.09518507 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8099066860811104 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8106121736766854 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8106114725506521 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1516.072600379700 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8099066861 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8099066861 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8106121737 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8106121737 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8106114726 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8106114726 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0161157840 0.0000000000 0.0000000000 F -2.0161157840 0.0000000000 0.0000000000 F 0.0000000000 2.0164891120 0.0000000000 F 0.0000000000 -2.0164891120 0.0000000000 F 0.0000000000 0.0000000000 2.0164887410 F 0.0000000000 0.0000000000 -2.0164887410 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.016116 0.000000 F 2 2.016116 4.032232 0.000000 F 1 2.016489 2.851482 2.851482 0.000000 F 2 2.016489 2.851482 2.851482 4.032978 0.000000 F 1 2.016489 2.851482 2.851482 2.851746 2.851746 0.000000 F 2 2.016489 2.851482 2.851482 2.851746 2.851746 4.032977 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.016116 bond distance: F 2 U 2.016116 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1516.072600379700 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1516.072600379700 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8099066861 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8099066861 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8106121737 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8106121737 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8106114726 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8106114726 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0161157840 0.0000000000 0.0000000000 F -2.0161157840 0.0000000000 0.0000000000 F 0.0000000000 2.0164891120 0.0000000000 F 0.0000000000 -2.0164891120 0.0000000000 F 0.0000000000 0.0000000000 2.0164887410 F 0.0000000000 0.0000000000 -2.0164887410 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.016116 0.000000 F 2 2.016116 4.032232 0.000000 F 1 2.016489 2.851482 2.851482 0.000000 F 2 2.016489 2.851482 2.851482 4.032978 0.000000 F 1 2.016489 2.851482 2.851482 2.851746 2.851746 0.000000 F 2 2.016489 2.851482 2.851482 2.851746 2.851746 4.032977 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.016116 bond distance: F 2 U 2.016116 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1516.072600379700 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.24 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 28.85 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.20 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 23:39:51 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477401544034 * Heading : atomic start for UF6 Sun Jun 26 23:39:23 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.66% 39.50% 0.01% 0.00% 5min29.977s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0220450749937982 number of electrons from numerical integration = 146.0007747261111888 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39571 37 -0.02281 E_HOMO...E_LUMO, symmetry 2: 265 -0.36627 266 -0.27111 It. 1 -28650.64823196 2.87D+04 0.00D+00 4.74D-03 6min 0.413s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 23:40:22 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.66% 39.51% 0.01% 0.00% 5min28.586s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0220605019825371 number of electrons from numerical integration = 146.0003147585031797 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39572 37 -0.02281 E_HOMO...E_LUMO, symmetry 2: 265 -0.36633 266 -0.27091 >>> Total wall time: 0.00000000s, and total CPU time : 5min56.109s ########## END ITERATION NO. 2 ########## Sun Jun 26 23:40:52 2016 It. 2 -28650.64773408 -4.98D-04 -6.93D-04 1.94D-03 5min56.109s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 23:40:52 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.58% 47.71% 0.01% 0.00% 4min59.125s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0214384563962540 number of electrons from numerical integration = 146.0003148746525312 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02292 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27126 >>> Total wall time: 0.00000000s, and total CPU time : 5min25.829s ########## END ITERATION NO. 3 ########## Sun Jun 26 23:41:19 2016 It. 3 -28650.64772185 -1.22D-05 -3.59D-03 9.09D-03 DIIS 2 5min25.829s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 23:41:19 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.58% 48.13% 0.01% 0.00% 4min58.875s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0221953337972991 number of electrons from numerical integration = 146.0003147649447612 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 2min 8.000s, and total CPU time : 5min25.849s ########## END ITERATION NO. 4 ########## Sun Jun 26 23:41:46 2016 It. 4 -28650.64773367 1.18D-05 4.25D-03 2.73D-03 DIIS 3 5min25.849s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 23:41:46 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.86% 49.49% 0.01% 0.00% 4min53.570s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219739872418359 number of electrons from numerical integration = 146.0003147947241189 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 0.00000000s, and total CPU time : 5min18.945s ########## END ITERATION NO. 5 ########## Sun Jun 26 23:42:13 2016 It. 5 -28650.64773480 1.12D-06 -1.23D-03 3.67D-04 DIIS 4 5min18.945s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 23:42:13 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.03% 50.92% 0.01% 0.00% 4min44.805s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219892705500797 number of electrons from numerical integration = 146.0003147892989261 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 0.00000000s, and total CPU time : 5min10.284s ########## END ITERATION NO. 6 ########## Sun Jun 26 23:42:39 2016 It. 6 -28650.64773482 2.29D-08 9.64D-05 7.91D-05 DIIS 5 5min10.284s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 23:42:39 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.21% 51.81% 0.02% 0.00% 4min33.117s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219956871711702 number of electrons from numerical integration = 146.0003147885187502 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 0.00000000s, and total CPU time : 4min58.415s ########## END ITERATION NO. 7 ########## Sun Jun 26 23:43:05 2016 It. 7 -28650.64773482 1.20D-09 2.87D-05 3.73D-06 DIIS 6 4min58.415s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 23:43:05 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.72% 51.79% 0.04% 0.00% 4min13.617s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219931799570077 number of electrons from numerical integration = 146.0003147884844168 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 0.00000000s, and total CPU time : 4min39.398s ########## END ITERATION NO. 8 ########## Sun Jun 26 23:43:28 2016 It. 8 -28650.64773482 -7.28D-11 -2.09D-06 1.41D-06 DIIS 7 4min39.398s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 23:43:28 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.38% 50.58% 0.06% 0.00% 4min 0.719s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219948921818514 number of electrons from numerical integration = 146.0003147885239798 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 2min 8.000s, and total CPU time : 4min26.116s ########## END ITERATION NO. 9 ########## Sun Jun 26 23:43:51 2016 It. 9 -28650.64773482 6.55D-11 5.34D-07 6.20D-07 DIIS 8 4min26.116s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 23:43:51 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 44.30% 48.80% 0.10% 0.00% 3min48.023s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219943652112988 number of electrons from numerical integration = 146.0003147884987982 time spent in DFT integration = 13.60 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min11.701s ########## END ITERATION NO. 10 ########## Sun Jun 26 23:44:12 2016 It. 10 -28650.64773482 1.38D-10 2.08D-07 9.29D-08 DIIS 8 4min11.701s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64823196 2.87D+04 0.00D+00 4.74D-03 6min 0.413s LL Sun Jun 26 It. 2 -28650.64773408 -4.98D-04 -6.93D-04 1.94D-03 5min56.109s LL Sun Jun 26 It. 3 -28650.64772185 -1.22D-05 -3.59D-03 9.09D-03 DIIS 2 5min25.829s LL Sun Jun 26 It. 4 -28650.64773367 1.18D-05 4.25D-03 2.73D-03 DIIS 3 5min25.849s LL Sun Jun 26 It. 5 -28650.64773480 1.12D-06 -1.23D-03 3.67D-04 DIIS 4 5min18.945s LL Sun Jun 26 It. 6 -28650.64773482 2.29D-08 9.64D-05 7.91D-05 DIIS 5 5min10.284s LL Sun Jun 26 It. 7 -28650.64773482 1.20D-09 2.87D-05 3.73D-06 DIIS 6 4min58.415s LL Sun Jun 26 It. 8 -28650.64773482 -7.28D-11 -2.09D-06 1.41D-06 DIIS 7 4min39.398s LL Sun Jun 26 It. 9 -28650.64773482 6.55D-11 5.34D-07 6.20D-07 DIIS 8 4min26.116s LL Sun Jun 26 It. 10 -28650.64773482 1.38D-10 2.08D-07 9.29D-08 DIIS 8 4min11.701s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30166.720335199891 Other contributions to the total energy Nuclear repulsion energy : 1516.072600379700 Sum of all contributions to the energy Total energy : -28650.647734820192 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.302392119 ( 2) -792.601647893 ( 2) -200.332244679 ( 2) -134.957135496 ( 2) -134.957133881 ( 2) -128.447642011 ( 2) -128.446624190 ( 2) -128.446622131 ( 2) -51.214963011 ( 2) -27.794646128 ( 2) -27.794642325 ( 2) -26.257923941 ( 2) -26.255047523 ( 2) -26.255042927 ( 2) -24.343405117 ( 2) -24.343296930 ( 2) -24.343292364 ( 2) -11.541219883 ( 2) -3.998411636 ( 2) -3.998408377 ( 2) -3.702679717 ( 2) -3.701372651 ( 2) -3.701368133 ( 2) -1.882264432 ( 2) -1.119970331 ( 2) -1.119869237 ( 2) -1.104391854 ( 2) -0.475919487 ( 2) -0.475824020 ( 2) -0.454427705 ( 2) -0.454374119 ( 2) -0.451992435 ( 2) -0.434244614 ( 2) -0.396898523 ( 2) -0.395853156 ( 2) -0.395813982 ( 2) * Virtual eigenvalues, f = 0.0000 -0.022881598 ( 2) -0.022859238 ( 2) -0.021396765 ( 2) -0.004812808 ( 2) 0.119678031 ( 2) 0.119683868 ( 2) 0.128379399 ( 2) 0.129552641 ( 2) 0.129564403 ( 2) 0.131533070 ( 2) 0.260421577 ( 2) 0.260569250 ( 2) 0.470521877 ( 2) 0.576385877 ( 2) 0.576388461 ( 2) 0.602660394 ( 2) 0.602981517 ( 2) 0.602992249 ( 2) 0.655406045 ( 2) 0.655435094 ( 2) 0.658181584 ( 2) 0.802331034 ( 2) 0.802335775 ( 2) 0.815492705 ( 2) 0.823066920 ( 2) 0.823107088 ( 2) 0.835748209 ( 2) 0.969456872 ( 2) 0.969491896 ( 2) 0.983422836 ( 2) 1.027438251 ( 2) 1.027599065 ( 2) 1.027643374 ( 2) 1.248796719 ( 2) 1.248919583 ( 2) 1.315667902 ( 2) 1.654123507 ( 2) 1.797904482 ( 2) 1.798171996 ( 2) 2.828454722 ( 2) 2.828466474 ( 2) 2.831031951 ( 2) 2.925225069 ( 2) 2.926630880 ( 2) 2.926636397 ( 2) 2.972203235 ( 2) 3.178154493 ( 2) 3.178218514 ( 2) 3.289910292 ( 2) 3.289944706 ( 2) 3.299173430 ( 2) 3.299940820 ( 2) 3.299975909 ( 2) 3.308650553 ( 2) 3.308853003 ( 2) 3.308859542 ( 2) 3.352297031 ( 2) 3.412305869 ( 2) 3.412477624 ( 2) 3.453559071 ( 2) 3.453640427 ( 2) 3.453641781 ( 2) 3.563425548 ( 2) 3.656010350 ( 2) 3.656039100 ( 2) 3.657780561 ( 2) 3.720337489 ( 2) 3.720350900 ( 2) 3.775935970 ( 2) 3.823172456 ( 2) 3.900703832 ( 2) 3.901199240 ( 2) 4.095363515 ( 2) 4.095617994 ( 2) 4.095711045 ( 2) 4.663069097 ( 2) 4.663773336 ( 2) 5.856026089 ( 2) 5.856265515 ( 2) 6.149645363 ( 2) 7.841729763 ( 2) 10.825338253 ( 2) 10.825350385 ( 2) 10.831682469 ( 2) 10.911359800 ( 2) 10.917308301 ( 2) 10.917314079 ( 2) 11.048673475 ( 2) 11.332091650 ( 2) 11.332298860 ( 2) 12.942364141 ( 2) 12.942404529 ( 2) 13.355401438 ( 2) 13.572736375 ( 2) 13.572850507 ( 2) 27.028842136 ( 2) 27.029018958 ( 2) 27.298674898 ( 2) 36.890931906 ( 2) 38.853032425 ( 2) 38.853071153 ( 2) 40.110628218 ( 2) 40.254856851 ( 2) 40.254922487 ( 2) 41.338185619 ( 2) 41.338211237 ( 2) 41.371003080 ( 2) 41.386795890 ( 2) 41.422064139 ( 2) 41.422075315 ( 2) 41.524830681 ( 2) 41.732109014 ( 2) 41.732232319 ( 2) 105.316560262 ( 2) 105.316583364 ( 2) 108.583946969 ( 2) 108.584380995 ( 2) 108.584405585 ( 2) 109.005193010 ( 2) 109.005405562 ( 2) 109.122636154 ( 2) 141.207822661 ( 2) 190.763387002 ( 2) 190.771929352 ( 2) 190.771954659 ( 2) 191.266745208 ( 2) 191.297937197 ( 2) 191.297971431 ( 2) 191.357237982 ( 2) 191.461405466 ( 2) 191.461454330 ( 2) 263.921683896 ( 2) 263.921706669 ( 2) 271.778692491 ( 2) 271.860815801 ( 2) 271.860844856 ( 2) 395.496076789 ( 2) 395.496189206 ( 2) 395.693583446 ( 2) 451.062740029 ( 2) 624.936867977 ( 2) 624.936885143 ( 2) 643.844148677 ( 2) 643.907858183 ( 2) 643.907879738 ( 2) 1245.171570107 ( 2) 1429.705049841 ( 4) 1442.375026104 ( 4) 1442.540299108 ( 2) 1477.140164924 ( 2) 1477.188742357 ( 4) 3053.246975214 ( 2) 3214.899383843 ( 4) 3339.932447433 ( 2) 3339.966806993 ( 4) 5588.571650541 ( 4) 5588.690784653 ( 2) 6722.628080597 ( 2) 7187.976484426 ( 4) 7531.159123696 ( 2) 7531.180686490 ( 4) 13398.541781968 ( 2) 16236.818514366 ( 4) 17223.634921070 ( 6) 23503.365833719 ( 4) 23503.421710818 ( 2) 24635.926761709 ( 2) 39128.981809016 ( 4) 42422.074500010 ( 6) 42755.384025199 ( 2) 71494.864700757 ( 2) 117124.998069571 ( 2) 190541.633098953 ( 2) 311475.447817410 ( 2) 518823.463516041 ( 2) 898377.952717285 ( 2) 1699492.861656404 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.464324789 ( 2) -625.090011806 ( 4) -187.488256016 ( 2) -155.370594732 ( 2) -155.370592462 ( 2) -45.419651553 ( 2) -37.045312973 ( 2) -37.045309106 ( 2) -24.343405811 ( 2) -24.343295554 ( 4) -14.101459754 ( 2) -14.098720134 ( 2) -14.098715511 ( 2) -13.704731649 ( 2) -13.702244247 ( 2) -13.702243004 ( 2) -13.700712466 ( 2) -9.290514831 ( 2) -7.303558087 ( 2) -7.303556555 ( 2) -1.274550321 ( 2) -1.157986836 ( 2) -1.157857523 ( 2) -1.044796881 ( 2) -0.832009641 ( 2) -0.831999464 ( 2) -0.442294734 ( 2) -0.441247610 ( 2) -0.441231293 ( 2) -0.425205380 ( 2) -0.425184570 ( 2) -0.425045545 ( 2) -0.404441464 ( 2) -0.366388312 ( 2) -0.366386011 ( 2) * Virtual eigenvalues, f = 0.0000 -0.271164371 ( 2) -0.239688979 ( 2) -0.239677704 ( 2) -0.232914447 ( 2) -0.190705041 ( 2) -0.190673800 ( 2) -0.186957215 ( 2) 0.016555700 ( 2) 0.018407686 ( 2) 0.018412608 ( 2) 0.143974664 ( 2) 0.150681615 ( 2) 0.150685170 ( 2) 0.159313827 ( 2) 0.179398989 ( 2) 0.179401031 ( 2) 0.179463817 ( 2) 0.199366636 ( 2) 0.208345225 ( 2) 0.208358846 ( 2) 0.381081264 ( 2) 0.438161865 ( 2) 0.438492979 ( 2) 0.438515040 ( 2) 0.460535331 ( 2) 0.481658598 ( 2) 0.481682709 ( 2) 0.649037989 ( 2) 0.657749889 ( 2) 0.657763295 ( 2) 0.772572337 ( 4) 0.772816843 ( 2) 0.806747715 ( 2) 0.811106898 ( 2) 0.811115389 ( 2) 0.915092181 ( 2) 0.921360229 ( 2) 0.923990453 ( 2) 0.923999835 ( 2) 0.961681547 ( 2) 0.991220373 ( 2) 0.991261881 ( 2) 1.205897553 ( 2) 1.289672781 ( 2) 1.289887638 ( 2) 1.473121919 ( 2) 1.566349552 ( 2) 1.566405651 ( 2) 2.767486094 ( 2) 2.767636291 ( 2) 2.769144146 ( 2) 2.828893757 ( 2) 2.838443075 ( 2) 2.838467414 ( 2) 2.939284574 ( 2) 3.048585466 ( 2) 3.048607476 ( 2) 3.048999139 ( 2) 3.086065331 ( 2) 3.091075659 ( 2) 3.091122158 ( 2) 3.143469359 ( 2) 3.143557616 ( 2) 3.150265190 ( 2) 3.352195564 ( 2) 3.352281587 ( 2) 3.400317260 ( 2) 3.400479048 ( 2) 3.400538087 ( 2) 3.439938962 ( 2) 3.652718443 ( 2) 3.652877898 ( 2) 3.653781015 ( 2) 3.681254166 ( 2) 3.682220147 ( 2) 3.682244612 ( 2) 3.934146714 ( 2) 4.016427205 ( 2) 4.016540819 ( 2) 5.930283962 ( 2) 5.946774843 ( 2) 5.946893572 ( 2) 6.020523948 ( 2) 7.284265045 ( 2) 7.284457359 ( 2) 10.323262223 ( 2) 10.358709124 ( 2) 10.358743527 ( 2) 10.466059706 ( 2) 10.491117523 ( 2) 10.491170302 ( 2) 10.504484433 ( 2) 10.924133913 ( 2) 10.924148770 ( 2) 10.930977730 ( 2) 10.932748060 ( 2) 10.934646418 ( 2) 10.934696107 ( 2) 11.162416063 ( 2) 11.162552426 ( 2) 11.163655956 ( 2) 25.126033335 ( 2) 27.137464124 ( 2) 27.137616052 ( 2) 27.137640596 ( 2) 30.167467209 ( 2) 30.167668722 ( 2) 32.875247579 ( 2) 32.919292266 ( 2) 32.919298008 ( 2) 33.278613661 ( 2) 33.312001144 ( 2) 33.312011918 ( 2) 33.345331942 ( 2) 41.389544739 ( 2) 41.389548330 ( 2) 41.402708201 ( 2) 41.434785267 ( 2) 41.434822825 ( 2) 41.442463308 ( 2) 41.565909707 ( 2) 41.586955708 ( 2) 41.586991235 ( 2) 89.374923937 ( 2) 92.510519115 ( 2) 92.541402731 ( 4) 93.595028971 ( 2) 93.617232108 ( 2) 93.617238749 ( 2) 93.643546541 ( 2) 104.844747617 ( 2) 104.844921861 ( 2) 108.989761404 ( 2) 108.989907999 ( 2) 108.989912963 ( 2) 190.764295304 ( 2) 190.764314464 ( 2) 190.805524168 ( 2) 191.310743878 ( 2) 191.310793184 ( 2) 191.317381602 ( 2) 191.355570036 ( 2) 191.403439219 ( 2) 191.403444979 ( 2) 246.074190994 ( 2) 246.095818504 ( 4) 249.259259392 ( 2) 249.274525811 ( 2) 249.274531137 ( 2) 249.291881315 ( 2) 274.017292338 ( 2) 316.385420638 ( 2) 316.385565802 ( 2) 395.580395362 ( 2) 395.580535538 ( 4) 662.994189203 ( 2) 663.008021414 ( 4) 673.918099854 ( 2) 673.927767847 ( 2) 673.927771323 ( 2) 673.938969074 ( 2) 757.136957886 ( 2) 865.157013228 ( 2) 865.157129231 ( 2) 1442.445924766 ( 6) 1918.686728473 ( 2) 1986.749922654 ( 2) 1986.756941690 ( 4) 2039.942390392 ( 2) 2039.947211197 ( 4) 2039.952971676 ( 2) 2179.349772792 ( 4) 4483.640876320 ( 2) 5089.181562125 ( 4) 5588.622971597 ( 6) 9730.006036769 ( 2) 11078.309158852 ( 4) 19819.344753551 ( 2) 22669.824794639 ( 4) 23503.389887250 ( 6) 38524.180222019 ( 2) 44278.220363396 ( 4) 72926.084491778 ( 2) 84203.496331090 ( 4) 137309.795602351 ( 2) 159111.188504207 ( 4) 262869.947433433 ( 2) 304712.312264621 ( 4) 526740.173336087 ( 2) 604653.471758695 ( 4) 1158295.997339541 ( 2) 1289864.182777992 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27116437 au (symmetry E1u) - E(HOMO) : -0.36638601 au (symmetry E1u) ------------------------------------------ gap : 0.09522164 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8106137928622967 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8113192804578717 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8106114725506521 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1515.885061203713 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8106137929 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8106137929 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8113192805 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8113192805 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8106114726 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8106114726 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0164899688 0.0000000000 0.0000000000 F -2.0164899688 0.0000000000 0.0000000000 F 0.0000000000 2.0168632968 0.0000000000 F 0.0000000000 -2.0168632968 0.0000000000 F 0.0000000000 0.0000000000 2.0164887410 F 0.0000000000 0.0000000000 -2.0164887410 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.016490 0.000000 F 2 2.016490 4.032980 0.000000 F 1 2.016863 2.852011 2.852011 0.000000 F 2 2.016863 2.852011 2.852011 4.033727 0.000000 F 1 2.016489 2.851747 2.851747 2.852011 2.852011 0.000000 F 2 2.016489 2.851747 2.851747 2.852011 2.852011 4.032977 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.016490 bond distance: F 2 U 2.016490 bond distance: F 1 U 2.016863 bond distance: F 2 U 2.016863 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1515.885061203713 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1515.885061203713 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8106137929 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8106137929 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8113192805 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8113192805 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8106114726 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8106114726 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0164899688 0.0000000000 0.0000000000 F -2.0164899688 0.0000000000 0.0000000000 F 0.0000000000 2.0168632968 0.0000000000 F 0.0000000000 -2.0168632968 0.0000000000 F 0.0000000000 0.0000000000 2.0164887410 F 0.0000000000 0.0000000000 -2.0164887410 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.016490 0.000000 F 2 2.016490 4.032980 0.000000 F 1 2.016863 2.852011 2.852011 0.000000 F 2 2.016863 2.852011 2.852011 4.033727 0.000000 F 1 2.016489 2.851747 2.851747 2.852011 2.852011 0.000000 F 2 2.016489 2.851747 2.851747 2.852011 2.852011 4.032977 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.016490 bond distance: F 2 U 2.016490 bond distance: F 1 U 2.016863 bond distance: F 2 U 2.016863 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1515.885061203713 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.25 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.76 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 40.80 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 23:44:19 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477348200533 * Heading : atomic start for UF6 Sun Jun 26 23:43:51 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.67% 39.51% 0.01% 0.00% 5min29.172s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213380727518597 number of electrons from numerical integration = 145.9998535818481855 time spent in DFT integration = 13.58 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39592 37 -0.02310 E_HOMO...E_LUMO, symmetry 2: 265 -0.36653 266 -0.27132 It. 1 -28650.64724364 2.87D+04 0.00D+00 3.86D-03 5min59.575s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 23:44:49 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.67% 39.51% 0.01% 0.00% 5min28.797s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213227463885914 number of electrons from numerical integration = 146.0003136981563614 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39572 37 -0.02309 E_HOMO...E_LUMO, symmetry 2: 265 -0.36643 266 -0.27151 >>> Total wall time: 0.00000000s, and total CPU time : 5min54.345s ########## END ITERATION NO. 2 ########## Sun Jun 26 23:45:19 2016 It. 2 -28650.64773987 4.96D-04 -4.09D-04 1.27D-03 5min54.345s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 23:45:19 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.82% 48.09% 0.01% 0.00% 4min57.781s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219529681751283 number of electrons from numerical integration = 146.0003135830590679 time spent in DFT integration = 13.54 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02297 E_HOMO...E_LUMO, symmetry 2: 265 -0.36642 266 -0.27121 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.099s ########## END ITERATION NO. 3 ########## Sun Jun 26 23:45:47 2016 It. 3 -28650.64773236 -7.51D-06 3.62D-03 7.31D-03 DIIS 2 5min24.099s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 23:45:47 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.88% 48.42% 0.01% 0.00% 4min57.672s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213049327975341 number of electrons from numerical integration = 146.0003136749932366 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02299 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 2min 8.000s, and total CPU time : 5min23.148s ########## END ITERATION NO. 4 ########## Sun Jun 26 23:46:14 2016 It. 4 -28650.64773981 7.44D-06 -3.61D-03 1.45D-03 DIIS 3 5min23.148s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 23:46:14 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.70% 50.11% 0.01% 0.00% 4min50.086s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0214005101870498 number of electrons from numerical integration = 146.0003136632859935 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02300 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 0.00000000s, and total CPU time : 5min15.201s ########## END ITERATION NO. 5 ########## Sun Jun 26 23:46:41 2016 It. 5 -28650.64774015 3.43D-07 5.21D-04 2.00D-04 DIIS 4 5min15.201s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 23:46:41 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.55% 51.61% 0.01% 0.00% 4min42.742s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213945390048593 number of electrons from numerical integration = 146.0003136676384088 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02300 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 0.00000000s, and total CPU time : 5min 7.717s ########## END ITERATION NO. 6 ########## Sun Jun 26 23:47:07 2016 It. 6 -28650.64774015 5.44D-09 -5.11D-05 6.19D-05 DIIS 5 5min 7.717s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 23:47:07 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.78% 51.76% 0.02% 0.00% 4min31.344s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213871998995501 number of electrons from numerical integration = 146.0003136683033063 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02300 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 0.00000000s, and total CPU time : 4min55.894s ########## END ITERATION NO. 7 ########## Sun Jun 26 23:47:32 2016 It. 7 -28650.64774015 5.46D-10 -2.92D-05 3.67D-06 DIIS 6 4min55.894s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 23:47:32 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.84% 51.75% 0.04% 0.00% 4min12.727s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213899701121818 number of electrons from numerical integration = 146.0003136683766058 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02300 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 0.00000000s, and total CPU time : 4min36.598s ########## END ITERATION NO. 8 ########## Sun Jun 26 23:47:55 2016 It. 8 -28650.64774015 1.02D-10 1.72D-06 1.46D-06 DIIS 7 4min36.598s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 23:47:55 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 39.28% 51.05% 0.06% 0.00% 4min 4.086s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213885982101374 number of electrons from numerical integration = 146.0003136683345701 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02300 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 2min 8.000s, and total CPU time : 4min28.953s ########## END ITERATION NO. 9 ########## Sun Jun 26 23:48:18 2016 It. 9 -28650.64774015 -1.49D-10 -5.96D-07 1.06D-06 DIIS 8 4min28.953s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 23:48:18 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.58% 50.62% 0.06% 0.00% 3min59.438s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213884975569272 number of electrons from numerical integration = 146.0003136683349680 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02300 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 0.00000000s, and total CPU time : 4min23.158s ########## END ITERATION NO. 10 ########## Sun Jun 26 23:48:40 2016 It. 10 -28650.64774015 2.40D-10 3.28D-07 4.71D-07 DIIS 9 4min23.158s LL Sun Jun 26 ########## START ITERATION NO. 11 ########## Sun Jun 26 23:48:40 2016 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.98% 49.09% 0.09% 0.00% 3min48.273s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213887733085585 number of electrons from numerical integration = 146.0003136683478431 time spent in DFT integration = 13.84 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min12.447s ########## END ITERATION NO. 11 ########## Sun Jun 26 23:49:01 2016 It. 11 -28650.64774015 -1.96D-10 1.09D-07 4.82D-08 DIIS 9 4min12.447s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64724364 2.87D+04 0.00D+00 3.86D-03 5min59.575s LL Sun Jun 26 It. 2 -28650.64773987 4.96D-04 -4.09D-04 1.27D-03 5min54.345s LL Sun Jun 26 It. 3 -28650.64773236 -7.51D-06 3.62D-03 7.31D-03 DIIS 2 5min24.099s LL Sun Jun 26 It. 4 -28650.64773981 7.44D-06 -3.61D-03 1.45D-03 DIIS 3 5min23.148s LL Sun Jun 26 It. 5 -28650.64774015 3.43D-07 5.21D-04 2.00D-04 DIIS 4 5min15.201s LL Sun Jun 26 It. 6 -28650.64774015 5.44D-09 -5.11D-05 6.19D-05 DIIS 5 5min 7.717s LL Sun Jun 26 It. 7 -28650.64774015 5.46D-10 -2.92D-05 3.67D-06 DIIS 6 4min55.894s LL Sun Jun 26 It. 8 -28650.64774015 1.02D-10 1.72D-06 1.46D-06 DIIS 7 4min36.598s LL Sun Jun 26 It. 9 -28650.64774015 -1.49D-10 -5.96D-07 1.06D-06 DIIS 8 4min28.953s LL Sun Jun 26 It. 10 -28650.64774015 2.40D-10 3.28D-07 4.71D-07 DIIS 9 4min23.158s LL Sun Jun 26 It. 11 -28650.64774015 -1.96D-10 1.09D-07 4.82D-08 DIIS 9 4min12.447s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 11 iterations. * Average elapsed time per iteration: LL : 23.27272727s TOTAL ENERGY ------------ Electronic energy : -30166.532801358011 Other contributions to the total energy Nuclear repulsion energy : 1515.885061203713 Sum of all contributions to the energy Total energy : -28650.647740154298 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.302510355 ( 2) -792.601763774 ( 2) -200.332357470 ( 2) -134.957248552 ( 2) -134.957246936 ( 2) -128.447754772 ( 2) -128.446737228 ( 2) -128.446735167 ( 2) -51.215074431 ( 2) -27.794757287 ( 2) -27.794753480 ( 2) -26.258034423 ( 2) -26.255158883 ( 2) -26.255154282 ( 2) -24.343382768 ( 2) -24.343377996 ( 2) -24.343269744 ( 2) -11.541327442 ( 2) -3.998516139 ( 2) -3.998512877 ( 2) -3.702784600 ( 2) -3.701476109 ( 2) -3.701471590 ( 2) -1.882334649 ( 2) -1.119944908 ( 2) -1.119844140 ( 2) -1.104392743 ( 2) -0.475899465 ( 2) -0.475803986 ( 2) -0.454393942 ( 2) -0.454339281 ( 2) -0.451958679 ( 2) -0.434260892 ( 2) -0.396896298 ( 2) -0.395850367 ( 2) -0.395812274 ( 2) * Virtual eigenvalues, f = 0.0000 -0.022998282 ( 2) -0.022975918 ( 2) -0.021417561 ( 2) -0.004928217 ( 2) 0.119650660 ( 2) 0.119656699 ( 2) 0.128345604 ( 2) 0.129553038 ( 2) 0.129564897 ( 2) 0.131533355 ( 2) 0.260207288 ( 2) 0.260355103 ( 2) 0.470518939 ( 2) 0.576359200 ( 2) 0.576361790 ( 2) 0.602640614 ( 2) 0.602962033 ( 2) 0.602972410 ( 2) 0.655424331 ( 2) 0.655453745 ( 2) 0.658201529 ( 2) 0.802323195 ( 2) 0.802328054 ( 2) 0.815474699 ( 2) 0.823102579 ( 2) 0.823142549 ( 2) 0.835866298 ( 2) 0.969345456 ( 2) 0.969380512 ( 2) 0.983305911 ( 2) 1.027261412 ( 2) 1.027410072 ( 2) 1.027471179 ( 2) 1.248655793 ( 2) 1.248778995 ( 2) 1.315520883 ( 2) 1.653844643 ( 2) 1.797589125 ( 2) 1.797857524 ( 2) 2.828415750 ( 2) 2.828427590 ( 2) 2.830990459 ( 2) 2.925148848 ( 2) 2.926554626 ( 2) 2.926560199 ( 2) 2.972232435 ( 2) 3.178041001 ( 2) 3.178105721 ( 2) 3.289815109 ( 2) 3.289849221 ( 2) 3.299117618 ( 2) 3.299879366 ( 2) 3.299915765 ( 2) 3.308534023 ( 2) 3.308736401 ( 2) 3.308743139 ( 2) 3.352309412 ( 2) 3.412479283 ( 2) 3.412650598 ( 2) 3.453477780 ( 2) 3.453557176 ( 2) 3.453558563 ( 2) 3.563062701 ( 2) 3.655825966 ( 2) 3.655855089 ( 2) 3.657641790 ( 2) 3.720261622 ( 2) 3.720274710 ( 2) 3.776155400 ( 2) 3.823059670 ( 2) 3.900922915 ( 2) 3.901426652 ( 2) 4.095005638 ( 2) 4.095181163 ( 2) 4.095365774 ( 2) 4.662237413 ( 2) 4.662943342 ( 2) 5.855709341 ( 2) 5.855949004 ( 2) 6.149484748 ( 2) 7.840959037 ( 2) 10.825282668 ( 2) 10.825294861 ( 2) 10.831626502 ( 2) 10.911269422 ( 2) 10.917217862 ( 2) 10.917223679 ( 2) 11.048640420 ( 2) 11.331792160 ( 2) 11.332000006 ( 2) 12.942204149 ( 2) 12.942244529 ( 2) 13.355260356 ( 2) 13.572515501 ( 2) 13.572629490 ( 2) 27.028580667 ( 2) 27.028757660 ( 2) 27.298448172 ( 2) 36.890305032 ( 2) 38.852877897 ( 2) 38.852916570 ( 2) 40.110494831 ( 2) 40.254681389 ( 2) 40.254746887 ( 2) 41.338135236 ( 2) 41.338160898 ( 2) 41.370953431 ( 2) 41.386719232 ( 2) 41.421986690 ( 2) 41.421997882 ( 2) 41.524802517 ( 2) 41.731893437 ( 2) 41.732017284 ( 2) 105.316422278 ( 2) 105.316445304 ( 2) 108.583813462 ( 2) 108.584299804 ( 2) 108.584324653 ( 2) 109.004887084 ( 2) 109.005100241 ( 2) 109.122421498 ( 2) 141.207264955 ( 2) 190.763335247 ( 2) 190.771865868 ( 2) 190.771891388 ( 2) 191.266709727 ( 2) 191.297881477 ( 2) 191.297915818 ( 2) 191.357201688 ( 2) 191.461265730 ( 2) 191.461314788 ( 2) 263.921546243 ( 2) 263.921568964 ( 2) 271.778562344 ( 2) 271.860674290 ( 2) 271.860703260 ( 2) 395.495877226 ( 2) 395.495989743 ( 2) 395.693391661 ( 2) 451.062238354 ( 2) 624.936734977 ( 2) 624.936752101 ( 2) 643.844021143 ( 2) 643.907722514 ( 2) 643.907744001 ( 2) 1245.171124258 ( 2) 1429.704921052 ( 4) 1442.374857060 ( 4) 1442.540134753 ( 2) 1477.140039350 ( 2) 1477.188610618 ( 4) 3053.246588436 ( 2) 3214.899257294 ( 4) 3339.932323597 ( 2) 3339.966679173 ( 4) 5588.571525658 ( 4) 5588.690662612 ( 2) 6722.627755677 ( 2) 7187.976360713 ( 4) 7531.159001717 ( 2) 7531.180562040 ( 4) 13398.541514219 ( 2) 16236.818393144 ( 4) 17223.634800765 ( 6) 23503.365768484 ( 4) 23503.421646881 ( 2) 24635.926540458 ( 2) 39128.981689340 ( 4) 42422.074380655 ( 6) 42755.383838337 ( 2) 71494.864537820 ( 2) 117124.997922644 ( 2) 190541.632962464 ( 2) 311475.447687653 ( 2) 518823.463390576 ( 2) 898377.952594615 ( 2) 1699492.861535621 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.464441140 ( 2) -625.090127702 ( 4) -187.488369001 ( 2) -155.370707408 ( 2) -155.370705137 ( 2) -45.419762992 ( 2) -37.045424135 ( 2) -37.045420264 ( 2) -24.343381309 ( 4) -24.343270653 ( 2) -14.101570126 ( 2) -14.098831319 ( 2) -14.098826691 ( 2) -13.704841872 ( 2) -13.702355177 ( 2) -13.702353944 ( 2) -13.700823874 ( 2) -9.290622055 ( 2) -7.303664284 ( 2) -7.303662751 ( 2) -1.274540149 ( 2) -1.157934866 ( 2) -1.157805280 ( 2) -1.044867774 ( 2) -0.832094752 ( 2) -0.832084544 ( 2) -0.442277546 ( 2) -0.441228138 ( 2) -0.441211574 ( 2) -0.425195988 ( 2) -0.425157344 ( 2) -0.425030041 ( 2) -0.404461334 ( 2) -0.366444989 ( 2) -0.366442678 ( 2) * Virtual eigenvalues, f = 0.0000 -0.271257602 ( 2) -0.239796131 ( 2) -0.239784845 ( 2) -0.233014710 ( 2) -0.190839945 ( 2) -0.190808491 ( 2) -0.187083933 ( 2) 0.016548926 ( 2) 0.018402172 ( 2) 0.018407118 ( 2) 0.143946291 ( 2) 0.150663597 ( 2) 0.150667170 ( 2) 0.159302479 ( 2) 0.179394223 ( 2) 0.179396343 ( 2) 0.179459093 ( 2) 0.199358457 ( 2) 0.208338124 ( 2) 0.208351777 ( 2) 0.381070616 ( 2) 0.438119070 ( 2) 0.438449689 ( 2) 0.438473126 ( 2) 0.460484304 ( 2) 0.481614094 ( 2) 0.481638262 ( 2) 0.649028978 ( 2) 0.657740692 ( 2) 0.657754076 ( 2) 0.772547603 ( 4) 0.772792585 ( 2) 0.806709045 ( 2) 0.811073968 ( 2) 0.811082497 ( 2) 0.915070165 ( 2) 0.921299450 ( 2) 0.923929343 ( 2) 0.923938705 ( 2) 0.961650395 ( 2) 0.991207250 ( 2) 0.991248788 ( 2) 1.205518560 ( 2) 1.289368318 ( 2) 1.289583024 ( 2) 1.473136279 ( 2) 1.566242707 ( 2) 1.566298487 ( 2) 2.767462765 ( 2) 2.767592370 ( 2) 2.769120231 ( 2) 2.828718775 ( 2) 2.838266437 ( 2) 2.838291107 ( 2) 2.939234238 ( 2) 3.048545502 ( 2) 3.048567938 ( 2) 3.048959832 ( 2) 3.086076384 ( 2) 3.091080335 ( 2) 3.091127565 ( 2) 3.143325019 ( 2) 3.143415045 ( 2) 3.150137363 ( 2) 3.352207938 ( 2) 3.352294111 ( 2) 3.400346907 ( 2) 3.400454441 ( 2) 3.400575706 ( 2) 3.439869169 ( 2) 3.652450085 ( 2) 3.652655089 ( 2) 3.653493465 ( 2) 3.681142325 ( 2) 3.682108203 ( 2) 3.682131827 ( 2) 3.933878686 ( 2) 4.016187845 ( 2) 4.016300408 ( 2) 5.930280094 ( 2) 5.946773891 ( 2) 5.946893663 ( 2) 6.020267539 ( 2) 7.283967620 ( 2) 7.284160795 ( 2) 10.323159517 ( 2) 10.358633295 ( 2) 10.358667885 ( 2) 10.465955774 ( 2) 10.491039641 ( 2) 10.491092628 ( 2) 10.504433632 ( 2) 10.924073213 ( 2) 10.924087784 ( 2) 10.930924971 ( 2) 10.932692750 ( 2) 10.934586951 ( 2) 10.934637120 ( 2) 11.162167578 ( 2) 11.162325389 ( 2) 11.163400351 ( 2) 25.125722693 ( 2) 27.137502901 ( 2) 27.137524216 ( 2) 27.137678442 ( 2) 30.167155683 ( 2) 30.167357773 ( 2) 32.875138155 ( 2) 32.919188672 ( 2) 32.919194463 ( 2) 33.278504282 ( 2) 33.311895704 ( 2) 33.311906576 ( 2) 33.345231309 ( 2) 41.389470480 ( 2) 41.389473885 ( 2) 41.402645370 ( 2) 41.434720737 ( 2) 41.434758260 ( 2) 41.442405892 ( 2) 41.565759219 ( 2) 41.586824403 ( 2) 41.586859953 ( 2) 89.374634102 ( 2) 92.510407135 ( 2) 92.541292403 ( 4) 93.594917243 ( 2) 93.617120691 ( 2) 93.617127386 ( 2) 93.643438735 ( 2) 104.844462171 ( 2) 104.844636892 ( 2) 108.989797764 ( 2) 108.989802588 ( 2) 108.989949528 ( 2) 190.764227201 ( 2) 190.764246377 ( 2) 190.805470859 ( 2) 191.310693209 ( 2) 191.310742348 ( 2) 191.317335768 ( 2) 191.355466682 ( 2) 191.403355640 ( 2) 191.403361391 ( 2) 246.074077859 ( 2) 246.095707000 ( 4) 249.259146501 ( 2) 249.274413255 ( 2) 249.274418615 ( 2) 249.291771083 ( 2) 274.017031138 ( 2) 316.385162848 ( 2) 316.385308400 ( 2) 395.580428700 ( 4) 395.580569412 ( 2) 662.994074848 ( 2) 663.007908308 ( 4) 673.917985657 ( 2) 673.927653958 ( 2) 673.927657464 ( 2) 673.938856928 ( 2) 757.136723965 ( 2) 865.156782379 ( 2) 865.156898691 ( 2) 1442.445955658 ( 6) 1918.686520212 ( 2) 1986.749806677 ( 2) 1986.756826495 ( 4) 2039.942274467 ( 2) 2039.947095535 ( 4) 2039.952857017 ( 2) 2179.349567109 ( 4) 4483.640691906 ( 2) 5089.181380094 ( 4) 5588.623000023 ( 6) 9730.005873690 ( 2) 11078.308998170 ( 4) 19819.344607616 ( 2) 22669.824650881 ( 4) 23503.389912467 ( 6) 38524.180088015 ( 2) 44278.220231030 ( 4) 72926.084365003 ( 2) 84203.496205339 ( 4) 137309.795479476 ( 2) 159111.188381880 ( 4) 262869.947312480 ( 2) 304712.312143921 ( 4) 526740.173216045 ( 2) 604653.471638755 ( 4) 1158295.997220053 ( 2) 1289864.182658562 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27125760 au (symmetry E1u) - E(HOMO) : -0.36644268 au (symmetry E1u) ------------------------------------------ gap : 0.09518508 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8106137928622967 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8099050668954986 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8106114725506521 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1516.072600448741 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8106137929 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8106137929 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8099050669 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8099050669 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8106114726 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8106114726 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0164899688 0.0000000000 0.0000000000 F -2.0164899688 0.0000000000 0.0000000000 F 0.0000000000 2.0161149272 0.0000000000 F 0.0000000000 -2.0161149272 0.0000000000 F 0.0000000000 0.0000000000 2.0164887410 F 0.0000000000 0.0000000000 -2.0164887410 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.016490 0.000000 F 2 2.016490 4.032980 0.000000 F 1 2.016115 2.851482 2.851482 0.000000 F 2 2.016115 2.851482 2.851482 4.032230 0.000000 F 1 2.016489 2.851747 2.851747 2.851481 2.851481 0.000000 F 2 2.016489 2.851747 2.851747 2.851481 2.851481 4.032977 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.016490 bond distance: F 2 U 2.016490 bond distance: F 1 U 2.016115 bond distance: F 2 U 2.016115 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1516.072600448741 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1516.072600448741 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8106137929 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8106137929 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8099050669 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8099050669 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8106114726 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8106114726 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0164899688 0.0000000000 0.0000000000 F -2.0164899688 0.0000000000 0.0000000000 F 0.0000000000 2.0161149272 0.0000000000 F 0.0000000000 -2.0161149272 0.0000000000 F 0.0000000000 0.0000000000 2.0164887410 F 0.0000000000 0.0000000000 -2.0164887410 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.016490 0.000000 F 2 2.016490 4.032980 0.000000 F 1 2.016115 2.851482 2.851482 0.000000 F 2 2.016115 2.851482 2.851482 4.032230 0.000000 F 1 2.016489 2.851747 2.851747 2.851481 2.851481 0.000000 F 2 2.016489 2.851747 2.851747 2.851481 2.851481 4.032977 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.016490 bond distance: F 2 U 2.016490 bond distance: F 1 U 2.016115 bond distance: F 2 U 2.016115 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1516.072600448741 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 28.83 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.04 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 23:49:08 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477401544944 * Heading : atomic start for UF6 Sun Jun 26 23:48:40 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.66% 39.50% 0.01% 0.00% 5min29.461s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.13 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0220450806629060 number of electrons from numerical integration = 146.0007747258805750 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39571 37 -0.02281 E_HOMO...E_LUMO, symmetry 2: 265 -0.36627 266 -0.27111 It. 1 -28650.64823196 2.87D+04 0.00D+00 4.74D-03 6min 0.555s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 23:49:39 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.66% 39.51% 0.01% 0.00% 5min28.500s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0220604921888707 number of electrons from numerical integration = 146.0003147584769181 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39572 37 -0.02281 E_HOMO...E_LUMO, symmetry 2: 265 -0.36633 266 -0.27091 >>> Total wall time: 0.00000000s, and total CPU time : 5min54.142s ########## END ITERATION NO. 2 ########## Sun Jun 26 23:50:09 2016 It. 2 -28650.64773408 -4.98D-04 -6.93D-04 1.94D-03 5min54.142s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 23:50:09 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.58% 47.71% 0.01% 0.00% 4min59.008s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0214384922979889 number of electrons from numerical integration = 146.0003148746254169 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02292 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27126 >>> Total wall time: 2min 8.000s, and total CPU time : 5min24.142s ########## END ITERATION NO. 3 ########## Sun Jun 26 23:50:36 2016 It. 3 -28650.64772185 -1.22D-05 -3.59D-03 9.09D-03 DIIS 2 5min24.142s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 23:50:36 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.58% 48.13% 0.01% 0.00% 4min58.867s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0221953407168485 number of electrons from numerical integration = 146.0003147649183575 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.500s ########## END ITERATION NO. 4 ########## Sun Jun 26 23:51:04 2016 It. 4 -28650.64773367 1.18D-05 4.25D-03 2.73D-03 DIIS 3 5min24.500s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 23:51:04 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.86% 49.49% 0.01% 0.00% 4min53.656s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219739906955283 number of electrons from numerical integration = 146.0003147946978004 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 0.00000000s, and total CPU time : 5min19.780s ########## END ITERATION NO. 5 ########## Sun Jun 26 23:51:31 2016 It. 5 -28650.64773480 1.12D-06 -1.23D-03 3.67D-04 DIIS 4 5min19.780s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 23:51:31 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.03% 50.92% 0.01% 0.00% 4min45.164s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219892696942452 number of electrons from numerical integration = 146.0003147892711866 time spent in DFT integration = 13.58 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 0.00000000s, and total CPU time : 5min11.026s ########## END ITERATION NO. 6 ########## Sun Jun 26 23:51:57 2016 It. 6 -28650.64773482 2.31D-08 9.64D-05 7.91D-05 DIIS 5 5min11.026s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 23:51:57 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.21% 51.81% 0.02% 0.00% 4min33.531s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219956885471220 number of electrons from numerical integration = 146.0003147884917212 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 0.00000000s, and total CPU time : 4min59.011s ########## END ITERATION NO. 7 ########## Sun Jun 26 23:52:22 2016 It. 7 -28650.64773482 1.05D-09 2.87D-05 3.73D-06 DIIS 6 4min59.011s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 23:52:22 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.72% 51.79% 0.04% 0.00% 4min13.617s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219931799867936 number of electrons from numerical integration = 146.0003147884580699 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 2min 8.000s, and total CPU time : 4min39.562s ########## END ITERATION NO. 8 ########## Sun Jun 26 23:52:46 2016 It. 8 -28650.64773482 5.46D-11 -2.09D-06 1.41D-06 DIIS 7 4min39.562s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 23:52:46 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.37% 50.59% 0.06% 0.00% 4min 1.148s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219948927882569 number of electrons from numerical integration = 146.0003147884989971 time spent in DFT integration = 13.77 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 0.00000000s, and total CPU time : 4min26.286s ########## END ITERATION NO. 9 ########## Sun Jun 26 23:53:08 2016 It. 9 -28650.64773482 7.28D-12 5.35D-07 6.20D-07 DIIS 8 4min26.286s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 23:53:08 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 44.32% 48.78% 0.10% 0.00% 3min47.867s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219943660496256 number of electrons from numerical integration = 146.0003147884731050 time spent in DFT integration = 13.67 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min11.133s ########## END ITERATION NO. 10 ########## Sun Jun 26 23:53:29 2016 It. 10 -28650.64773482 2.80D-10 1.88D-07 9.55D-08 DIIS 8 4min11.133s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64823196 2.87D+04 0.00D+00 4.74D-03 6min 0.555s LL Sun Jun 26 It. 2 -28650.64773408 -4.98D-04 -6.93D-04 1.94D-03 5min54.142s LL Sun Jun 26 It. 3 -28650.64772185 -1.22D-05 -3.59D-03 9.09D-03 DIIS 2 5min24.142s LL Sun Jun 26 It. 4 -28650.64773367 1.18D-05 4.25D-03 2.73D-03 DIIS 3 5min24.500s LL Sun Jun 26 It. 5 -28650.64773480 1.12D-06 -1.23D-03 3.67D-04 DIIS 4 5min19.780s LL Sun Jun 26 It. 6 -28650.64773482 2.31D-08 9.64D-05 7.91D-05 DIIS 5 5min11.026s LL Sun Jun 26 It. 7 -28650.64773482 1.05D-09 2.87D-05 3.73D-06 DIIS 6 4min59.011s LL Sun Jun 26 It. 8 -28650.64773482 5.46D-11 -2.09D-06 1.41D-06 DIIS 7 4min39.562s LL Sun Jun 26 It. 9 -28650.64773482 7.28D-12 5.35D-07 6.20D-07 DIIS 8 4min26.286s LL Sun Jun 26 It. 10 -28650.64773482 2.80D-10 1.88D-07 9.55D-08 DIIS 8 4min11.133s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30166.720335268543 Other contributions to the total energy Nuclear repulsion energy : 1516.072600448741 Sum of all contributions to the energy Total energy : -28650.647734819802 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.302392119 ( 2) -792.601647893 ( 2) -200.332244678 ( 2) -134.957135498 ( 2) -134.957133878 ( 2) -128.447642011 ( 2) -128.446624193 ( 2) -128.446622127 ( 2) -51.214963011 ( 2) -27.794646134 ( 2) -27.794642318 ( 2) -26.257923940 ( 2) -26.255047530 ( 2) -26.255042919 ( 2) -24.343405370 ( 2) -24.343296810 ( 2) -24.343292231 ( 2) -11.541219883 ( 2) -3.998411641 ( 2) -3.998408371 ( 2) -3.702679717 ( 2) -3.701372659 ( 2) -3.701368125 ( 2) -1.882264432 ( 2) -1.119970507 ( 2) -1.119869063 ( 2) -1.104391852 ( 2) -0.475919652 ( 2) -0.475823856 ( 2) -0.454427799 ( 2) -0.454374030 ( 2) -0.451992432 ( 2) -0.434244614 ( 2) -0.396898527 ( 2) -0.395853222 ( 2) -0.395813912 ( 2) * Virtual eigenvalues, f = 0.0000 -0.022881636 ( 2) -0.022859199 ( 2) -0.021396765 ( 2) -0.004812807 ( 2) 0.119678021 ( 2) 0.119683877 ( 2) 0.128379399 ( 2) 0.129552621 ( 2) 0.129564423 ( 2) 0.131533070 ( 2) 0.260421323 ( 2) 0.260569505 ( 2) 0.470521877 ( 2) 0.576385873 ( 2) 0.576388466 ( 2) 0.602660393 ( 2) 0.602981499 ( 2) 0.602992268 ( 2) 0.655405995 ( 2) 0.655435143 ( 2) 0.658181585 ( 2) 0.802331026 ( 2) 0.802335783 ( 2) 0.815492705 ( 2) 0.823066850 ( 2) 0.823107157 ( 2) 0.835748210 ( 2) 0.969456811 ( 2) 0.969491956 ( 2) 0.983422836 ( 2) 1.027438183 ( 2) 1.027599041 ( 2) 1.027643467 ( 2) 1.248796507 ( 2) 1.248919795 ( 2) 1.315667902 ( 2) 1.654123507 ( 2) 1.797904021 ( 2) 1.798172457 ( 2) 2.828454702 ( 2) 2.828466495 ( 2) 2.831031951 ( 2) 2.925225069 ( 2) 2.926630871 ( 2) 2.926636406 ( 2) 2.972203234 ( 2) 3.178154382 ( 2) 3.178218623 ( 2) 3.289910233 ( 2) 3.289944766 ( 2) 3.299173426 ( 2) 3.299940763 ( 2) 3.299975971 ( 2) 3.308650552 ( 2) 3.308852993 ( 2) 3.308859554 ( 2) 3.352297031 ( 2) 3.412305571 ( 2) 3.412477919 ( 2) 3.453559071 ( 2) 3.453640425 ( 2) 3.453641783 ( 2) 3.563425549 ( 2) 3.656010300 ( 2) 3.656039149 ( 2) 3.657780561 ( 2) 3.720337464 ( 2) 3.720350923 ( 2) 3.775935951 ( 2) 3.823172456 ( 2) 3.900702996 ( 2) 3.901200101 ( 2) 4.095363153 ( 2) 4.095618096 ( 2) 4.095711304 ( 2) 4.663067883 ( 2) 4.663774550 ( 2) 5.856025677 ( 2) 5.856265928 ( 2) 6.149645364 ( 2) 7.841729765 ( 2) 10.825338232 ( 2) 10.825350405 ( 2) 10.831682469 ( 2) 10.911359800 ( 2) 10.917308291 ( 2) 10.917314089 ( 2) 11.048673474 ( 2) 11.332091292 ( 2) 11.332299217 ( 2) 12.942364072 ( 2) 12.942404600 ( 2) 13.355401438 ( 2) 13.572736178 ( 2) 13.572850704 ( 2) 27.028841831 ( 2) 27.029019263 ( 2) 27.298674899 ( 2) 36.890931907 ( 2) 38.853032358 ( 2) 38.853071220 ( 2) 40.110628218 ( 2) 40.254856737 ( 2) 40.254922601 ( 2) 41.338185574 ( 2) 41.338211281 ( 2) 41.371003080 ( 2) 41.386795890 ( 2) 41.422064120 ( 2) 41.422075334 ( 2) 41.524830680 ( 2) 41.732108801 ( 2) 41.732232531 ( 2) 105.316560222 ( 2) 105.316583403 ( 2) 108.583946968 ( 2) 108.584380953 ( 2) 108.584405628 ( 2) 109.005192643 ( 2) 109.005405928 ( 2) 109.122636155 ( 2) 141.207822657 ( 2) 190.763387001 ( 2) 190.771929309 ( 2) 190.771954703 ( 2) 191.266745208 ( 2) 191.297937138 ( 2) 191.297971490 ( 2) 191.357237982 ( 2) 191.461405381 ( 2) 191.461454414 ( 2) 263.921683857 ( 2) 263.921706708 ( 2) 271.778692490 ( 2) 271.860815751 ( 2) 271.860844906 ( 2) 395.496076596 ( 2) 395.496189400 ( 2) 395.693583446 ( 2) 451.062740029 ( 2) 624.936867947 ( 2) 624.936885173 ( 2) 643.844148677 ( 2) 643.907858146 ( 2) 643.907879776 ( 2) 1245.171570107 ( 2) 1429.705049821 ( 4) 1442.375025962 ( 4) 1442.540299108 ( 2) 1477.140164924 ( 2) 1477.188742330 ( 4) 3053.246975216 ( 2) 3214.899383828 ( 4) 3339.932447434 ( 2) 3339.966806975 ( 4) 5588.571650473 ( 4) 5588.690784654 ( 2) 6722.628080600 ( 2) 7187.976484418 ( 4) 7531.159123697 ( 2) 7531.180686479 ( 4) 13398.541781982 ( 2) 16236.818514362 ( 4) 17223.634921070 ( 6) 23503.365833687 ( 4) 23503.421710818 ( 2) 24635.926761729 ( 2) 39128.981809014 ( 4) 42422.074500011 ( 6) 42755.384025209 ( 2) 71494.864700774 ( 2) 117124.998069599 ( 2) 190541.633098963 ( 2) 311475.447817372 ( 2) 518823.463515918 ( 2) 898377.952717107 ( 2) 1699492.861656288 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.464324788 ( 2) -625.090011806 ( 4) -187.488256016 ( 2) -155.370594735 ( 2) -155.370592458 ( 2) -45.419651553 ( 2) -37.045312979 ( 2) -37.045309099 ( 2) -24.343406064 ( 2) -24.343295548 ( 4) -14.101459754 ( 2) -14.098720141 ( 2) -14.098715502 ( 2) -13.704731648 ( 2) -13.702244249 ( 2) -13.702243002 ( 2) -13.700712465 ( 2) -9.290514831 ( 2) -7.303558089 ( 2) -7.303556552 ( 2) -1.274550321 ( 2) -1.157987059 ( 2) -1.157857300 ( 2) -1.044796881 ( 2) -0.832009659 ( 2) -0.831999447 ( 2) -0.442294735 ( 2) -0.441247639 ( 2) -0.441231266 ( 2) -0.425205432 ( 2) -0.425184582 ( 2) -0.425045479 ( 2) -0.404441463 ( 2) -0.366388316 ( 2) -0.366386007 ( 2) * Virtual eigenvalues, f = 0.0000 -0.271164370 ( 2) -0.239688998 ( 2) -0.239677684 ( 2) -0.232914446 ( 2) -0.190705095 ( 2) -0.190673746 ( 2) -0.186957214 ( 2) 0.016555700 ( 2) 0.018407678 ( 2) 0.018412617 ( 2) 0.143974664 ( 2) 0.150681609 ( 2) 0.150685176 ( 2) 0.159313827 ( 2) 0.179398985 ( 2) 0.179401034 ( 2) 0.179463817 ( 2) 0.199366636 ( 2) 0.208345201 ( 2) 0.208358869 ( 2) 0.381081264 ( 2) 0.438161860 ( 2) 0.438492945 ( 2) 0.438515079 ( 2) 0.460535331 ( 2) 0.481658557 ( 2) 0.481682750 ( 2) 0.649037989 ( 2) 0.657749866 ( 2) 0.657763318 ( 2) 0.772572335 ( 4) 0.772816843 ( 2) 0.806747715 ( 2) 0.811106883 ( 2) 0.811115404 ( 2) 0.915092181 ( 2) 0.921360230 ( 2) 0.923990437 ( 2) 0.923999851 ( 2) 0.961681546 ( 2) 0.991220302 ( 2) 0.991261953 ( 2) 1.205897550 ( 2) 1.289672412 ( 2) 1.289888010 ( 2) 1.473121919 ( 2) 1.566349456 ( 2) 1.566405749 ( 2) 2.767485786 ( 2) 2.767636532 ( 2) 2.769144213 ( 2) 2.828893756 ( 2) 2.838443034 ( 2) 2.838467457 ( 2) 2.939284574 ( 2) 3.048585427 ( 2) 3.048607513 ( 2) 3.048999140 ( 2) 3.086065328 ( 2) 3.091075581 ( 2) 3.091122238 ( 2) 3.143469205 ( 2) 3.143557765 ( 2) 3.150265193 ( 2) 3.352195416 ( 2) 3.352281735 ( 2) 3.400317016 ( 2) 3.400479123 ( 2) 3.400538256 ( 2) 3.439938962 ( 2) 3.652718126 ( 2) 3.652878044 ( 2) 3.653781184 ( 2) 3.681254163 ( 2) 3.682220105 ( 2) 3.682244656 ( 2) 3.934146715 ( 2) 4.016427011 ( 2) 4.016541017 ( 2) 5.930283959 ( 2) 5.946774641 ( 2) 5.946893777 ( 2) 6.020523947 ( 2) 7.284264713 ( 2) 7.284457690 ( 2) 10.323262223 ( 2) 10.358709065 ( 2) 10.358743586 ( 2) 10.466059706 ( 2) 10.491117432 ( 2) 10.491170393 ( 2) 10.504484435 ( 2) 10.924133886 ( 2) 10.924148795 ( 2) 10.930977730 ( 2) 10.932748059 ( 2) 10.934646333 ( 2) 10.934696193 ( 2) 11.162415808 ( 2) 11.162552602 ( 2) 11.163656035 ( 2) 25.126033335 ( 2) 27.137463757 ( 2) 27.137616235 ( 2) 27.137640779 ( 2) 30.167466862 ( 2) 30.167669069 ( 2) 32.875247579 ( 2) 32.919292256 ( 2) 32.919298018 ( 2) 33.278613661 ( 2) 33.312001126 ( 2) 33.312011937 ( 2) 33.345331943 ( 2) 41.389544733 ( 2) 41.389548336 ( 2) 41.402708201 ( 2) 41.434785202 ( 2) 41.434822890 ( 2) 41.442463309 ( 2) 41.565909707 ( 2) 41.586955647 ( 2) 41.586991296 ( 2) 89.374923937 ( 2) 92.510519115 ( 2) 92.541402731 ( 4) 93.595028972 ( 2) 93.617232097 ( 2) 93.617238760 ( 2) 93.643546541 ( 2) 104.844747316 ( 2) 104.844922161 ( 2) 108.989761062 ( 2) 108.989908160 ( 2) 108.989913144 ( 2) 190.764295271 ( 2) 190.764314497 ( 2) 190.805524168 ( 2) 191.310743792 ( 2) 191.310793269 ( 2) 191.317381603 ( 2) 191.355570036 ( 2) 191.403439209 ( 2) 191.403444989 ( 2) 246.074190994 ( 2) 246.095818503 ( 4) 249.259259392 ( 2) 249.274525802 ( 2) 249.274531146 ( 2) 249.291881315 ( 2) 274.017292338 ( 2) 316.385420388 ( 2) 316.385566053 ( 2) 395.580395040 ( 2) 395.580535550 ( 4) 662.994189203 ( 2) 663.008021415 ( 4) 673.918099854 ( 2) 673.927767841 ( 2) 673.927771330 ( 2) 673.938969075 ( 2) 757.136957887 ( 2) 865.157013029 ( 2) 865.157129432 ( 2) 1442.445924459 ( 6) 1918.686728474 ( 2) 1986.749922654 ( 2) 1986.756941690 ( 4) 2039.942390393 ( 2) 2039.947211194 ( 4) 2039.952971676 ( 2) 2179.349772640 ( 4) 4483.640876320 ( 2) 5089.181562015 ( 4) 5588.622971308 ( 6) 9730.006036770 ( 2) 11078.309158780 ( 4) 19819.344753552 ( 2) 22669.824794596 ( 4) 23503.389886986 ( 6) 38524.180222019 ( 2) 44278.220363374 ( 4) 72926.084491777 ( 2) 84203.496331078 ( 4) 137309.795602349 ( 2) 159111.188504202 ( 4) 262869.947433432 ( 2) 304712.312264615 ( 4) 526740.173336072 ( 2) 604653.471758686 ( 4) 1158295.997339505 ( 2) 1289864.182777973 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27116437 au (symmetry E1u) - E(HOMO) : -0.36638601 au (symmetry E1u) ------------------------------------------ gap : 0.09522164 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8106137928622967 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8106121736766849 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8113185793318385 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1515.885061173834 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8106137929 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8106137929 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8106121737 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8106121737 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8113185793 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8113185793 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0164899688 0.0000000000 0.0000000000 F -2.0164899688 0.0000000000 0.0000000000 F 0.0000000000 2.0164891120 0.0000000000 F 0.0000000000 -2.0164891120 0.0000000000 F 0.0000000000 0.0000000000 2.0168629258 F 0.0000000000 0.0000000000 -2.0168629258 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.016490 0.000000 F 2 2.016490 4.032980 0.000000 F 1 2.016489 2.851747 2.851747 0.000000 F 2 2.016489 2.851747 2.851747 4.032978 0.000000 F 1 2.016863 2.852011 2.852011 2.852011 2.852011 0.000000 F 2 2.016863 2.852011 2.852011 2.852011 2.852011 4.033726 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.016490 bond distance: F 2 U 2.016490 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 bond distance: F 1 U 2.016863 bond distance: F 2 U 2.016863 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1515.885061173834 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1515.885061173834 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8106137929 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8106137929 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8106121737 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8106121737 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8113185793 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8113185793 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0164899688 0.0000000000 0.0000000000 F -2.0164899688 0.0000000000 0.0000000000 F 0.0000000000 2.0164891120 0.0000000000 F 0.0000000000 -2.0164891120 0.0000000000 F 0.0000000000 0.0000000000 2.0168629258 F 0.0000000000 0.0000000000 -2.0168629258 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.016490 0.000000 F 2 2.016490 4.032980 0.000000 F 1 2.016489 2.851747 2.851747 0.000000 F 2 2.016489 2.851747 2.851747 4.032978 0.000000 F 1 2.016863 2.852011 2.852011 2.852011 2.852011 0.000000 F 2 2.016863 2.852011 2.852011 2.852011 2.852011 4.033726 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.016490 bond distance: F 2 U 2.016490 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 bond distance: F 1 U 2.016863 bond distance: F 2 U 2.016863 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1515.885061173834 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.26 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.79 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 23:53:36 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477348195222 * Heading : atomic start for UF6 Sun Jun 26 23:53:08 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.67% 39.51% 0.01% 0.00% 5min28.992s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213380732236601 number of electrons from numerical integration = 145.9998535820074892 time spent in DFT integration = 13.55 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39592 37 -0.02310 E_HOMO...E_LUMO, symmetry 2: 265 -0.36653 266 -0.27132 It. 1 -28650.64724364 2.87D+04 0.00D+00 3.86D-03 6min 0.571s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 23:54:07 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.67% 39.51% 0.01% 0.00% 5min27.719s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213227446485007 number of electrons from numerical integration = 146.0003136981677585 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39572 37 -0.02309 E_HOMO...E_LUMO, symmetry 2: 265 -0.36643 266 -0.27151 >>> Total wall time: 0.00000000s, and total CPU time : 5min54.000s ########## END ITERATION NO. 2 ########## Sun Jun 26 23:54:37 2016 It. 2 -28650.64773987 4.96D-04 -4.09D-04 1.27D-03 5min54.000s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 23:54:37 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.82% 48.09% 0.01% 0.00% 4min58.320s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219529728432235 number of electrons from numerical integration = 146.0003135830673955 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02297 E_HOMO...E_LUMO, symmetry 2: 265 -0.36642 266 -0.27121 >>> Total wall time: 2min 8.000s, and total CPU time : 5min24.709s ########## END ITERATION NO. 3 ########## Sun Jun 26 23:55:04 2016 It. 3 -28650.64773236 -7.51D-06 3.62D-03 7.31D-03 DIIS 2 5min24.709s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 23:55:04 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.88% 48.42% 0.01% 0.00% 4min57.500s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213049452015639 number of electrons from numerical integration = 146.0003136750024453 time spent in DFT integration = 13.74 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02299 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 0.00000000s, and total CPU time : 5min23.272s ########## END ITERATION NO. 4 ########## Sun Jun 26 23:55:31 2016 It. 4 -28650.64773981 7.44D-06 -3.61D-03 1.45D-03 DIIS 3 5min23.272s LL Sun Jun 26 ########## START ITERATION NO. 5 ########## Sun Jun 26 23:55:31 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.70% 50.11% 0.01% 0.00% 4min49.797s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0214005102124020 number of electrons from numerical integration = 146.0003136632979022 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02300 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 0.00000000s, and total CPU time : 5min15.245s ########## END ITERATION NO. 5 ########## Sun Jun 26 23:55:58 2016 It. 5 -28650.64774015 3.43D-07 5.21D-04 2.00D-04 DIIS 4 5min15.245s LL Sun Jun 26 ########## START ITERATION NO. 6 ########## Sun Jun 26 23:55:58 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.54% 51.61% 0.01% 0.00% 4min42.641s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213945385883108 number of electrons from numerical integration = 146.0003136676495217 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02300 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 0.00000000s, and total CPU time : 5min 8.088s ########## END ITERATION NO. 6 ########## Sun Jun 26 23:56:24 2016 It. 6 -28650.64774015 5.25D-09 -5.11D-05 6.19D-05 DIIS 5 5min 8.088s LL Sun Jun 26 ########## START ITERATION NO. 7 ########## Sun Jun 26 23:56:24 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.78% 51.76% 0.02% 0.00% 4min30.984s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213871996369335 number of electrons from numerical integration = 146.0003136683151865 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02300 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 0.00000000s, and total CPU time : 4min56.045s ########## END ITERATION NO. 7 ########## Sun Jun 26 23:56:49 2016 It. 7 -28650.64774015 8.08D-10 -2.92D-05 3.67D-06 DIIS 6 4min56.045s LL Sun Jun 26 ########## START ITERATION NO. 8 ########## Sun Jun 26 23:56:49 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.84% 51.75% 0.04% 0.00% 4min12.617s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213899697545230 number of electrons from numerical integration = 146.0003136683867524 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02300 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 2min 8.000s, and total CPU time : 4min36.879s ########## END ITERATION NO. 8 ########## Sun Jun 26 23:57:12 2016 It. 8 -28650.64774015 -7.28D-11 1.72D-06 1.46D-06 DIIS 7 4min36.879s LL Sun Jun 26 ########## START ITERATION NO. 9 ########## Sun Jun 26 23:57:12 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 39.27% 51.05% 0.06% 0.00% 4min 3.672s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213885981178237 number of electrons from numerical integration = 146.0003136683453988 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02300 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 0.00000000s, and total CPU time : 4min29.454s ########## END ITERATION NO. 9 ########## Sun Jun 26 23:57:35 2016 It. 9 -28650.64774015 -8.37D-11 -5.96D-07 1.06D-06 DIIS 8 4min29.454s LL Sun Jun 26 ########## START ITERATION NO. 10 ########## Sun Jun 26 23:57:35 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.57% 50.62% 0.06% 0.00% 3min59.109s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213884971831249 number of electrons from numerical integration = 146.0003136683466494 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02300 E_HOMO...E_LUMO, symmetry 2: 265 -0.36644 266 -0.27126 >>> Total wall time: 0.00000000s, and total CPU time : 4min24.062s ########## END ITERATION NO. 10 ########## Sun Jun 26 23:57:57 2016 It. 10 -28650.64774015 1.71D-10 -3.96D-07 4.70D-07 DIIS 9 4min24.062s LL Sun Jun 26 ########## START ITERATION NO. 11 ########## Sun Jun 26 23:57:57 2016 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.97% 49.09% 0.09% 0.00% 3min48.117s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0213887729378257 number of electrons from numerical integration = 146.0003136683581886 time spent in DFT integration = 13.69 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min13.405s ########## END ITERATION NO. 11 ########## Sun Jun 26 23:58:19 2016 It. 11 -28650.64774015 -6.18D-11 1.28D-07 4.82D-08 DIIS 9 4min13.405s LL Sun Jun 26 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64724364 2.87D+04 0.00D+00 3.86D-03 6min 0.571s LL Sun Jun 26 It. 2 -28650.64773987 4.96D-04 -4.09D-04 1.27D-03 5min54.000s LL Sun Jun 26 It. 3 -28650.64773236 -7.51D-06 3.62D-03 7.31D-03 DIIS 2 5min24.709s LL Sun Jun 26 It. 4 -28650.64773981 7.44D-06 -3.61D-03 1.45D-03 DIIS 3 5min23.272s LL Sun Jun 26 It. 5 -28650.64774015 3.43D-07 5.21D-04 2.00D-04 DIIS 4 5min15.245s LL Sun Jun 26 It. 6 -28650.64774015 5.25D-09 -5.11D-05 6.19D-05 DIIS 5 5min 8.088s LL Sun Jun 26 It. 7 -28650.64774015 8.08D-10 -2.92D-05 3.67D-06 DIIS 6 4min56.045s LL Sun Jun 26 It. 8 -28650.64774015 -7.28D-11 1.72D-06 1.46D-06 DIIS 7 4min36.879s LL Sun Jun 26 It. 9 -28650.64774015 -8.37D-11 -5.96D-07 1.06D-06 DIIS 8 4min29.454s LL Sun Jun 26 It. 10 -28650.64774015 1.71D-10 -3.96D-07 4.70D-07 DIIS 9 4min24.062s LL Sun Jun 26 It. 11 -28650.64774015 -6.18D-11 1.28D-07 4.82D-08 DIIS 9 4min13.405s LL Sun Jun 26 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 11 iterations. * Average elapsed time per iteration: LL : 23.27272727s TOTAL ENERGY ------------ Electronic energy : -30166.532801328180 Other contributions to the total energy Nuclear repulsion energy : 1515.885061173834 Sum of all contributions to the energy Total energy : -28650.647740154345 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.302510355 ( 2) -792.601763774 ( 2) -200.332357470 ( 2) -134.957248551 ( 2) -134.957246937 ( 2) -128.447754773 ( 2) -128.446737227 ( 2) -128.446735168 ( 2) -51.215074432 ( 2) -27.794757284 ( 2) -27.794753483 ( 2) -26.258034423 ( 2) -26.255158880 ( 2) -26.255154286 ( 2) -24.343382711 ( 2) -24.343377943 ( 2) -24.343269854 ( 2) -11.541327443 ( 2) -3.998516137 ( 2) -3.998512880 ( 2) -3.702784600 ( 2) -3.701476106 ( 2) -3.701471593 ( 2) -1.882334649 ( 2) -1.119944832 ( 2) -1.119844215 ( 2) -1.104392744 ( 2) -0.475899394 ( 2) -0.475804057 ( 2) -0.454393900 ( 2) -0.454339321 ( 2) -0.451958680 ( 2) -0.434260893 ( 2) -0.396896297 ( 2) -0.395850341 ( 2) -0.395812304 ( 2) * Virtual eigenvalues, f = 0.0000 -0.022998265 ( 2) -0.022975935 ( 2) -0.021417561 ( 2) -0.004928217 ( 2) 0.119650665 ( 2) 0.119656695 ( 2) 0.128345604 ( 2) 0.129553047 ( 2) 0.129564888 ( 2) 0.131533355 ( 2) 0.260207398 ( 2) 0.260354993 ( 2) 0.470518939 ( 2) 0.576359202 ( 2) 0.576361788 ( 2) 0.602640615 ( 2) 0.602962040 ( 2) 0.602972402 ( 2) 0.655424353 ( 2) 0.655453723 ( 2) 0.658201529 ( 2) 0.802323199 ( 2) 0.802328051 ( 2) 0.815474699 ( 2) 0.823102609 ( 2) 0.823142520 ( 2) 0.835866297 ( 2) 0.969345482 ( 2) 0.969380486 ( 2) 0.983305911 ( 2) 1.027261431 ( 2) 1.027410112 ( 2) 1.027471120 ( 2) 1.248655885 ( 2) 1.248778903 ( 2) 1.315520882 ( 2) 1.653844643 ( 2) 1.797589325 ( 2) 1.797857323 ( 2) 2.828415759 ( 2) 2.828427582 ( 2) 2.830990459 ( 2) 2.925148848 ( 2) 2.926554630 ( 2) 2.926560195 ( 2) 2.972232435 ( 2) 3.178041050 ( 2) 3.178105673 ( 2) 3.289815134 ( 2) 3.289849196 ( 2) 3.299117620 ( 2) 3.299879393 ( 2) 3.299915736 ( 2) 3.308534023 ( 2) 3.308736406 ( 2) 3.308743133 ( 2) 3.352309412 ( 2) 3.412479411 ( 2) 3.412650471 ( 2) 3.453477780 ( 2) 3.453557177 ( 2) 3.453558561 ( 2) 3.563062701 ( 2) 3.655825988 ( 2) 3.655855068 ( 2) 3.657641790 ( 2) 3.720261631 ( 2) 3.720274701 ( 2) 3.776155407 ( 2) 3.823059670 ( 2) 3.900923287 ( 2) 3.901426269 ( 2) 4.095005721 ( 2) 4.095181274 ( 2) 4.095365580 ( 2) 4.662237939 ( 2) 4.662942816 ( 2) 5.855709519 ( 2) 5.855948825 ( 2) 6.149484748 ( 2) 7.840959036 ( 2) 10.825282677 ( 2) 10.825294852 ( 2) 10.831626502 ( 2) 10.911269422 ( 2) 10.917217866 ( 2) 10.917223674 ( 2) 11.048640420 ( 2) 11.331792315 ( 2) 11.331999852 ( 2) 12.942204179 ( 2) 12.942244499 ( 2) 13.355260356 ( 2) 13.572515585 ( 2) 13.572629405 ( 2) 27.028580799 ( 2) 27.028757528 ( 2) 27.298448172 ( 2) 36.890305033 ( 2) 38.852877925 ( 2) 38.852916541 ( 2) 40.110494831 ( 2) 40.254681438 ( 2) 40.254746838 ( 2) 41.338135255 ( 2) 41.338160879 ( 2) 41.370953432 ( 2) 41.386719232 ( 2) 41.421986699 ( 2) 41.421997873 ( 2) 41.524802517 ( 2) 41.731893529 ( 2) 41.732017192 ( 2) 105.316422295 ( 2) 105.316445286 ( 2) 108.583813462 ( 2) 108.584299823 ( 2) 108.584324634 ( 2) 109.004887243 ( 2) 109.005100083 ( 2) 109.122421497 ( 2) 141.207264961 ( 2) 190.763335247 ( 2) 190.771865887 ( 2) 190.771891369 ( 2) 191.266709727 ( 2) 191.297881502 ( 2) 191.297915793 ( 2) 191.357201688 ( 2) 191.461265767 ( 2) 191.461314751 ( 2) 263.921546260 ( 2) 263.921568947 ( 2) 271.778562344 ( 2) 271.860674311 ( 2) 271.860703238 ( 2) 395.495877309 ( 2) 395.495989659 ( 2) 395.693391661 ( 2) 451.062238352 ( 2) 624.936734990 ( 2) 624.936752088 ( 2) 643.844021144 ( 2) 643.907722530 ( 2) 643.907743985 ( 2) 1245.171124250 ( 2) 1429.704921061 ( 4) 1442.374857121 ( 4) 1442.540134753 ( 2) 1477.140039350 ( 2) 1477.188610630 ( 4) 3053.246588438 ( 2) 3214.899257300 ( 4) 3339.932323596 ( 2) 3339.966679181 ( 4) 5588.571525687 ( 4) 5588.690662612 ( 2) 6722.627755698 ( 2) 7187.976360717 ( 4) 7531.159001717 ( 2) 7531.180562045 ( 4) 13398.541514252 ( 2) 16236.818393146 ( 4) 17223.634800764 ( 6) 23503.365768499 ( 4) 23503.421646881 ( 2) 24635.926540491 ( 2) 39128.981689339 ( 4) 42422.074380655 ( 6) 42755.383838358 ( 2) 71494.864537818 ( 2) 117124.997922628 ( 2) 190541.632962433 ( 2) 311475.447687629 ( 2) 518823.463390560 ( 2) 898377.952594499 ( 2) 1699492.861535502 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.464441140 ( 2) -625.090127702 ( 4) -187.488369001 ( 2) -155.370707407 ( 2) -155.370705139 ( 2) -45.419762993 ( 2) -37.045424132 ( 2) -37.045420267 ( 2) -24.343381219 ( 4) -24.343270763 ( 2) -14.101570126 ( 2) -14.098831316 ( 2) -14.098826694 ( 2) -13.704841873 ( 2) -13.702355177 ( 2) -13.702353945 ( 2) -13.700823874 ( 2) -9.290622055 ( 2) -7.303664283 ( 2) -7.303662752 ( 2) -1.274540149 ( 2) -1.157934770 ( 2) -1.157805376 ( 2) -1.044867774 ( 2) -0.832094745 ( 2) -0.832084552 ( 2) -0.442277545 ( 2) -0.441228125 ( 2) -0.441211586 ( 2) -0.425195944 ( 2) -0.425157367 ( 2) -0.425030063 ( 2) -0.404461334 ( 2) -0.366444988 ( 2) -0.366442679 ( 2) * Virtual eigenvalues, f = 0.0000 -0.271257602 ( 2) -0.239796123 ( 2) -0.239784853 ( 2) -0.233014710 ( 2) -0.190839922 ( 2) -0.190808515 ( 2) -0.187083934 ( 2) 0.016548926 ( 2) 0.018402176 ( 2) 0.018407114 ( 2) 0.143946291 ( 2) 0.150663599 ( 2) 0.150667168 ( 2) 0.159302479 ( 2) 0.179394225 ( 2) 0.179396341 ( 2) 0.179459093 ( 2) 0.199358457 ( 2) 0.208338135 ( 2) 0.208351767 ( 2) 0.381070616 ( 2) 0.438119072 ( 2) 0.438449707 ( 2) 0.438473107 ( 2) 0.460484304 ( 2) 0.481614112 ( 2) 0.481638244 ( 2) 0.649028978 ( 2) 0.657740702 ( 2) 0.657754066 ( 2) 0.772547603 ( 4) 0.772792585 ( 2) 0.806709045 ( 2) 0.811073974 ( 2) 0.811082490 ( 2) 0.915070165 ( 2) 0.921299450 ( 2) 0.923929349 ( 2) 0.923938699 ( 2) 0.961650395 ( 2) 0.991207281 ( 2) 0.991248756 ( 2) 1.205518561 ( 2) 1.289368477 ( 2) 1.289582864 ( 2) 1.473136278 ( 2) 1.566242748 ( 2) 1.566298445 ( 2) 2.767462870 ( 2) 2.767592298 ( 2) 2.769120198 ( 2) 2.828718775 ( 2) 2.838266455 ( 2) 2.838291087 ( 2) 2.939234238 ( 2) 3.048545520 ( 2) 3.048567921 ( 2) 3.048959831 ( 2) 3.086076385 ( 2) 3.091080369 ( 2) 3.091127529 ( 2) 3.143325088 ( 2) 3.143414978 ( 2) 3.150137362 ( 2) 3.352208002 ( 2) 3.352294047 ( 2) 3.400346962 ( 2) 3.400454514 ( 2) 3.400575578 ( 2) 3.439869169 ( 2) 3.652450280 ( 2) 3.652654952 ( 2) 3.653493408 ( 2) 3.681142327 ( 2) 3.682108220 ( 2) 3.682131809 ( 2) 3.933878686 ( 2) 4.016187928 ( 2) 4.016300323 ( 2) 5.930280096 ( 2) 5.946773980 ( 2) 5.946893573 ( 2) 6.020267540 ( 2) 7.283967764 ( 2) 7.284160651 ( 2) 10.323159517 ( 2) 10.358633320 ( 2) 10.358667860 ( 2) 10.465955774 ( 2) 10.491039682 ( 2) 10.491092587 ( 2) 10.504433631 ( 2) 10.924073224 ( 2) 10.924087774 ( 2) 10.930924971 ( 2) 10.932692751 ( 2) 10.934586988 ( 2) 10.934637082 ( 2) 11.162167717 ( 2) 11.162325279 ( 2) 11.163400322 ( 2) 25.125722693 ( 2) 27.137502983 ( 2) 27.137524293 ( 2) 27.137678284 ( 2) 30.167155834 ( 2) 30.167357622 ( 2) 32.875138154 ( 2) 32.919188676 ( 2) 32.919194459 ( 2) 33.278504281 ( 2) 33.311895712 ( 2) 33.311906568 ( 2) 33.345231309 ( 2) 41.389470483 ( 2) 41.389473882 ( 2) 41.402645370 ( 2) 41.434720765 ( 2) 41.434758232 ( 2) 41.442405892 ( 2) 41.565759219 ( 2) 41.586824429 ( 2) 41.586859927 ( 2) 89.374634103 ( 2) 92.510407135 ( 2) 92.541292404 ( 4) 93.594917243 ( 2) 93.617120697 ( 2) 93.617127379 ( 2) 93.643438734 ( 2) 104.844462301 ( 2) 104.844636762 ( 2) 108.989797842 ( 2) 108.989802657 ( 2) 108.989949380 ( 2) 190.764227215 ( 2) 190.764246363 ( 2) 190.805470859 ( 2) 191.310693246 ( 2) 191.310742312 ( 2) 191.317335768 ( 2) 191.355466682 ( 2) 191.403355645 ( 2) 191.403361387 ( 2) 246.074077859 ( 2) 246.095707000 ( 4) 249.259146500 ( 2) 249.274413259 ( 2) 249.274418611 ( 2) 249.291771083 ( 2) 274.017031138 ( 2) 316.385162955 ( 2) 316.385308292 ( 2) 395.580428818 ( 4) 395.580569273 ( 2) 662.994074848 ( 2) 663.007908306 ( 4) 673.917985657 ( 2) 673.927653966 ( 2) 673.927657456 ( 2) 673.938856928 ( 2) 757.136723965 ( 2) 865.156782465 ( 2) 865.156898604 ( 2) 1442.445955766 ( 6) 1918.686520212 ( 2) 1986.749806677 ( 2) 1986.756826493 ( 4) 2039.942274466 ( 2) 2039.947095540 ( 4) 2039.952857016 ( 2) 2179.349567176 ( 4) 4483.640691906 ( 2) 5089.181380142 ( 4) 5588.623000126 ( 6) 9730.005873692 ( 2) 11078.308998203 ( 4) 19819.344607618 ( 2) 22669.824650901 ( 4) 23503.389912560 ( 6) 38524.180088016 ( 2) 44278.220231042 ( 4) 72926.084365005 ( 2) 84203.496205345 ( 4) 137309.795479477 ( 2) 159111.188381884 ( 4) 262869.947312484 ( 2) 304712.312143925 ( 4) 526740.173216053 ( 2) 604653.471638766 ( 4) 1158295.997220055 ( 2) 1289864.182658585 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27125760 au (symmetry E1u) - E(HOMO) : -0.36644268 au (symmetry E1u) ------------------------------------------ gap : 0.09518508 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8106137928622967 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8106121736766849 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8099043657694653 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1516.072600478636 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8106137929 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8106137929 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8106121737 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8106121737 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8099043658 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8099043658 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0164899688 0.0000000000 0.0000000000 F -2.0164899688 0.0000000000 0.0000000000 F 0.0000000000 2.0164891120 0.0000000000 F 0.0000000000 -2.0164891120 0.0000000000 F 0.0000000000 0.0000000000 2.0161145562 F 0.0000000000 0.0000000000 -2.0161145562 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.016490 0.000000 F 2 2.016490 4.032980 0.000000 F 1 2.016489 2.851747 2.851747 0.000000 F 2 2.016489 2.851747 2.851747 4.032978 0.000000 F 1 2.016115 2.851482 2.851482 2.851481 2.851481 0.000000 F 2 2.016115 2.851482 2.851482 2.851481 2.851481 4.032229 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.016490 bond distance: F 2 U 2.016490 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 bond distance: F 1 U 2.016115 bond distance: F 2 U 2.016115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1516.072600478636 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1516.072600478636 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8106137929 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8106137929 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8106121737 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8106121737 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8099043658 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8099043658 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0164899688 0.0000000000 0.0000000000 F -2.0164899688 0.0000000000 0.0000000000 F 0.0000000000 2.0164891120 0.0000000000 F 0.0000000000 -2.0164891120 0.0000000000 F 0.0000000000 0.0000000000 2.0161145562 F 0.0000000000 0.0000000000 -2.0161145562 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.016490 0.000000 F 2 2.016490 4.032980 0.000000 F 1 2.016489 2.851747 2.851747 0.000000 F 2 2.016489 2.851747 2.851747 4.032978 0.000000 F 1 2.016115 2.851482 2.851482 2.851481 2.851481 0.000000 F 2 2.016115 2.851482 2.851482 2.851481 2.851481 4.032229 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.016490 bond distance: F 2 U 2.016490 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 bond distance: F 1 U 2.016115 bond distance: F 2 U 2.016115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1516.072600478636 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.11 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.15 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.47 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Sun Jun 26 23:58:25 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477401544071 * Heading : atomic start for UF6 Sun Jun 26 23:57:57 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.66% 39.50% 0.01% 0.00% 5min29.242s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0220450805202290 number of electrons from numerical integration = 146.0007747257770063 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39571 37 -0.02281 E_HOMO...E_LUMO, symmetry 2: 265 -0.36627 266 -0.27111 It. 1 -28650.64823196 2.87D+04 0.00D+00 4.74D-03 6min 0.720s LL Sun Jun 26 ########## START ITERATION NO. 2 ########## Sun Jun 26 23:58:56 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.66% 39.51% 0.01% 0.00% 5min28.672s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0220604931906792 number of electrons from numerical integration = 146.0003147584617409 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39572 37 -0.02281 E_HOMO...E_LUMO, symmetry 2: 265 -0.36633 266 -0.27091 >>> Total wall time: 2min 8.000s, and total CPU time : 5min55.814s ########## END ITERATION NO. 2 ########## Sun Jun 26 23:59:26 2016 It. 2 -28650.64773408 -4.98D-04 -7.13D-04 1.94D-03 5min55.814s LL Sun Jun 26 ########## START ITERATION NO. 3 ########## Sun Jun 26 23:59:26 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.58% 47.71% 0.01% 0.00% 4min59.492s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0214384896569300 number of electrons from numerical integration = 146.0003148746114618 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02292 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27126 >>> Total wall time: 0.00000000s, and total CPU time : 5min25.388s ########## END ITERATION NO. 3 ########## Sun Jun 26 23:59:54 2016 It. 3 -28650.64772185 -1.22D-05 -3.59D-03 9.09D-03 DIIS 2 5min25.388s LL Sun Jun 26 ########## START ITERATION NO. 4 ########## Sun Jun 26 23:59:54 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.58% 48.13% 0.01% 0.00% 4min58.781s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0221953406028206 number of electrons from numerical integration = 146.0003147649045445 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.728s ########## END ITERATION NO. 4 ########## Mon Jun 27 00:00:21 2016 It. 4 -28650.64773367 1.18D-05 4.25D-03 2.73D-03 DIIS 3 5min24.728s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 00:00:21 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.86% 49.49% 0.01% 0.00% 4min53.523s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219739907456642 number of electrons from numerical integration = 146.0003147946840443 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 0.00000000s, and total CPU time : 5min20.262s ########## END ITERATION NO. 5 ########## Mon Jun 27 00:00:48 2016 It. 5 -28650.64773480 1.12D-06 -1.23D-03 3.67D-04 DIIS 4 5min20.262s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 00:00:48 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.03% 50.92% 0.01% 0.00% 4min44.586s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219892698835338 number of electrons from numerical integration = 146.0003147892566062 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 0.00000000s, and total CPU time : 5min 9.434s ########## END ITERATION NO. 6 ########## Mon Jun 27 00:01:14 2016 It. 6 -28650.64773482 2.28D-08 9.64D-05 7.91D-05 DIIS 5 5min 9.434s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 00:01:14 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.20% 51.81% 0.02% 0.00% 4min33.102s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219956886878663 number of electrons from numerical integration = 146.0003147884773114 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 2min 8.000s, and total CPU time : 4min57.901s ########## END ITERATION NO. 7 ########## Mon Jun 27 00:01:39 2016 It. 7 -28650.64773482 1.22D-09 2.87D-05 3.73D-06 DIIS 6 4min57.901s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 00:01:39 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.72% 51.79% 0.04% 0.00% 4min13.016s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219931801931352 number of electrons from numerical integration = 146.0003147884438306 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 0.00000000s, and total CPU time : 4min38.769s ########## END ITERATION NO. 8 ########## Mon Jun 27 00:02:03 2016 It. 8 -28650.64773482 5.09D-11 -2.10D-06 1.41D-06 DIIS 7 4min38.769s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 00:02:03 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.38% 50.59% 0.06% 0.00% 4min 0.656s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219948929047860 number of electrons from numerical integration = 146.0003147884833652 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02288 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27116 >>> Total wall time: 0.00000000s, and total CPU time : 4min25.988s ########## END ITERATION NO. 9 ########## Mon Jun 27 00:02:25 2016 It. 9 -28650.64773482 -1.96D-10 5.35D-07 6.20D-07 DIIS 8 4min25.988s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 00:02:25 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 44.30% 48.80% 0.10% 0.00% 3min47.516s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219943660058561 number of electrons from numerical integration = 146.0003147884591783 time spent in DFT integration = 13.64 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min11.459s ########## END ITERATION NO. 10 ########## Mon Jun 27 00:02:46 2016 It. 10 -28650.64773482 1.67D-10 2.00D-07 9.31D-08 DIIS 8 4min11.459s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64823196 2.87D+04 0.00D+00 4.74D-03 6min 0.720s LL Sun Jun 26 It. 2 -28650.64773408 -4.98D-04 -7.13D-04 1.94D-03 5min55.814s LL Sun Jun 26 It. 3 -28650.64772185 -1.22D-05 -3.59D-03 9.09D-03 DIIS 2 5min25.388s LL Sun Jun 26 It. 4 -28650.64773367 1.18D-05 4.25D-03 2.73D-03 DIIS 3 5min24.728s LL Mon Jun 27 It. 5 -28650.64773480 1.12D-06 -1.23D-03 3.67D-04 DIIS 4 5min20.262s LL Mon Jun 27 It. 6 -28650.64773482 2.28D-08 9.64D-05 7.91D-05 DIIS 5 5min 9.434s LL Mon Jun 27 It. 7 -28650.64773482 1.22D-09 2.87D-05 3.73D-06 DIIS 6 4min57.901s LL Mon Jun 27 It. 8 -28650.64773482 5.09D-11 -2.10D-06 1.41D-06 DIIS 7 4min38.769s LL Mon Jun 27 It. 9 -28650.64773482 -1.96D-10 5.35D-07 6.20D-07 DIIS 8 4min25.988s LL Mon Jun 27 It. 10 -28650.64773482 1.67D-10 2.00D-07 9.31D-08 DIIS 8 4min11.459s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30166.720335297978 Other contributions to the total energy Nuclear repulsion energy : 1516.072600478636 Sum of all contributions to the energy Total energy : -28650.647734819340 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.302392119 ( 2) -792.601647893 ( 2) -200.332244679 ( 2) -134.957135500 ( 2) -134.957133877 ( 2) -128.447642011 ( 2) -128.446624195 ( 2) -128.446622125 ( 2) -51.214963011 ( 2) -27.794646137 ( 2) -27.794642315 ( 2) -26.257923941 ( 2) -26.255047534 ( 2) -26.255042916 ( 2) -24.343405479 ( 2) -24.343296752 ( 2) -24.343292180 ( 2) -11.541219883 ( 2) -3.998411644 ( 2) -3.998408368 ( 2) -3.702679717 ( 2) -3.701372662 ( 2) -3.701368122 ( 2) -1.882264432 ( 2) -1.119970583 ( 2) -1.119868988 ( 2) -1.104391852 ( 2) -0.475919723 ( 2) -0.475823785 ( 2) -0.454427839 ( 2) -0.454373991 ( 2) -0.451992431 ( 2) -0.434244614 ( 2) -0.396898528 ( 2) -0.395853251 ( 2) -0.395813881 ( 2) * Virtual eigenvalues, f = 0.0000 -0.022881653 ( 2) -0.022859182 ( 2) -0.021396765 ( 2) -0.004812807 ( 2) 0.119678017 ( 2) 0.119683882 ( 2) 0.128379399 ( 2) 0.129552612 ( 2) 0.129564431 ( 2) 0.131533070 ( 2) 0.260421213 ( 2) 0.260569615 ( 2) 0.470521877 ( 2) 0.576385871 ( 2) 0.576388467 ( 2) 0.602660392 ( 2) 0.602981491 ( 2) 0.602992276 ( 2) 0.655405973 ( 2) 0.655435165 ( 2) 0.658181586 ( 2) 0.802331022 ( 2) 0.802335786 ( 2) 0.815492705 ( 2) 0.823066820 ( 2) 0.823107186 ( 2) 0.835748210 ( 2) 0.969456785 ( 2) 0.969491982 ( 2) 0.983422836 ( 2) 1.027438154 ( 2) 1.027599030 ( 2) 1.027643508 ( 2) 1.248796415 ( 2) 1.248919886 ( 2) 1.315667902 ( 2) 1.654123507 ( 2) 1.797903821 ( 2) 1.798172656 ( 2) 2.828454693 ( 2) 2.828466503 ( 2) 2.831031952 ( 2) 2.925225069 ( 2) 2.926630867 ( 2) 2.926636410 ( 2) 2.972203234 ( 2) 3.178154334 ( 2) 3.178218670 ( 2) 3.289910207 ( 2) 3.289944792 ( 2) 3.299173424 ( 2) 3.299940738 ( 2) 3.299975997 ( 2) 3.308650552 ( 2) 3.308852988 ( 2) 3.308859559 ( 2) 3.352297031 ( 2) 3.412305443 ( 2) 3.412478047 ( 2) 3.453559071 ( 2) 3.453640424 ( 2) 3.453641784 ( 2) 3.563425550 ( 2) 3.656010278 ( 2) 3.656039171 ( 2) 3.657780561 ( 2) 3.720337453 ( 2) 3.720350933 ( 2) 3.775935943 ( 2) 3.823172456 ( 2) 3.900702635 ( 2) 3.901200472 ( 2) 4.095362997 ( 2) 4.095618142 ( 2) 4.095711416 ( 2) 4.663067359 ( 2) 4.663775074 ( 2) 5.856025498 ( 2) 5.856266106 ( 2) 6.149645364 ( 2) 7.841729765 ( 2) 10.825338223 ( 2) 10.825350414 ( 2) 10.831682469 ( 2) 10.911359800 ( 2) 10.917308287 ( 2) 10.917314094 ( 2) 11.048673474 ( 2) 11.332091138 ( 2) 11.332299371 ( 2) 12.942364041 ( 2) 12.942404630 ( 2) 13.355401438 ( 2) 13.572736093 ( 2) 13.572850789 ( 2) 27.028841700 ( 2) 27.029019395 ( 2) 27.298674899 ( 2) 36.890931906 ( 2) 38.853032329 ( 2) 38.853071250 ( 2) 40.110628218 ( 2) 40.254856689 ( 2) 40.254922650 ( 2) 41.338185555 ( 2) 41.338211300 ( 2) 41.371003080 ( 2) 41.386795890 ( 2) 41.422064112 ( 2) 41.422075343 ( 2) 41.524830680 ( 2) 41.732108709 ( 2) 41.732232623 ( 2) 105.316560205 ( 2) 105.316583421 ( 2) 108.583946969 ( 2) 108.584380935 ( 2) 108.584405647 ( 2) 109.005192485 ( 2) 109.005406086 ( 2) 109.122636155 ( 2) 141.207822656 ( 2) 190.763387001 ( 2) 190.771929291 ( 2) 190.771954722 ( 2) 191.266745208 ( 2) 191.297937113 ( 2) 191.297971516 ( 2) 191.357237982 ( 2) 191.461405345 ( 2) 191.461454451 ( 2) 263.921683841 ( 2) 263.921706726 ( 2) 271.778692492 ( 2) 271.860815730 ( 2) 271.860844928 ( 2) 395.496076512 ( 2) 395.496189483 ( 2) 395.693583446 ( 2) 451.062740030 ( 2) 624.936867935 ( 2) 624.936885186 ( 2) 643.844148678 ( 2) 643.907858130 ( 2) 643.907879792 ( 2) 1245.171570114 ( 2) 1429.705049813 ( 4) 1442.375025900 ( 4) 1442.540299108 ( 2) 1477.140164924 ( 2) 1477.188742318 ( 4) 3053.246975221 ( 2) 3214.899383822 ( 4) 3339.932447434 ( 2) 3339.966806967 ( 4) 5588.571650443 ( 4) 5588.690784653 ( 2) 6722.628080606 ( 2) 7187.976484414 ( 4) 7531.159123697 ( 2) 7531.180686473 ( 4) 13398.541781985 ( 2) 16236.818514359 ( 4) 17223.634921070 ( 6) 23503.365833673 ( 4) 23503.421710818 ( 2) 24635.926761733 ( 2) 39128.981809013 ( 4) 42422.074500010 ( 6) 42755.384025211 ( 2) 71494.864700747 ( 2) 117124.998069543 ( 2) 190541.633098922 ( 2) 311475.447817376 ( 2) 518823.463516017 ( 2) 898377.952717249 ( 2) 1699492.861656400 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.464324789 ( 2) -625.090011806 ( 4) -187.488256016 ( 2) -155.370594737 ( 2) -155.370592456 ( 2) -45.419651553 ( 2) -37.045312982 ( 2) -37.045309096 ( 2) -24.343406174 ( 2) -24.343295443 ( 4) -14.101459754 ( 2) -14.098720145 ( 2) -14.098715499 ( 2) -13.704731649 ( 2) -13.702244250 ( 2) -13.702243001 ( 2) -13.700712465 ( 2) -9.290514831 ( 2) -7.303558090 ( 2) -7.303556552 ( 2) -1.274550322 ( 2) -1.157987155 ( 2) -1.157857204 ( 2) -1.044796881 ( 2) -0.832009667 ( 2) -0.831999439 ( 2) -0.442294735 ( 2) -0.441247651 ( 2) -0.441231255 ( 2) -0.425205455 ( 2) -0.425184588 ( 2) -0.425045450 ( 2) -0.404441463 ( 2) -0.366388318 ( 2) -0.366386005 ( 2) * Virtual eigenvalues, f = 0.0000 -0.271164371 ( 2) -0.239689007 ( 2) -0.239677676 ( 2) -0.232914446 ( 2) -0.190705119 ( 2) -0.190673723 ( 2) -0.186957214 ( 2) 0.016555700 ( 2) 0.018407674 ( 2) 0.018412621 ( 2) 0.143974664 ( 2) 0.150681606 ( 2) 0.150685178 ( 2) 0.159313827 ( 2) 0.179398984 ( 2) 0.179401035 ( 2) 0.179463817 ( 2) 0.199366635 ( 2) 0.208345191 ( 2) 0.208358879 ( 2) 0.381081264 ( 2) 0.438161858 ( 2) 0.438492929 ( 2) 0.438515096 ( 2) 0.460535331 ( 2) 0.481658539 ( 2) 0.481682768 ( 2) 0.649037988 ( 2) 0.657749856 ( 2) 0.657763328 ( 2) 0.772572335 ( 4) 0.772816843 ( 2) 0.806747715 ( 2) 0.811106877 ( 2) 0.811115410 ( 2) 0.915092181 ( 2) 0.921360229 ( 2) 0.923990431 ( 2) 0.923999858 ( 2) 0.961681546 ( 2) 0.991220271 ( 2) 0.991261984 ( 2) 1.205897549 ( 2) 1.289672252 ( 2) 1.289888171 ( 2) 1.473121919 ( 2) 1.566349414 ( 2) 1.566405791 ( 2) 2.767485652 ( 2) 2.767636637 ( 2) 2.769144242 ( 2) 2.828893756 ( 2) 2.838443016 ( 2) 2.838467476 ( 2) 2.939284574 ( 2) 3.048585411 ( 2) 3.048607528 ( 2) 3.048999141 ( 2) 3.086065327 ( 2) 3.091075547 ( 2) 3.091122273 ( 2) 3.143469139 ( 2) 3.143557829 ( 2) 3.150265194 ( 2) 3.352195352 ( 2) 3.352281799 ( 2) 3.400316910 ( 2) 3.400479156 ( 2) 3.400538329 ( 2) 3.439938962 ( 2) 3.652717989 ( 2) 3.652878106 ( 2) 3.653781257 ( 2) 3.681254161 ( 2) 3.682220087 ( 2) 3.682244675 ( 2) 3.934146715 ( 2) 4.016426926 ( 2) 4.016541103 ( 2) 5.930283957 ( 2) 5.946774553 ( 2) 5.946893866 ( 2) 6.020523947 ( 2) 7.284264570 ( 2) 7.284457833 ( 2) 10.323262223 ( 2) 10.358709040 ( 2) 10.358743611 ( 2) 10.466059706 ( 2) 10.491117392 ( 2) 10.491170433 ( 2) 10.504484435 ( 2) 10.924133875 ( 2) 10.924148806 ( 2) 10.930977731 ( 2) 10.932748058 ( 2) 10.934646296 ( 2) 10.934696230 ( 2) 11.162415698 ( 2) 11.162552677 ( 2) 11.163656069 ( 2) 25.126033335 ( 2) 27.137463598 ( 2) 27.137616317 ( 2) 27.137640857 ( 2) 30.167466712 ( 2) 30.167669219 ( 2) 32.875247579 ( 2) 32.919292251 ( 2) 32.919298022 ( 2) 33.278613661 ( 2) 33.312001118 ( 2) 33.312011944 ( 2) 33.345331943 ( 2) 41.389544730 ( 2) 41.389548339 ( 2) 41.402708201 ( 2) 41.434785174 ( 2) 41.434822918 ( 2) 41.442463309 ( 2) 41.565909707 ( 2) 41.586955621 ( 2) 41.586991323 ( 2) 89.374923937 ( 2) 92.510519115 ( 2) 92.541402729 ( 4) 93.595028972 ( 2) 93.617232090 ( 2) 93.617238767 ( 2) 93.643546541 ( 2) 104.844747187 ( 2) 104.844922291 ( 2) 108.989760914 ( 2) 108.989908240 ( 2) 108.989913213 ( 2) 190.764295257 ( 2) 190.764314512 ( 2) 190.805524168 ( 2) 191.310743755 ( 2) 191.310793306 ( 2) 191.317381604 ( 2) 191.355570036 ( 2) 191.403439204 ( 2) 191.403444993 ( 2) 246.074190994 ( 2) 246.095818502 ( 4) 249.259259392 ( 2) 249.274525798 ( 2) 249.274531150 ( 2) 249.291881315 ( 2) 274.017292339 ( 2) 316.385420281 ( 2) 316.385566161 ( 2) 395.580394900 ( 2) 395.580535683 ( 4) 662.994189203 ( 2) 663.008021416 ( 4) 673.918099854 ( 2) 673.927767833 ( 2) 673.927771338 ( 2) 673.938969075 ( 2) 757.136957887 ( 2) 865.157012942 ( 2) 865.157129517 ( 2) 1442.445924326 ( 6) 1918.686728473 ( 2) 1986.749922654 ( 2) 1986.756941691 ( 4) 2039.942390392 ( 2) 2039.947211190 ( 4) 2039.952971676 ( 2) 2179.349772573 ( 4) 4483.640876319 ( 2) 5089.181561966 ( 4) 5588.622971183 ( 6) 9730.006036769 ( 2) 11078.309158748 ( 4) 19819.344753552 ( 2) 22669.824794577 ( 4) 23503.389886872 ( 6) 38524.180222019 ( 2) 44278.220363363 ( 4) 72926.084491777 ( 2) 84203.496331073 ( 4) 137309.795602352 ( 2) 159111.188504198 ( 4) 262869.947433428 ( 2) 304712.312264610 ( 4) 526740.173336072 ( 2) 604653.471758687 ( 4) 1158295.997339516 ( 2) 1289864.182777976 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27116437 au (symmetry E1u) - E(HOMO) : -0.36638601 au (symmetry E1u) ------------------------------------------ gap : 0.09522163 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8106137928622967 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8106121736766849 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8106114725506517 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1515.978814978762 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8106137929 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8106137929 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8106121737 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8106121737 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8106114726 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8106114726 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0164899688 0.0000000000 0.0000000000 F -2.0164899688 0.0000000000 0.0000000000 F 0.0000000000 2.0164891120 0.0000000000 F 0.0000000000 -2.0164891120 0.0000000000 F 0.0000000000 0.0000000000 2.0164887410 F 0.0000000000 0.0000000000 -2.0164887410 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.016490 0.000000 F 2 2.016490 4.032980 0.000000 F 1 2.016489 2.851747 2.851747 0.000000 F 2 2.016489 2.851747 2.851747 4.032978 0.000000 F 1 2.016489 2.851747 2.851747 2.851746 2.851746 0.000000 F 2 2.016489 2.851747 2.851747 2.851746 2.851746 4.032977 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.016490 bond distance: F 2 U 2.016490 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1515.978814978762 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1515.978814978762 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8106137929 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8106137929 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8106121737 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8106121737 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8106114726 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8106114726 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0164899688 0.0000000000 0.0000000000 F -2.0164899688 0.0000000000 0.0000000000 F 0.0000000000 2.0164891120 0.0000000000 F 0.0000000000 -2.0164891120 0.0000000000 F 0.0000000000 0.0000000000 2.0164887410 F 0.0000000000 0.0000000000 -2.0164887410 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.016490 0.000000 F 2 2.016490 4.032980 0.000000 F 1 2.016489 2.851747 2.851747 0.000000 F 2 2.016489 2.851747 2.851747 4.032978 0.000000 F 1 2.016489 2.851747 2.851747 2.851746 2.851746 0.000000 F 2 2.016489 2.851747 2.851747 2.851746 2.851746 4.032977 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.016490 bond distance: F 2 U 2.016490 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 bond distance: F 1 U 2.016489 bond distance: F 2 U 2.016489 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1515.978814978762 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.25 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 28.88 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.30 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Mon Jun 27 00:02:53 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477348191729 * Heading : atomic start for UF6 Mon Jun 27 00:02:25 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.67% 39.50% 0.01% 0.00% 5min29.406s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0216661613237648 number of electrons from numerical integration = 146.0000842100671719 time spent in DFT integration = 13.79 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39587 37 -0.02298 E_HOMO...E_LUMO, symmetry 2: 265 -0.36646 266 -0.27124 It. 1 -28650.64748923 2.87D+04 0.00D+00 2.37D-03 6min 0.306s LL Mon Jun 27 ########## START ITERATION NO. 2 ########## Mon Jun 27 00:03:24 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.67% 39.50% 0.01% 0.00% 5min28.383s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0216583164261692 number of electrons from numerical integration = 146.0003142503892661 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39576 37 -0.02299 E_HOMO...E_LUMO, symmetry 2: 265 -0.36639 266 -0.27134 >>> Total wall time: 2min 8.000s, and total CPU time : 5min54.311s ########## END ITERATION NO. 2 ########## Mon Jun 27 00:03:54 2016 It. 2 -28650.64773742 2.48D-04 3.56D-04 9.69D-04 5min54.311s LL Mon Jun 27 ########## START ITERATION NO. 3 ########## Mon Jun 27 00:03:54 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.38% 48.46% 0.01% 0.00% 4min55.500s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0219735309874522 number of electrons from numerical integration = 146.0003141925509738 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39582 37 -0.02291 E_HOMO...E_LUMO, symmetry 2: 265 -0.36640 266 -0.27116 >>> Total wall time: 0.00000000s, and total CPU time : 5min21.783s ########## END ITERATION NO. 3 ########## Mon Jun 27 00:04:21 2016 It. 3 -28650.64773433 -3.09D-06 1.81D-03 4.57D-03 DIIS 2 5min21.783s LL Mon Jun 27 ########## START ITERATION NO. 4 ########## Mon Jun 27 00:04:21 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.43% 48.84% 0.01% 0.00% 4min55.500s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0215905305100250 number of electrons from numerical integration = 146.0003142472391460 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39583 37 -0.02293 E_HOMO...E_LUMO, symmetry 2: 265 -0.36641 266 -0.27121 >>> Total wall time: 0.00000000s, and total CPU time : 5min20.807s ########## END ITERATION NO. 4 ########## Mon Jun 27 00:04:48 2016 It. 4 -28650.64773732 2.99D-06 -2.14D-03 1.37D-03 DIIS 3 5min20.807s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 00:04:48 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.68% 50.23% 0.01% 0.00% 4min49.906s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0217013939607114 number of electrons from numerical integration = 146.0003142323218981 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39583 37 -0.02293 E_HOMO...E_LUMO, symmetry 2: 265 -0.36642 266 -0.27121 >>> Total wall time: 0.00000000s, and total CPU time : 5min14.950s ########## END ITERATION NO. 5 ########## Mon Jun 27 00:05:15 2016 It. 5 -28650.64773760 2.82D-07 6.14D-04 1.84D-04 DIIS 4 5min14.950s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 00:05:15 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.07% 51.44% 0.02% 0.00% 4min40.445s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0216942958960544 number of electrons from numerical integration = 146.0003142350514906 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39583 37 -0.02293 E_HOMO...E_LUMO, symmetry 2: 265 -0.36642 266 -0.27121 >>> Total wall time: 0.00000000s, and total CPU time : 5min 5.250s ########## END ITERATION NO. 6 ########## Mon Jun 27 00:05:40 2016 It. 6 -28650.64773761 5.81D-09 -4.83D-05 4.04D-05 DIIS 5 5min 5.250s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 00:05:40 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.53% 51.96% 0.03% 0.00% 4min28.234s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0216906725790977 number of electrons from numerical integration = 146.0003142354368606 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39583 37 -0.02293 E_HOMO...E_LUMO, symmetry 2: 265 -0.36642 266 -0.27121 >>> Total wall time: 2min 8.000s, and total CPU time : 4min53.110s ########## END ITERATION NO. 7 ########## Mon Jun 27 00:06:05 2016 It. 7 -28650.64773761 1.13D-10 -1.47D-05 1.81D-06 DIIS 6 4min53.110s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 00:06:05 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 38.44% 51.38% 0.04% 0.00% 4min 7.125s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0216921286260003 number of electrons from numerical integration = 146.0003142354614454 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39583 37 -0.02293 E_HOMO...E_LUMO, symmetry 2: 265 -0.36642 266 -0.27121 >>> Total wall time: 0.00000000s, and total CPU time : 4min32.046s ########## END ITERATION NO. 8 ########## Mon Jun 27 00:06:28 2016 It. 8 -28650.64773761 -1.49D-10 1.03D-06 7.46D-07 DIIS 7 4min32.046s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 00:06:28 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 42.33% 49.81% 0.08% 0.00% 3min53.750s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0216911980103305 number of electrons from numerical integration = 146.0003142354380259 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39583 37 -0.02293 E_HOMO...E_LUMO, symmetry 2: 265 -0.36642 266 -0.27121 >>> Total wall time: 0.00000000s, and total CPU time : 4min18.409s ########## END ITERATION NO. 9 ########## Mon Jun 27 00:06:50 2016 It. 9 -28650.64773761 9.09D-11 -3.10D-07 3.28D-07 DIIS 8 4min18.409s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 00:06:50 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 46.30% 47.74% 0.11% 0.00% 3min40.562s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0216914436823572 number of electrons from numerical integration = 146.0003142354508441 time spent in DFT integration = 13.69 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min 3.673s ########## END ITERATION NO. 10 ########## Mon Jun 27 00:07:11 2016 It. 10 -28650.64773761 4.37D-11 -1.18D-07 4.70D-08 DIIS 8 4min 3.673s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64748923 2.87D+04 0.00D+00 2.37D-03 6min 0.306s LL Mon Jun 27 It. 2 -28650.64773742 2.48D-04 3.56D-04 9.69D-04 5min54.311s LL Mon Jun 27 It. 3 -28650.64773433 -3.09D-06 1.81D-03 4.57D-03 DIIS 2 5min21.783s LL Mon Jun 27 It. 4 -28650.64773732 2.99D-06 -2.14D-03 1.37D-03 DIIS 3 5min20.807s LL Mon Jun 27 It. 5 -28650.64773760 2.82D-07 6.14D-04 1.84D-04 DIIS 4 5min14.950s LL Mon Jun 27 It. 6 -28650.64773761 5.81D-09 -4.83D-05 4.04D-05 DIIS 5 5min 5.250s LL Mon Jun 27 It. 7 -28650.64773761 1.13D-10 -1.47D-05 1.81D-06 DIIS 6 4min53.110s LL Mon Jun 27 It. 8 -28650.64773761 -1.49D-10 1.03D-06 7.46D-07 DIIS 7 4min32.046s LL Mon Jun 27 It. 9 -28650.64773761 9.09D-11 -3.10D-07 3.28D-07 DIIS 8 4min18.409s LL Mon Jun 27 It. 10 -28650.64773761 4.37D-11 -1.18D-07 4.70D-08 DIIS 8 4min 3.673s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30166.626552587368 Other contributions to the total energy Nuclear repulsion energy : 1515.978814978762 Sum of all contributions to the energy Total energy : -28650.647737608604 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.302451295 ( 2) -792.601705893 ( 2) -200.332301134 ( 2) -134.957191278 ( 4) -128.447698451 ( 2) -128.446679742 ( 4) -51.215018779 ( 2) -27.794699867 ( 4) -26.257979238 ( 2) -26.255100968 ( 4) -24.343342143 ( 2) -24.343335253 ( 4) -11.541273715 ( 2) -3.998462309 ( 4) -3.702732204 ( 2) -3.701422174 ( 4) -1.882299557 ( 2) -1.119907172 ( 4) -1.104392540 ( 2) -0.475861838 ( 4) -0.454383502 ( 4) -0.451976042 ( 2) -0.434252829 ( 2) -0.396896831 ( 2) -0.395832858 ( 4) * Virtual eigenvalues, f = 0.0000 -0.022928806 ( 4) -0.021407159 ( 2) -0.004870547 ( 2) 0.119667354 ( 4) 0.128362472 ( 2) 0.129558743 ( 4) 0.131533178 ( 2) 0.260388035 ( 4) 0.470520397 ( 2) 0.576373830 ( 4) 0.602650691 ( 2) 0.602976960 ( 4) 0.655429846 ( 4) 0.658191403 ( 2) 0.802329550 ( 4) 0.815483691 ( 2) 0.823104789 ( 4) 0.835807170 ( 2) 0.969418669 ( 4) 0.983364357 ( 2) 1.027358175 ( 2) 1.027526556 ( 4) 1.248787614 ( 4) 1.315594314 ( 2) 1.653984060 ( 2) 1.797880466 ( 4) 2.828441117 ( 4) 2.831011170 ( 2) 2.925186977 ( 2) 2.926595520 ( 4) 2.972217906 ( 2) 3.178129986 ( 4) 3.289879669 ( 4) 3.299146143 ( 2) 3.299927543 ( 4) 3.308592352 ( 2) 3.308797895 ( 4) 3.352303238 ( 2) 3.412478275 ( 4) 3.453518429 ( 2) 3.453599470 ( 4) 3.563244014 ( 2) 3.655932793 ( 4) 3.657711223 ( 2) 3.720306145 ( 4) 3.776048172 ( 2) 3.823116000 ( 2) 3.901060531 ( 2) 3.901061989 ( 2) 4.095230203 ( 2) 4.095445915 ( 4) 4.663004790 ( 2) 4.663006847 ( 2) 5.855987069 ( 4) 6.149565018 ( 2) 7.841344072 ( 2) 10.825316516 ( 4) 10.831654466 ( 2) 10.911314622 ( 2) 10.917265977 ( 4) 11.048656978 ( 2) 11.332045407 ( 4) 12.942304208 ( 4) 13.355330843 ( 2) 13.572682659 ( 4) 27.028799548 ( 4) 27.298561501 ( 2) 36.890618074 ( 2) 38.852974366 ( 4) 40.110561466 ( 2) 40.254801684 ( 4) 41.338173212 ( 4) 41.370978259 ( 2) 41.386757566 ( 2) 41.422030992 ( 4) 41.524816642 ( 2) 41.732062902 ( 4) 105.316502682 ( 4) 108.583880214 ( 2) 108.584352573 ( 4) 109.005146190 ( 4) 109.122528711 ( 2) 141.207543436 ( 2) 190.763361236 ( 2) 190.771910237 ( 4) 191.266727500 ( 2) 191.297926420 ( 4) 191.357219860 ( 2) 191.461360032 ( 4) 263.921626330 ( 4) 271.778627365 ( 2) 271.860759415 ( 4) 395.496033047 ( 4) 395.693487537 ( 2) 451.062488838 ( 2) 624.936809948 ( 4) 643.844084857 ( 2) 643.907800990 ( 4) 1245.171346850 ( 2) 1429.704991223 ( 4) 1442.374982751 ( 4) 1442.540216921 ( 2) 1477.140102080 ( 2) 1477.188684326 ( 4) 3053.246781532 ( 2) 3214.899324784 ( 4) 3339.932385457 ( 2) 3339.966748342 ( 4) 5588.571607730 ( 4) 5588.690723632 ( 2) 6722.627917903 ( 2) 7187.976425201 ( 4) 7531.159062648 ( 2) 7531.180627525 ( 4) 13398.541647906 ( 2) 16236.818455065 ( 4) 17223.634860859 ( 6) 23503.365810523 ( 4) 23503.421678843 ( 2) 24635.926650932 ( 2) 39128.981749573 ( 4) 42422.074440275 ( 6) 42755.383931629 ( 2) 71494.864619157 ( 2) 117124.997996007 ( 2) 190541.633030620 ( 2) 311475.447752470 ( 2) 518823.463453235 ( 2) 898377.952655767 ( 2) 1699492.861595829 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.464383023 ( 2) -625.090069762 ( 4) -187.488312568 ( 2) -155.370649998 ( 4) -45.419707330 ( 2) -37.045366682 ( 4) -24.343338443 ( 6) -14.101514997 ( 2) -14.098773478 ( 4) -13.704786817 ( 2) -13.702299150 ( 4) -13.700768232 ( 2) -9.290568495 ( 2) -7.303610471 ( 4) -1.274545169 ( 2) -1.157896323 ( 4) -1.044832357 ( 2) -0.832047125 ( 4) -0.442286001 ( 2) -0.441229532 ( 4) -0.425181525 ( 4) -0.425046736 ( 2) -0.404451493 ( 2) -0.366415535 ( 4) * Virtual eigenvalues, f = 0.0000 -0.271211018 ( 2) -0.239736964 ( 4) -0.232964614 ( 2) -0.190756861 ( 4) -0.187020715 ( 2) 0.016552322 ( 2) 0.018407387 ( 4) 0.143960482 ( 2) 0.150674385 ( 4) 0.159308153 ( 2) 0.179397664 ( 4) 0.179461418 ( 2) 0.199362554 ( 2) 0.208348470 ( 4) 0.381075938 ( 2) 0.438141124 ( 2) 0.438482360 ( 4) 0.460509811 ( 2) 0.481648368 ( 4) 0.649033507 ( 2) 0.657751966 ( 4) 0.772560377 ( 4) 0.772804715 ( 2) 0.806728394 ( 2) 0.811094678 ( 4) 0.915081176 ( 2) 0.921329823 ( 2) 0.923964526 ( 4) 0.961665967 ( 2) 0.991234499 ( 4) 1.205708412 ( 2) 1.289627450 ( 4) 1.473129072 ( 2) 1.566323902 ( 4) 2.767549383 ( 4) 2.769121818 ( 2) 2.828806368 ( 2) 2.838366740 ( 4) 2.939259390 ( 2) 3.048576689 ( 4) 3.048979291 ( 2) 3.086071178 ( 2) 3.091101210 ( 4) 3.143442007 ( 4) 3.150200939 ( 2) 3.352244678 ( 4) 3.400363125 ( 2) 3.400496180 ( 4) 3.439904053 ( 2) 3.652686468 ( 4) 3.653615007 ( 2) 3.681198703 ( 2) 3.682176018 ( 4) 3.934012440 ( 2) 4.016363612 ( 4) 5.930282446 ( 2) 5.946833600 ( 4) 6.020395891 ( 2) 7.284212497 ( 4) 10.323210838 ( 2) 10.358688337 ( 4) 10.466007709 ( 2) 10.491104913 ( 4) 10.504458763 ( 2) 10.924110977 ( 4) 10.930951279 ( 2) 10.932720592 ( 2) 10.934641477 ( 4) 11.162370428 ( 4) 11.163517590 ( 2) 25.125878010 ( 2) 27.137559361 ( 4) 27.137594092 ( 2) 30.167412037 ( 4) 32.875192820 ( 2) 32.919243284 ( 4) 33.278558923 ( 2) 33.311953764 ( 4) 33.345281549 ( 2) 41.389509401 ( 4) 41.402676712 ( 2) 41.434771738 ( 4) 41.442434557 ( 2) 41.565834512 ( 2) 41.586907767 ( 4) 89.374778992 ( 2) 92.510463072 ( 2) 92.541347818 ( 4) 93.594973053 ( 2) 93.617179666 ( 4) 93.643492571 ( 2) 104.844691853 ( 4) 108.989852781 ( 4) 108.989860262 ( 2) 190.764270812 ( 4) 190.805497518 ( 2) 191.310743148 ( 4) 191.317358568 ( 2) 191.355518346 ( 2) 191.403400305 ( 4) 246.074134371 ( 2) 246.095762945 ( 4) 249.259202889 ( 2) 249.274472138 ( 4) 249.291826133 ( 2) 274.017161705 ( 2) 316.385364175 ( 4) 395.580482095 ( 6) 662.994131968 ( 2) 663.007964894 ( 4) 673.918042697 ( 2) 673.927712581 ( 4) 673.938912937 ( 2) 757.136840886 ( 2) 865.156955672 ( 4) 1442.446007024 ( 6) 1918.686624299 ( 2) 1986.749864607 ( 2) 1986.756884304 ( 4) 2039.942332371 ( 2) 2039.947154178 ( 4) 2039.952914285 ( 2) 2179.349714365 ( 4) 4483.640784065 ( 2) 5089.181503210 ( 4) 5588.623048659 ( 6) 9730.005955178 ( 2) 11078.309099698 ( 4) 19819.344680530 ( 2) 22669.824735312 ( 4) 23503.389957314 ( 6) 38524.180154961 ( 2) 44278.220303918 ( 4) 72926.084428333 ( 2) 84203.496271474 ( 4) 137309.795540854 ( 2) 159111.188444483 ( 4) 262869.947372896 ( 2) 304712.312204831 ( 4) 526740.173276003 ( 2) 604653.471698891 ( 4) 1158295.997279716 ( 2) 1289864.182718279 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27121102 au (symmetry E1u) - E(HOMO) : -0.36641553 au (symmetry E1u) ------------------------------------------ gap : 0.09520451 au * INFO: E(LUMO) - E(HOMO) small or negative. Total finite-field (approximate) molecular gradient --------------------------------------------------- Gradient 1 -3.771782800197213E-003 Gradient 2 -3.772058051222034E-003 Gradient 3 -3.772418192749837E-003 ************************** *** Output from MINEND *** ************************** Energy converged no Gradient converged no Step converged no Conditions fullfilled 0 Required conditions 2 Totally sym. index 0 Hessian index 0 End of optimization no ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: ::::::::::::::: Optimization Control Center ::::::::::::::: ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: Next geometry (au) ------------------ U 0.0000000000 0.0000000000 0.0000000000 F 1 3.8165537408 0.0000000000 0.0000000000 F 2 -3.8165537408 0.0000000000 0.0000000000 F 1 0.0000000000 3.8165517854 0.0000000000 F 2 0.0000000000 -3.8165517854 0.0000000000 F 1 0.0000000000 0.0000000000 3.8165510495 F 2 0.0000000000 0.0000000000 -3.8165510495 Optimization information ------------------------ Iteration number : 3 End of optimization : F Energy at this geometry is : -28650.647737608604 Energy change from last geom. : -.690342D-03 (the threshold is:0.10D-03) Norm of gradient : 0.461984D-02 (the threshold is:0.10D-03) Norm of step : 0.325331D-01 (the threshold is:0.10D-03) Updated trust radius : 0.500000D+00 Total Hessian index : 0 Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8165537408335726 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8165517854179405 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8165510494642190 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.619492369618 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8165537408 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8165537408 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8165517854 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8165517854 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8165510495 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8165510495 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0196332539 0.0000000000 0.0000000000 F -2.0196332539 0.0000000000 0.0000000000 F 0.0000000000 2.0196322191 0.0000000000 F 0.0000000000 -2.0196322191 0.0000000000 F 0.0000000000 0.0000000000 2.0196318297 F 0.0000000000 0.0000000000 -2.0196318297 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019633 0.000000 F 2 2.019633 4.039267 0.000000 F 1 2.019632 2.856192 2.856192 0.000000 F 2 2.019632 2.856192 2.856192 4.039264 0.000000 F 1 2.019632 2.856192 2.856192 2.856191 2.856191 0.000000 F 2 2.019632 2.856192 2.856192 2.856191 2.856191 4.039264 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019633 bond distance: F 2 U 2.019633 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.619492369618 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.619492369618 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8165537408 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8165537408 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8165517854 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8165517854 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8165510495 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8165510495 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0196332539 0.0000000000 0.0000000000 F -2.0196332539 0.0000000000 0.0000000000 F 0.0000000000 2.0196322191 0.0000000000 F 0.0000000000 -2.0196322191 0.0000000000 F 0.0000000000 0.0000000000 2.0196318297 F 0.0000000000 0.0000000000 -2.0196318297 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019633 0.000000 F 2 2.019633 4.039267 0.000000 F 1 2.019632 2.856192 2.856192 0.000000 F 2 2.019632 2.856192 2.856192 4.039264 0.000000 F 1 2.019632 2.856192 2.856192 2.856191 2.856191 0.000000 F 2 2.019632 2.856192 2.856192 2.856191 2.856191 4.039264 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019633 bond distance: F 2 U 2.019633 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.619492369618 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 29.29 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.76 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Mon Jun 27 00:07:17 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477376085604 * Heading : atomic start for UF6 Mon Jun 27 00:06:50 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min28.570s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134302225193323 number of electrons from numerical integration = 145.9944841493576462 number of electrons from orbital occupations = 146 WARNING: error in the number of electrons = -0.0055158506423538 is larger than 1.0d-3 this can happen when starting from coefficients from a different geometry or it can mean that the quadrature grid is inappropriate time spent in DFT integration = 13.73 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39717 37 -0.02556 E_HOMO...E_LUMO, symmetry 2: 265 -0.36836 266 -0.27313 It. 1 -28650.64155934 2.87D+04 0.00D+00 4.42D-02 5min59.006s LL Mon Jun 27 ########## START ITERATION NO. 2 ########## Mon Jun 27 00:07:48 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min28.234s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0132920847568130 number of electrons from numerical integration = 146.0002990239960070 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39530 37 -0.02546 E_HOMO...E_LUMO, symmetry 2: 265 -0.36722 266 -0.27554 >>> Total wall time: 2min 8.000s, and total CPU time : 5min55.590s ########## END ITERATION NO. 2 ########## Mon Jun 27 00:08:18 2016 It. 2 -28650.64775250 6.19D-03 -5.12D-03 1.19D-02 5min55.590s LL Mon Jun 27 ########## START ITERATION NO. 3 ########## Mon Jun 27 00:08:18 2016 3 *** Differential density matrix. DCOVLP = 1.0005 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 22.67% 45.52% 0.01% 0.00% 5min 6.516s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0215675952564425 number of electrons from numerical integration = 146.0002976665073788 time spent in DFT integration = 13.58 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39568 37 -0.02427 E_HOMO...E_LUMO, symmetry 2: 265 -0.36701 266 -0.27232 >>> Total wall time: 0.00000000s, and total CPU time : 5min32.839s ########## END ITERATION NO. 3 ########## Mon Jun 27 00:08:46 2016 It. 3 -28650.64678233 -9.70D-04 4.64D-02 8.47D-02 DIIS 2 5min32.839s LL Mon Jun 27 ########## START ITERATION NO. 4 ########## Mon Jun 27 00:08:46 2016 4 *** Differential density matrix. DCOVLP = 0.9996 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 22.57% 45.81% 0.01% 0.00% 5min 7.594s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140454605416380 number of electrons from numerical integration = 146.0002985849478705 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27244 >>> Total wall time: 0.00000000s, and total CPU time : 5min32.639s ########## END ITERATION NO. 4 ########## Mon Jun 27 00:09:14 2016 It. 4 -28650.64777261 9.90D-04 -4.03D-02 1.57D-03 DIIS 3 5min32.639s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 00:09:14 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.80% 49.26% 0.01% 0.00% 4min54.266s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0142748302574773 number of electrons from numerical integration = 146.0002986481725600 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02439 E_HOMO...E_LUMO, symmetry 2: 265 -0.36712 266 -0.27237 >>> Total wall time: 0.00000000s, and total CPU time : 5min19.409s ########## END ITERATION NO. 5 ########## Mon Jun 27 00:09:41 2016 It. 5 -28650.64777268 7.58D-08 1.83D-04 1.16D-03 DIIS 4 5min19.409s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 00:09:41 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 27.03% 50.40% 0.02% 0.00% 4min48.914s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140366674418146 number of electrons from numerical integration = 146.0002986550020410 time spent in DFT integration = 13.71 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39581 37 -0.02439 E_HOMO...E_LUMO, symmetry 2: 265 -0.36712 266 -0.27238 >>> Total wall time: 0.00000000s, and total CPU time : 5min14.768s ########## END ITERATION NO. 6 ########## Mon Jun 27 00:10:08 2016 It. 6 -28650.64777290 2.17D-07 -6.05D-04 5.44D-05 DIIS 5 5min14.768s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 00:10:08 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.70% 51.68% 0.03% 0.00% 4min31.516s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0141245651269628 number of electrons from numerical integration = 146.0002986586938505 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02439 E_HOMO...E_LUMO, symmetry 2: 265 -0.36712 266 -0.27238 >>> Total wall time: 2min 8.000s, and total CPU time : 4min56.333s ########## END ITERATION NO. 7 ########## Mon Jun 27 00:10:33 2016 It. 7 -28650.64777290 0.00D+00 1.65D-05 4.27D-05 DIIS 6 4min56.333s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 00:10:33 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 33.34% 51.78% 0.03% 0.00% 4min25.461s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140897420043302 number of electrons from numerical integration = 146.0002986574043291 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02439 E_HOMO...E_LUMO, symmetry 2: 265 -0.36712 266 -0.27238 >>> Total wall time: 0.00000000s, and total CPU time : 4min51.109s ########## END ITERATION NO. 8 ########## Mon Jun 27 00:10:57 2016 It. 8 -28650.64777290 3.53D-10 -7.82D-06 5.77D-06 DIIS 7 4min51.109s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 00:10:57 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 34.73% 51.87% 0.03% 0.00% 4min20.445s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140915426486572 number of electrons from numerical integration = 146.0002986574933743 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02439 E_HOMO...E_LUMO, symmetry 2: 265 -0.36712 266 -0.27238 >>> Total wall time: 0.00000000s, and total CPU time : 4min44.970s ########## END ITERATION NO. 9 ########## Mon Jun 27 00:11:22 2016 It. 9 -28650.64777290 3.64D-12 3.77D-06 9.16D-06 DIIS 8 4min44.970s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 00:11:22 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 35.73% 51.76% 0.04% 0.00% 4min16.586s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140929200183564 number of electrons from numerical integration = 146.0002986575554758 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02439 E_HOMO...E_LUMO, symmetry 2: 265 -0.36712 266 -0.27238 >>> Total wall time: 0.00000000s, and total CPU time : 4min41.509s ########## END ITERATION NO. 10 ########## Mon Jun 27 00:11:45 2016 It. 10 -28650.64777290 2.26D-10 -2.11D-06 2.58D-07 DIIS 9 4min41.509s LL Mon Jun 27 ########## START ITERATION NO. 11 ########## Mon Jun 27 00:11:45 2016 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 44.86% 48.59% 0.11% 0.00% 3min45.672s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140926934855088 number of electrons from numerical integration = 146.0002986575477166 time spent in DFT integration = 13.48 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min10.458s ########## END ITERATION NO. 11 ########## Mon Jun 27 00:12:06 2016 It. 11 -28650.64777290 -4.40D-10 -2.32D-07 2.84D-08 DIIS 9 4min10.458s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64155934 2.87D+04 0.00D+00 4.42D-02 5min59.006s LL Mon Jun 27 It. 2 -28650.64775250 6.19D-03 -5.12D-03 1.19D-02 5min55.590s LL Mon Jun 27 It. 3 -28650.64678233 -9.70D-04 4.64D-02 8.47D-02 DIIS 2 5min32.839s LL Mon Jun 27 It. 4 -28650.64777261 9.90D-04 -4.03D-02 1.57D-03 DIIS 3 5min32.639s LL Mon Jun 27 It. 5 -28650.64777268 7.58D-08 1.83D-04 1.16D-03 DIIS 4 5min19.409s LL Mon Jun 27 It. 6 -28650.64777290 2.17D-07 -6.05D-04 5.44D-05 DIIS 5 5min14.768s LL Mon Jun 27 It. 7 -28650.64777290 0.00D+00 1.65D-05 4.27D-05 DIIS 6 4min56.333s LL Mon Jun 27 It. 8 -28650.64777290 3.53D-10 -7.82D-06 5.77D-06 DIIS 7 4min51.109s LL Mon Jun 27 It. 9 -28650.64777290 3.64D-12 3.77D-06 9.16D-06 DIIS 8 4min44.970s LL Mon Jun 27 It. 10 -28650.64777290 2.26D-10 -2.11D-06 2.58D-07 DIIS 9 4min41.509s LL Mon Jun 27 It. 11 -28650.64777290 -4.40D-10 -2.32D-07 2.84D-08 DIIS 9 4min10.458s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 11 iterations. * Average elapsed time per iteration: LL : 23.27272727s TOTAL ENERGY ------------ Electronic energy : -30164.267265267838 Other contributions to the total energy Nuclear repulsion energy : 1513.619492369618 Sum of all contributions to the energy Total energy : -28650.647772898221 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.303932122 ( 2) -792.603156746 ( 2) -200.333712790 ( 2) -134.958606277 ( 4) -128.449109753 ( 2) -128.448094499 ( 4) -51.216413448 ( 2) -27.796091269 ( 4) -26.259362198 ( 2) -26.256494899 ( 4) -24.343493123 ( 2) -24.343486232 ( 4) -11.542620382 ( 2) -3.999771314 ( 4) -3.704046074 ( 2) -3.702718197 ( 4) -1.883182110 ( 2) -1.119589717 ( 4) -1.104401478 ( 2) -0.475609220 ( 4) -0.453952491 ( 4) -0.451551628 ( 2) -0.434455413 ( 2) -0.396868308 ( 2) -0.395804569 ( 4) * Virtual eigenvalues, f = 0.0000 -0.024394408 ( 4) -0.021670216 ( 2) -0.006320293 ( 2) 0.119316640 ( 4) 0.127934199 ( 2) 0.129564344 ( 4) 0.131536943 ( 2) 0.257703402 ( 4) 0.470489367 ( 2) 0.576038001 ( 4) 0.602400407 ( 2) 0.602728062 ( 4) 0.655661409 ( 4) 0.658441682 ( 2) 0.802224316 ( 4) 0.815256892 ( 2) 0.823558679 ( 4) 0.837290546 ( 2) 0.968020421 ( 4) 0.981895881 ( 2) 1.025107767 ( 2) 1.025275123 ( 4) 1.247016408 ( 4) 1.313762705 ( 2) 1.650474119 ( 2) 1.793893607 ( 4) 2.827957693 ( 4) 2.830495617 ( 2) 2.924223795 ( 2) 2.925632305 ( 4) 2.972571197 ( 2) 3.176671384 ( 4) 3.288717013 ( 4) 3.298448011 ( 2) 3.299174405 ( 4) 3.307137714 ( 2) 3.307343720 ( 4) 3.352458706 ( 2) 3.414630018 ( 4) 3.452494746 ( 2) 3.452551367 ( 4) 3.558626280 ( 2) 3.653542966 ( 4) 3.655929824 ( 2) 3.719429911 ( 4) 3.778907505 ( 2) 3.821738549 ( 2) 3.903935634 ( 2) 3.903937353 ( 2) 4.090440296 ( 2) 4.090656174 ( 4) 4.652549437 ( 2) 4.652551838 ( 2) 5.852027184 ( 4) 6.147523594 ( 2) 7.831641493 ( 2) 10.824624009 ( 4) 10.830956716 ( 2) 10.910174909 ( 2) 10.916125753 ( 4) 11.048243122 ( 2) 11.328279347 ( 4) 12.940300719 ( 4) 13.353562874 ( 2) 13.569924000 ( 4) 27.025530720 ( 4) 27.295704572 ( 2) 36.882745161 ( 2) 38.851042120 ( 4) 40.108891430 ( 2) 40.252610940 ( 4) 41.337543294 ( 4) 41.370357644 ( 2) 41.385791268 ( 2) 41.421055322 ( 4) 41.524458937 ( 2) 41.729347477 ( 4) 105.314778826 ( 4) 108.582208391 ( 2) 108.583358452 ( 4) 109.001305975 ( 4) 109.119825569 ( 2) 141.200540844 ( 2) 190.762709929 ( 2) 190.771114143 ( 4) 191.266284370 ( 2) 191.297226455 ( 4) 191.356763988 ( 2) 191.459603337 ( 4) 263.919905554 ( 4) 271.776997795 ( 2) 271.858991832 ( 4) 395.493536979 ( 4) 395.691072823 ( 2) 451.056191021 ( 2) 624.935146975 ( 4) 643.842488071 ( 2) 643.906105729 ( 4) 1245.165750514 ( 2) 1429.703380470 ( 4) 1442.372868204 ( 4) 1442.538147886 ( 2) 1477.138529764 ( 2) 1477.187037387 ( 4) 3053.241927443 ( 2) 3214.897741373 ( 4) 3339.930834751 ( 2) 3339.965149607 ( 4) 5588.570045291 ( 4) 5588.689187466 ( 2) 6722.623841030 ( 2) 7187.974876696 ( 4) 7531.157535078 ( 2) 7531.179070161 ( 4) 13398.538289186 ( 2) 16236.816937263 ( 4) 17223.633354143 ( 6) 23503.364994399 ( 4) 23503.420874394 ( 2) 24635.923876185 ( 2) 39128.980250782 ( 4) 42422.072945369 ( 6) 42755.381588924 ( 2) 71494.862576903 ( 2) 117124.996154817 ( 2) 190541.631320831 ( 2) 311475.446127206 ( 2) 518823.461881996 ( 2) 898377.951119413 ( 2) 1699492.860082974 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.465839881 ( 2) -625.091520820 ( 4) -187.489726683 ( 2) -155.372060212 ( 4) -45.421102237 ( 2) -37.046758131 ( 4) -24.343489506 ( 6) -14.102896508 ( 2) -14.100165151 ( 4) -13.706166481 ( 2) -13.703687722 ( 4) -13.702162735 ( 2) -9.291911032 ( 2) -7.304940358 ( 4) -1.274421122 ( 2) -1.157241870 ( 4) -1.045718801 ( 2) -0.833117541 ( 4) -0.442070574 ( 2) -0.440983556 ( 4) -0.424961760 ( 4) -0.424831149 ( 2) -0.404697976 ( 2) -0.367123577 ( 4) * Virtual eigenvalues, f = 0.0000 -0.272380547 ( 2) -0.241081038 ( 4) -0.234222061 ( 2) -0.192446569 ( 4) -0.188609845 ( 2) 0.016466632 ( 2) 0.018337915 ( 4) 0.143601980 ( 2) 0.150446972 ( 4) 0.159165326 ( 2) 0.179337937 ( 4) 0.179401746 ( 2) 0.199259715 ( 2) 0.208259177 ( 4) 0.380942327 ( 2) 0.437600560 ( 2) 0.437944970 ( 4) 0.459868908 ( 2) 0.481088768 ( 4) 0.648917824 ( 2) 0.657634663 ( 4) 0.772247859 ( 4) 0.772498182 ( 2) 0.806240829 ( 2) 0.810680580 ( 4) 0.914806882 ( 2) 0.920571436 ( 2) 0.923201989 ( 4) 0.961274032 ( 2) 0.991070839 ( 4) 1.200948075 ( 2) 1.285780969 ( 4) 1.473313041 ( 2) 1.565005364 ( 4) 2.767144881 ( 4) 2.768825516 ( 2) 2.826616207 ( 2) 2.836159798 ( 4) 2.938628513 ( 2) 3.048072719 ( 4) 3.048481495 ( 2) 3.086203631 ( 2) 3.091159124 ( 4) 3.141605071 ( 4) 3.148560204 ( 2) 3.352400986 ( 4) 3.400538884 ( 2) 3.400672808 ( 4) 3.439030372 ( 2) 3.649547000 ( 4) 3.649998301 ( 2) 3.679780560 ( 2) 3.680751551 ( 4) 3.930703378 ( 2) 4.013385894 ( 4) 5.930236185 ( 2) 5.946834386 ( 4) 6.017142039 ( 2) 7.280452438 ( 4) 10.321921640 ( 2) 10.357747512 ( 4) 10.464702792 ( 2) 10.490139849 ( 4) 10.503845919 ( 2) 10.923345361 ( 4) 10.930285949 ( 2) 10.932026445 ( 2) 10.933895917 ( 4) 11.159367019 ( 4) 11.160308912 ( 2) 25.121963781 ( 2) 27.137502506 ( 4) 27.137538794 ( 2) 30.163491426 ( 4) 32.873821531 ( 2) 32.917947813 ( 4) 33.277188421 ( 2) 33.310634614 ( 4) 33.344025699 ( 2) 41.388575567 ( 4) 41.401887906 ( 2) 41.433961597 ( 4) 41.441712869 ( 2) 41.563937465 ( 2) 41.585251099 ( 4) 89.371131092 ( 2) 92.509060540 ( 2) 92.539967201 ( 4) 93.593573871 ( 2) 93.615785090 ( 4) 93.642144674 ( 2) 104.841102187 ( 4) 108.989721842 ( 4) 108.989729652 ( 2) 190.763416792 ( 4) 190.804823691 ( 2) 191.310106521 ( 4) 191.316782675 ( 2) 191.354222909 ( 2) 191.402346646 ( 4) 246.072717785 ( 2) 246.094367578 ( 4) 249.257789501 ( 2) 249.273063332 ( 4) 249.290447562 ( 2) 274.013876027 ( 2) 316.382124034 ( 4) 395.580321313 ( 6) 662.992700227 ( 2) 663.006549402 ( 4) 673.916613025 ( 2) 673.926287049 ( 4) 673.937509883 ( 2) 757.133899782 ( 2) 865.154055274 ( 4) 1442.445841814 ( 6) 1918.684007087 ( 2) 1986.748412417 ( 2) 1986.755442219 ( 4) 2039.940880869 ( 2) 2039.945706127 ( 4) 2039.951479131 ( 2) 2179.347131163 ( 4) 4483.638467867 ( 2) 5089.179218158 ( 4) 5588.622884702 ( 6) 9730.003908282 ( 2) 11078.307083746 ( 4) 19819.342850029 ( 2) 22669.822932703 ( 4) 23503.389796874 ( 6) 38524.178475072 ( 2) 44278.218644929 ( 4) 72926.082839722 ( 2) 84203.494695896 ( 4) 137309.794001494 ( 2) 159111.186912096 ( 4) 262869.945857865 ( 2) 304712.310693013 ( 4) 526740.171772617 ( 2) 604653.470196764 ( 4) 1158295.995783396 ( 2) 1289864.181222574 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27238055 au (symmetry E1u) - E(HOMO) : -0.36712357 au (symmetry E1u) ------------------------------------------ gap : 0.09474302 au * INFO: E(LUMO) - E(HOMO) small or negative. Trust radius increased due to good ratio. Updated trust radius 0.50000 WARNING>>>> Due to limitations of the accuracy of the numerical gradients WARNING>>>> thresholds for convergence of geometry optimization has been reset New thresholds: Gradient norm 0.00010000 Step norm 0.00010000 Energy change 0.00010000 Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8172608476147589 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8165517854179405 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8165510494642190 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.526030240205 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8172608476 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8172608476 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8165517854 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8165517854 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8165510495 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8165510495 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0200074387 0.0000000000 0.0000000000 F -2.0200074387 0.0000000000 0.0000000000 F 0.0000000000 2.0196322191 0.0000000000 F 0.0000000000 -2.0196322191 0.0000000000 F 0.0000000000 0.0000000000 2.0196318297 F 0.0000000000 0.0000000000 -2.0196318297 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.020007 0.000000 F 2 2.020007 4.040015 0.000000 F 1 2.019632 2.856457 2.856457 0.000000 F 2 2.019632 2.856457 2.856457 4.039264 0.000000 F 1 2.019632 2.856456 2.856456 2.856191 2.856191 0.000000 F 2 2.019632 2.856456 2.856456 2.856191 2.856191 4.039264 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.020007 bond distance: F 2 U 2.020007 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.526030240205 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.526030240205 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8172608476 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8172608476 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8165517854 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8165517854 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8165510495 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8165510495 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0200074387 0.0000000000 0.0000000000 F -2.0200074387 0.0000000000 0.0000000000 F 0.0000000000 2.0196322191 0.0000000000 F 0.0000000000 -2.0196322191 0.0000000000 F 0.0000000000 0.0000000000 2.0196318297 F 0.0000000000 0.0000000000 -2.0196318297 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.020007 0.000000 F 2 2.020007 4.040015 0.000000 F 1 2.019632 2.856457 2.856457 0.000000 F 2 2.019632 2.856457 2.856457 4.039264 0.000000 F 1 2.019632 2.856456 2.856456 2.856191 2.856191 0.000000 F 2 2.019632 2.856456 2.856456 2.856191 2.856191 4.039264 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.020007 bond distance: F 2 U 2.020007 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.526030240205 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.22 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 29.74 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 38.75 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Mon Jun 27 00:12:13 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477728986611 * Heading : atomic start for UF6 Mon Jun 27 00:11:45 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.72% 39.52% 0.01% 0.00% 5min28.812s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137645943183315 number of electrons from numerical integration = 146.0000658519695378 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39586 37 -0.02452 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27246 It. 1 -28650.64752530 2.87D+04 0.00D+00 2.36D-03 5min59.524s LL Mon Jun 27 ########## START ITERATION NO. 2 ########## Mon Jun 27 00:12:44 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min28.258s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137634468574106 number of electrons from numerical integration = 146.0002979900017124 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39571 37 -0.02450 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27255 >>> Total wall time: 2min 8.000s, and total CPU time : 5min55.874s ########## END ITERATION NO. 2 ########## Mon Jun 27 00:13:14 2016 It. 2 -28650.64777273 2.47D-04 3.48D-04 9.64D-04 5min55.874s LL Mon Jun 27 ########## START ITERATION NO. 3 ########## Mon Jun 27 00:13:14 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.40% 48.48% 0.01% 0.00% 4min55.633s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140666535199898 number of electrons from numerical integration = 146.0002979374754375 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39577 37 -0.02443 E_HOMO...E_LUMO, symmetry 2: 265 -0.36714 266 -0.27238 >>> Total wall time: 0.00000000s, and total CPU time : 5min21.327s ########## END ITERATION NO. 3 ########## Mon Jun 27 00:13:41 2016 It. 3 -28650.64776967 -3.07D-06 1.78D-03 4.54D-03 DIIS 2 5min21.327s LL Mon Jun 27 ########## START ITERATION NO. 4 ########## Mon Jun 27 00:13:41 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.45% 48.87% 0.01% 0.00% 4min55.344s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0136868182493117 number of electrons from numerical integration = 146.0002979860399250 time spent in DFT integration = 13.75 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 5min20.391s ########## END ITERATION NO. 4 ########## Mon Jun 27 00:14:08 2016 It. 4 -28650.64777263 2.96D-06 -2.12D-03 1.38D-03 DIIS 3 5min20.391s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 00:14:08 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.70% 50.25% 0.01% 0.00% 4min49.812s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0138009957081522 number of electrons from numerical integration = 146.0002979724823149 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 5min16.690s ########## END ITERATION NO. 5 ########## Mon Jun 27 00:14:35 2016 It. 5 -28650.64777291 2.86D-07 6.23D-04 1.85D-04 DIIS 4 5min16.690s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 00:14:35 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.09% 51.45% 0.02% 0.00% 4min40.555s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137961707970362 number of electrons from numerical integration = 146.0002979751758687 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 2min 8.000s, and total CPU time : 5min 7.160s ########## END ITERATION NO. 6 ########## Mon Jun 27 00:15:00 2016 It. 6 -28650.64777292 5.79D-09 -4.76D-05 4.07D-05 DIIS 5 5min 7.160s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 00:15:00 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.54% 51.95% 0.03% 0.00% 4min28.539s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137914123639575 number of electrons from numerical integration = 146.0002979754947603 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 4min54.858s ########## END ITERATION NO. 7 ########## Mon Jun 27 00:15:25 2016 It. 7 -28650.64777292 1.67D-10 -1.50D-05 1.76D-06 DIIS 6 4min54.858s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 00:15:25 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 38.32% 51.41% 0.04% 0.00% 4min 7.586s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137935459009668 number of electrons from numerical integration = 146.0002979755455499 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 4min31.308s ########## END ITERATION NO. 8 ########## Mon Jun 27 00:15:48 2016 It. 8 -28650.64777292 -9.09D-11 9.92D-07 9.15D-07 DIIS 7 4min31.308s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 00:15:48 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 42.30% 49.76% 0.08% 0.00% 3min54.461s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137924034231673 number of electrons from numerical integration = 146.0002979755147123 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 4min19.263s ########## END ITERATION NO. 9 ########## Mon Jun 27 00:16:10 2016 It. 9 -28650.64777292 -4.00D-11 -2.22D-07 3.48D-07 DIIS 8 4min19.263s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 00:16:10 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 45.70% 48.06% 0.10% 0.00% 3min42.586s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137925728072332 number of electrons from numerical integration = 146.0002979755252284 time spent in DFT integration = 13.64 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min 6.532s ########## END ITERATION NO. 10 ########## Mon Jun 27 00:16:31 2016 It. 10 -28650.64777292 1.56D-10 -1.81D-07 4.62D-08 DIIS 8 4min 6.532s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64752530 2.87D+04 0.00D+00 2.36D-03 5min59.524s LL Mon Jun 27 It. 2 -28650.64777273 2.47D-04 3.48D-04 9.64D-04 5min55.874s LL Mon Jun 27 It. 3 -28650.64776967 -3.07D-06 1.78D-03 4.54D-03 DIIS 2 5min21.327s LL Mon Jun 27 It. 4 -28650.64777263 2.96D-06 -2.12D-03 1.38D-03 DIIS 3 5min20.391s LL Mon Jun 27 It. 5 -28650.64777291 2.86D-07 6.23D-04 1.85D-04 DIIS 4 5min16.690s LL Mon Jun 27 It. 6 -28650.64777292 5.79D-09 -4.76D-05 4.07D-05 DIIS 5 5min 7.160s LL Mon Jun 27 It. 7 -28650.64777292 1.67D-10 -1.50D-05 1.76D-06 DIIS 6 4min54.858s LL Mon Jun 27 It. 8 -28650.64777292 -9.09D-11 9.92D-07 9.15D-07 DIIS 7 4min31.308s LL Mon Jun 27 It. 9 -28650.64777292 -4.00D-11 -2.22D-07 3.48D-07 DIIS 8 4min19.263s LL Mon Jun 27 It. 10 -28650.64777292 1.56D-10 -1.81D-07 4.62D-08 DIIS 8 4min 6.532s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30164.173803159141 Other contributions to the total energy Nuclear repulsion energy : 1513.526030240205 Sum of all contributions to the energy Total energy : -28650.647772918936 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.303990540 ( 2) -792.603213962 ( 2) -200.333768438 ( 2) -134.958662857 ( 2) -134.958661253 ( 2) -128.449165388 ( 2) -128.448151289 ( 2) -128.448149244 ( 2) -51.216468433 ( 2) -27.796148011 ( 2) -27.796144227 ( 2) -26.259416722 ( 2) -26.256552133 ( 2) -26.256547562 ( 2) -24.343533606 ( 2) -24.343528835 ( 2) -24.343420752 ( 2) -11.542673485 ( 2) -3.999824570 ( 2) -3.999821335 ( 2) -3.704097915 ( 2) -3.702771566 ( 2) -3.702767082 ( 2) -1.883217063 ( 2) -1.119627393 ( 2) -1.119526822 ( 2) -1.104401486 ( 2) -0.475646779 ( 2) -0.475551341 ( 2) -0.453962956 ( 2) -0.453908383 ( 2) -0.451534347 ( 2) -0.434463269 ( 2) -0.396867753 ( 2) -0.395822028 ( 2) -0.395783980 ( 2) * Virtual eigenvalues, f = 0.0000 -0.024463492 ( 2) -0.024441196 ( 2) -0.021680701 ( 2) -0.006377624 ( 2) 0.119298892 ( 2) 0.119305906 ( 2) 0.127917138 ( 2) 0.129558642 ( 2) 0.129570494 ( 2) 0.131537131 ( 2) 0.257524472 ( 2) 0.257671018 ( 2) 0.470488381 ( 2) 0.576023373 ( 2) 0.576026013 ( 2) 0.602390249 ( 2) 0.602713115 ( 2) 0.602723357 ( 2) 0.655655853 ( 2) 0.655685186 ( 2) 0.658451724 ( 2) 0.802216800 ( 2) 0.802222843 ( 2) 0.815247896 ( 2) 0.823556470 ( 2) 0.823597356 ( 2) 0.837349285 ( 2) 0.967947678 ( 2) 0.967982648 ( 2) 0.981837805 ( 2) 1.025011715 ( 2) 1.025159469 ( 2) 1.025220269 ( 2) 1.246884812 ( 2) 1.247008008 ( 2) 1.313690919 ( 2) 1.650334989 ( 2) 1.793598976 ( 2) 1.793871161 ( 2) 2.827932677 ( 2) 2.827944954 ( 2) 2.830475490 ( 2) 2.924185450 ( 2) 2.925590996 ( 2) 2.925596983 ( 2) 2.972584571 ( 2) 3.176577131 ( 2) 3.176647250 ( 2) 3.288657492 ( 2) 3.288687624 ( 2) 3.298419830 ( 2) 3.299127436 ( 2) 3.299163417 ( 2) 3.307080460 ( 2) 3.307283573 ( 2) 3.307289717 ( 2) 3.352464848 ( 2) 3.414628985 ( 2) 3.414799587 ( 2) 3.452454137 ( 2) 3.452509072 ( 2) 3.452510589 ( 2) 3.558441452 ( 2) 3.653427776 ( 2) 3.653462933 ( 2) 3.655857824 ( 2) 3.719388855 ( 2) 3.719407742 ( 2) 3.779021943 ( 2) 3.821685630 ( 2) 3.903800124 ( 2) 3.904309821 ( 2) 4.090215251 ( 2) 4.090390830 ( 2) 4.090576756 ( 2) 4.651782675 ( 2) 4.652489861 ( 2) 5.851753521 ( 2) 5.851989907 ( 2) 6.147441911 ( 2) 7.831257132 ( 2) 10.824590564 ( 2) 10.824603173 ( 2) 10.830929357 ( 2) 10.910129648 ( 2) 10.916077423 ( 2) 10.916083558 ( 2) 11.048226786 ( 2) 11.328025984 ( 2) 11.328234789 ( 2) 12.940201873 ( 2) 12.940241740 ( 2) 13.353493113 ( 2) 13.569760019 ( 2) 13.569871604 ( 2) 27.025315224 ( 2) 27.025489483 ( 2) 27.295591249 ( 2) 36.882434118 ( 2) 38.850947220 ( 2) 38.850985073 ( 2) 40.108825599 ( 2) 40.252493108 ( 2) 40.252556904 ( 2) 41.337505611 ( 2) 41.337531474 ( 2) 41.370333230 ( 2) 41.385752924 ( 2) 41.421011174 ( 2) 41.421022115 ( 2) 41.524444602 ( 2) 41.729177097 ( 2) 41.729302489 ( 2) 105.314700008 ( 2) 105.314722178 ( 2) 108.582142465 ( 2) 108.583306169 ( 2) 108.583334262 ( 2) 109.001047838 ( 2) 109.001260871 ( 2) 109.119718507 ( 2) 141.200264246 ( 2) 190.762684027 ( 2) 190.771070044 ( 2) 190.771095471 ( 2) 191.266266932 ( 2) 191.297181763 ( 2) 191.297215891 ( 2) 191.356745953 ( 2) 191.459509126 ( 2) 191.459558526 ( 2) 263.919826846 ( 2) 263.919848933 ( 2) 271.776933573 ( 2) 271.858908382 ( 2) 271.858936410 ( 2) 395.493383569 ( 2) 395.493494201 ( 2) 395.690977117 ( 2) 451.055942276 ( 2) 624.935073244 ( 2) 624.935089864 ( 2) 643.842425142 ( 2) 643.906028711 ( 2) 643.906049464 ( 2) 1245.165529462 ( 2) 1429.703311408 ( 4) 1442.372744537 ( 4) 1442.538065893 ( 2) 1477.138467788 ( 2) 1477.186964943 ( 4) 3053.241735716 ( 2) 3214.897674852 ( 4) 3339.930773605 ( 2) 3339.965081524 ( 4) 5588.569964687 ( 4) 5588.689126599 ( 2) 6722.623680006 ( 2) 7187.974813052 ( 4) 7531.157474827 ( 2) 7531.179005595 ( 4) 13398.538156535 ( 2) 16236.816876084 ( 4) 17223.633294707 ( 6) 23503.364952596 ( 4) 23503.420842550 ( 2) 24635.923766602 ( 2) 39128.980191220 ( 4) 42422.072886392 ( 6) 42755.381496400 ( 2) 71494.862496258 ( 2) 117124.996082146 ( 2) 190541.631253359 ( 2) 311475.446062997 ( 2) 518823.461819846 ( 2) 898377.951058575 ( 2) 1699492.860023162 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.465897337 ( 2) -625.091578095 ( 4) -187.489782429 ( 2) -155.372116928 ( 2) -155.372114672 ( 2) -45.421157231 ( 2) -37.046814908 ( 2) -37.046811060 ( 2) -24.343532114 ( 4) -24.343421741 ( 2) -14.102950973 ( 2) -14.100222308 ( 2) -14.100217709 ( 2) -13.706220873 ( 2) -13.703743080 ( 2) -13.703741852 ( 2) -13.702217707 ( 2) -9.291963975 ( 2) -7.304993572 ( 2) -7.304992047 ( 2) -1.274416449 ( 2) -1.157280391 ( 2) -1.157151116 ( 2) -1.045753680 ( 2) -0.833165114 ( 2) -0.833154758 ( 2) -0.442062211 ( 2) -0.440982341 ( 2) -0.440965551 ( 2) -0.424976401 ( 2) -0.424937659 ( 2) -0.424814306 ( 2) -0.404707500 ( 2) -0.367152552 ( 2) -0.367150240 ( 2) * Virtual eigenvalues, f = 0.0000 -0.272426756 ( 2) -0.241139752 ( 2) -0.241128486 ( 2) -0.234271727 ( 2) -0.192528801 ( 2) -0.192497704 ( 2) -0.188672502 ( 2) 0.016463210 ( 2) 0.018332690 ( 2) 0.018337637 ( 2) 0.143587708 ( 2) 0.150436099 ( 2) 0.150439763 ( 2) 0.159159663 ( 2) 0.179334486 ( 2) 0.179336602 ( 2) 0.179399408 ( 2) 0.199255635 ( 2) 0.208248868 ( 2) 0.208262448 ( 2) 0.380937044 ( 2) 0.437578434 ( 2) 0.437912157 ( 2) 0.437935752 ( 2) 0.459843560 ( 2) 0.481054556 ( 2) 0.481078736 ( 2) 0.648913124 ( 2) 0.657623308 ( 2) 0.657636656 ( 2) 0.772235071 ( 4) 0.772485982 ( 2) 0.806221457 ( 2) 0.810659863 ( 2) 0.810668510 ( 2) 0.914796109 ( 2) 0.920541644 ( 2) 0.923167645 ( 2) 0.923176511 ( 2) 0.961258491 ( 2) 0.991044005 ( 2) 0.991084950 ( 2) 1.200759403 ( 2) 1.285519765 ( 2) 1.285737290 ( 2) 1.473320478 ( 2) 1.564928404 ( 2) 1.564980389 ( 2) 2.767060178 ( 2) 2.767189032 ( 2) 2.768824342 ( 2) 2.826529764 ( 2) 2.836061307 ( 2) 2.836084966 ( 2) 2.938603595 ( 2) 3.048041424 ( 2) 3.048063603 ( 2) 3.048461817 ( 2) 3.086208294 ( 2) 3.091137720 ( 2) 3.091185154 ( 2) 3.141482873 ( 2) 3.141578655 ( 2) 3.148494284 ( 2) 3.352364313 ( 2) 3.352450322 ( 2) 3.400522538 ( 2) 3.400630871 ( 2) 3.400752057 ( 2) 3.438995948 ( 2) 3.649289164 ( 2) 3.649515190 ( 2) 3.649892241 ( 2) 3.679723514 ( 2) 3.680683466 ( 2) 3.680706230 ( 2) 3.930574997 ( 2) 4.013217839 ( 2) 4.013322047 ( 2) 5.930234005 ( 2) 5.946775223 ( 2) 5.946894958 ( 2) 6.017011848 ( 2) 7.280203815 ( 2) 7.280401688 ( 2) 10.321870659 ( 2) 10.357692938 ( 2) 10.357728629 ( 2) 10.464651176 ( 2) 10.490074303 ( 2) 10.490130140 ( 2) 10.503822906 ( 2) 10.923307869 ( 2) 10.923322072 ( 2) 10.930259604 ( 2) 10.931998831 ( 2) 10.933841193 ( 2) 10.933891919 ( 2) 11.159161767 ( 2) 11.159322336 ( 2) 11.160193629 ( 2) 25.121808403 ( 2) 27.137446507 ( 2) 27.137468681 ( 2) 27.137623256 ( 2) 30.163234139 ( 2) 30.163438263 ( 2) 32.873767401 ( 2) 32.917893765 ( 2) 32.917899818 ( 2) 33.277134331 ( 2) 33.310576850 ( 2) 33.310588408 ( 2) 33.343976357 ( 2) 41.388536989 ( 2) 41.388540224 ( 2) 41.401856813 ( 2) 41.433910920 ( 2) 41.433948354 ( 2) 41.441684364 ( 2) 41.563862123 ( 2) 41.585167293 ( 2) 41.585203425 ( 2) 89.370986462 ( 2) 92.509005208 ( 2) 92.539912578 ( 4) 93.593518680 ( 2) 93.615726589 ( 2) 93.615733632 ( 2) 93.642091602 ( 2) 104.840872040 ( 2) 104.841048297 ( 2) 108.989667251 ( 2) 108.989672252 ( 2) 108.989819332 ( 2) 190.763373415 ( 2) 190.763392806 ( 2) 190.804796888 ( 2) 191.310056877 ( 2) 191.310105949 ( 2) 191.316760027 ( 2) 191.354171811 ( 2) 191.402302139 ( 2) 191.402307539 ( 2) 246.072661915 ( 2) 246.094312394 ( 4) 249.257733764 ( 2) 249.273005005 ( 2) 249.273010583 ( 2) 249.290393265 ( 2) 274.013745826 ( 2) 316.381922522 ( 2) 316.382069274 ( 2) 395.580268442 ( 4) 395.580409058 ( 2) 662.992643765 ( 2) 663.006493474 ( 4) 673.916556648 ( 2) 673.926229029 ( 2) 673.926232671 ( 2) 673.937454597 ( 2) 757.133783299 ( 2) 865.153881982 ( 2) 865.153999242 ( 2) 1442.445790906 ( 6) 1918.683903484 ( 2) 1986.748355143 ( 2) 1986.755385067 ( 4) 2039.940823624 ( 2) 2039.945648111 ( 4) 2039.951422552 ( 2) 2179.346984055 ( 4) 4483.638376230 ( 2) 5089.179095322 ( 4) 5588.622836481 ( 6) 9730.003827355 ( 2) 11078.306982620 ( 4) 19819.342777708 ( 2) 22669.822848769 ( 4) 23503.389752354 ( 6) 38524.178408739 ( 2) 44278.218572606 ( 4) 72926.082777017 ( 2) 84203.494630364 ( 4) 137309.793940747 ( 2) 159111.186850116 ( 4) 262869.945798085 ( 2) 304712.310632736 ( 4) 526740.171713303 ( 2) 604653.470137272 ( 4) 1158295.995724350 ( 2) 1289864.181163508 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27242676 au (symmetry E1u) - E(HOMO) : -0.36715024 au (symmetry E1u) ------------------------------------------ gap : 0.09472348 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8158466340523858 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8165517854179405 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8165510494642190 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.712986046167 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8158466341 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8158466341 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8165517854 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8165517854 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8165510495 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8165510495 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0192590691 0.0000000000 0.0000000000 F -2.0192590691 0.0000000000 0.0000000000 F 0.0000000000 2.0196322191 0.0000000000 F 0.0000000000 -2.0196322191 0.0000000000 F 0.0000000000 0.0000000000 2.0196318297 F 0.0000000000 0.0000000000 -2.0196318297 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019259 0.000000 F 2 2.019259 4.038518 0.000000 F 1 2.019632 2.855927 2.855927 0.000000 F 2 2.019632 2.855927 2.855927 4.039264 0.000000 F 1 2.019632 2.855927 2.855927 2.856191 2.856191 0.000000 F 2 2.019632 2.855927 2.855927 2.856191 2.856191 4.039264 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019259 bond distance: F 2 U 2.019259 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.712986046167 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.712986046167 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8158466341 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8158466341 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8165517854 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8165517854 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8165510495 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8165510495 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0192590691 0.0000000000 0.0000000000 F -2.0192590691 0.0000000000 0.0000000000 F 0.0000000000 2.0196322191 0.0000000000 F 0.0000000000 -2.0196322191 0.0000000000 F 0.0000000000 0.0000000000 2.0196318297 F 0.0000000000 0.0000000000 -2.0196318297 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019259 0.000000 F 2 2.019259 4.038518 0.000000 F 1 2.019632 2.855927 2.855927 0.000000 F 2 2.019632 2.855927 2.855927 4.039264 0.000000 F 1 2.019632 2.855927 2.855927 2.856191 2.856191 0.000000 F 2 2.019632 2.855927 2.855927 2.856191 2.856191 4.039264 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019259 bond distance: F 2 U 2.019259 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.712986046167 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 28.92 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.33 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Mon Jun 27 00:16:38 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477729187791 * Heading : atomic start for UF6 Mon Jun 27 00:16:10 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min29.734s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0144488170867589 number of electrons from numerical integration = 146.0007632456934061 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39568 37 -0.02427 E_HOMO...E_LUMO, symmetry 2: 265 -0.36698 266 -0.27227 It. 1 -28650.64826857 2.87D+04 0.00D+00 4.71D-03 6min 0.672s LL Mon Jun 27 ########## START ITERATION NO. 2 ########## Mon Jun 27 00:17:09 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min28.422s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0144519750758718 number of electrons from numerical integration = 146.0002992968829005 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39569 37 -0.02428 E_HOMO...E_LUMO, symmetry 2: 265 -0.36704 266 -0.27209 >>> Total wall time: 2min 8.000s, and total CPU time : 5min54.067s ########## END ITERATION NO. 2 ########## Mon Jun 27 00:17:39 2016 It. 2 -28650.64777190 -4.97D-04 -6.95D-04 1.93D-03 5min54.067s LL Mon Jun 27 ########## START ITERATION NO. 3 ########## Mon Jun 27 00:17:39 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.64% 47.71% 0.01% 0.00% 4min58.852s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0138506738956039 number of electrons from numerical integration = 146.0002994038710540 time spent in DFT integration = 13.73 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39575 37 -0.02438 E_HOMO...E_LUMO, symmetry 2: 265 -0.36710 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.142s ########## END ITERATION NO. 3 ########## Mon Jun 27 00:18:06 2016 It. 3 -28650.64775975 -1.22D-05 -3.54D-03 9.04D-03 DIIS 2 5min24.142s LL Mon Jun 27 ########## START ITERATION NO. 4 ########## Mon Jun 27 00:18:06 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.61% 48.15% 0.01% 0.00% 4min58.508s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0146031854134208 number of electrons from numerical integration = 146.0002993051759290 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36710 266 -0.27233 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.249s ########## END ITERATION NO. 4 ########## Mon Jun 27 00:18:33 2016 It. 4 -28650.64777147 1.17D-05 4.22D-03 2.75D-03 DIIS 3 5min24.249s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 00:18:33 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.90% 49.48% 0.01% 0.00% 4min53.211s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143755935552008 number of electrons from numerical integration = 146.0002993322399334 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36709 266 -0.27233 >>> Total wall time: 0.00000000s, and total CPU time : 5min20.015s ########## END ITERATION NO. 5 ########## Mon Jun 27 00:19:00 2016 It. 5 -28650.64777261 1.14D-06 -1.24D-03 3.68D-04 DIIS 4 5min20.015s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 00:19:00 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.07% 50.92% 0.01% 0.00% 4min44.734s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143865868661806 number of electrons from numerical integration = 146.0002993268730052 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36709 266 -0.27233 >>> Total wall time: 0.00000000s, and total CPU time : 5min 9.332s ########## END ITERATION NO. 6 ########## Mon Jun 27 00:19:26 2016 It. 6 -28650.64777264 2.31D-08 9.49D-05 7.98D-05 DIIS 5 5min 9.332s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 00:19:26 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.22% 51.80% 0.02% 0.00% 4min33.258s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143951515606204 number of electrons from numerical integration = 146.0002993262103246 time spent in DFT integration = 13.56 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36709 266 -0.27233 >>> Total wall time: 2min 8.000s, and total CPU time : 4min57.916s ########## END ITERATION NO. 7 ########## Mon Jun 27 00:19:52 2016 It. 7 -28650.64777264 1.11D-09 2.93D-05 3.58D-06 DIIS 6 4min57.916s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 00:19:52 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.67% 51.77% 0.03% 0.00% 4min13.828s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143913461896545 number of electrons from numerical integration = 146.0002993261282427 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36709 266 -0.27233 >>> Total wall time: 0.00000000s, and total CPU time : 4min38.898s ########## END ITERATION NO. 8 ########## Mon Jun 27 00:20:15 2016 It. 8 -28650.64777264 -7.64D-11 -2.02D-06 1.69D-06 DIIS 7 4min38.898s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 00:20:15 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.16% 50.72% 0.06% 0.00% 4min 1.109s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143934908327310 number of electrons from numerical integration = 146.0002993261856830 time spent in DFT integration = 13.60 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36709 266 -0.27233 >>> Total wall time: 0.00000000s, and total CPU time : 4min25.379s ########## END ITERATION NO. 9 ########## Mon Jun 27 00:20:38 2016 It. 9 -28650.64777264 9.09D-11 4.46D-07 6.83D-07 DIIS 8 4min25.379s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 00:20:38 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.52% 49.24% 0.09% 0.00% 3min49.688s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143930971119062 number of electrons from numerical integration = 146.0002993261632298 time spent in DFT integration = 13.65 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min15.089s ########## END ITERATION NO. 10 ########## Mon Jun 27 00:20:59 2016 It. 10 -28650.64777264 -3.09D-10 2.09D-07 9.36D-08 DIIS 8 4min15.089s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64826857 2.87D+04 0.00D+00 4.71D-03 6min 0.672s LL Mon Jun 27 It. 2 -28650.64777190 -4.97D-04 -6.95D-04 1.93D-03 5min54.067s LL Mon Jun 27 It. 3 -28650.64775975 -1.22D-05 -3.54D-03 9.04D-03 DIIS 2 5min24.142s LL Mon Jun 27 It. 4 -28650.64777147 1.17D-05 4.22D-03 2.75D-03 DIIS 3 5min24.249s LL Mon Jun 27 It. 5 -28650.64777261 1.14D-06 -1.24D-03 3.68D-04 DIIS 4 5min20.015s LL Mon Jun 27 It. 6 -28650.64777264 2.31D-08 9.49D-05 7.98D-05 DIIS 5 5min 9.332s LL Mon Jun 27 It. 7 -28650.64777264 1.11D-09 2.93D-05 3.58D-06 DIIS 6 4min57.916s LL Mon Jun 27 It. 8 -28650.64777264 -7.64D-11 -2.02D-06 1.69D-06 DIIS 7 4min38.898s LL Mon Jun 27 It. 9 -28650.64777264 9.09D-11 4.46D-07 6.83D-07 DIIS 8 4min25.379s LL Mon Jun 27 It. 10 -28650.64777264 -3.09D-10 2.09D-07 9.36D-08 DIIS 8 4min15.089s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30164.360758684463 Other contributions to the total energy Nuclear repulsion energy : 1513.712986046167 Sum of all contributions to the energy Total energy : -28650.647772638295 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.303873602 ( 2) -792.603099426 ( 2) -200.333657036 ( 2) -134.958551184 ( 2) -134.958549589 ( 2) -128.449054012 ( 2) -128.448039635 ( 2) -128.448037601 ( 2) -51.216358362 ( 2) -27.796038186 ( 2) -27.796034423 ( 2) -26.259307573 ( 2) -26.256442106 ( 2) -26.256437559 ( 2) -24.343555713 ( 2) -24.343448184 ( 2) -24.343443610 ( 2) -11.542567184 ( 2) -3.999721190 ( 2) -3.999717972 ( 2) -3.703994153 ( 2) -3.702669202 ( 2) -3.702664740 ( 2) -1.883147129 ( 2) -1.119652477 ( 2) -1.119552015 ( 2) -1.104400972 ( 2) -0.475666640 ( 2) -0.475571635 ( 2) -0.453996433 ( 2) -0.453943168 ( 2) -0.451567941 ( 2) -0.434447400 ( 2) -0.396870008 ( 2) -0.395824766 ( 2) -0.395785816 ( 2) * Virtual eigenvalues, f = 0.0000 -0.024347465 ( 2) -0.024325270 ( 2) -0.021659740 ( 2) -0.006262893 ( 2) 0.119327422 ( 2) 0.119334193 ( 2) 0.127951327 ( 2) 0.129558275 ( 2) 0.129569980 ( 2) 0.131536823 ( 2) 0.257736788 ( 2) 0.257882550 ( 2) 0.470490372 ( 2) 0.576050010 ( 2) 0.576052633 ( 2) 0.602410206 ( 2) 0.602732804 ( 2) 0.602743342 ( 2) 0.655637809 ( 2) 0.655666655 ( 2) 0.658431945 ( 2) 0.802225797 ( 2) 0.802231705 ( 2) 0.815265911 ( 2) 0.823520015 ( 2) 0.823560906 ( 2) 0.837231948 ( 2) 0.968058333 ( 2) 0.968093117 ( 2) 0.981953990 ( 2) 1.025187291 ( 2) 1.025347096 ( 2) 1.025391020 ( 2) 1.247025633 ( 2) 1.247147948 ( 2) 1.313834645 ( 2) 1.650613275 ( 2) 1.793917889 ( 2) 1.794187998 ( 2) 2.827970549 ( 2) 2.827982678 ( 2) 2.830515824 ( 2) 2.924262105 ( 2) 2.925667694 ( 2) 2.925673594 ( 2) 2.972557687 ( 2) 3.176695977 ( 2) 3.176765089 ( 2) 3.288746639 ( 2) 3.288776953 ( 2) 3.298474835 ( 2) 3.299187094 ( 2) 3.299221485 ( 2) 3.307194874 ( 2) 3.307398046 ( 2) 3.307404003 ( 2) 3.352452540 ( 2) 3.414460839 ( 2) 3.414631112 ( 2) 3.452535334 ( 2) 3.452592220 ( 2) 3.452593680 ( 2) 3.558811351 ( 2) 3.653622953 ( 2) 3.653657645 ( 2) 3.656001777 ( 2) 3.719452056 ( 2) 3.719471159 ( 2) 3.778787853 ( 2) 3.821791585 ( 2) 3.903572360 ( 2) 3.904071379 ( 2) 4.090573585 ( 2) 4.090828454 ( 2) 4.090921643 ( 2) 4.652613783 ( 2) 4.653316167 ( 2) 5.852066054 ( 2) 5.852301170 ( 2) 6.147605335 ( 2) 7.832026521 ( 2) 10.824644970 ( 2) 10.824657460 ( 2) 10.830984124 ( 2) 10.910220154 ( 2) 10.916168001 ( 2) 10.916174070 ( 2) 11.048259407 ( 2) 11.328325321 ( 2) 11.328532582 ( 2) 12.940360056 ( 2) 12.940399756 ( 2) 13.353632745 ( 2) 13.569977216 ( 2) 13.570088456 ( 2) 27.025573131 ( 2) 27.025746459 ( 2) 27.295817969 ( 2) 36.883056988 ( 2) 38.851099528 ( 2) 38.851137271 ( 2) 40.108957398 ( 2) 40.252665492 ( 2) 40.252729148 ( 2) 41.337555285 ( 2) 41.337580989 ( 2) 41.370382061 ( 2) 41.385829614 ( 2) 41.421088601 ( 2) 41.421099478 ( 2) 41.524473195 ( 2) 41.729393317 ( 2) 41.729517615 ( 2) 105.314835740 ( 2) 105.314857889 ( 2) 108.582274430 ( 2) 108.583383219 ( 2) 108.583410864 ( 2) 109.001352526 ( 2) 109.001564026 ( 2) 109.119932874 ( 2) 141.200818172 ( 2) 190.762735620 ( 2) 190.771133155 ( 2) 190.771158258 ( 2) 191.266301754 ( 2) 191.297237293 ( 2) 191.297271163 ( 2) 191.356781988 ( 2) 191.459648491 ( 2) 191.459697481 ( 2) 263.919962447 ( 2) 263.919984488 ( 2) 271.777062189 ( 2) 271.859047545 ( 2) 271.859075532 ( 2) 395.493580506 ( 2) 395.493690554 ( 2) 395.691168576 ( 2) 451.056440392 ( 2) 624.935204321 ( 2) 624.935220910 ( 2) 643.842551168 ( 2) 643.906162238 ( 2) 643.906182966 ( 2) 1245.165972075 ( 2) 1429.703438404 ( 4) 1442.372911330 ( 4) 1442.538229912 ( 2) 1477.138591893 ( 2) 1477.187094731 ( 4) 3053.242119576 ( 2) 3214.897799752 ( 4) 3339.930896023 ( 2) 3339.965207579 ( 4) 5588.570087859 ( 4) 5588.689248351 ( 2) 6722.624002354 ( 2) 7187.974935251 ( 4) 7531.157595437 ( 2) 7531.179128458 ( 4) 13398.538422053 ( 2) 16236.816995903 ( 4) 17223.633413684 ( 6) 23503.365016944 ( 4) 23503.420906263 ( 2) 24635.923985920 ( 2) 39128.980309568 ( 4) 42422.073004445 ( 6) 42755.381681560 ( 2) 71494.862657665 ( 2) 117124.996227646 ( 2) 190541.631388482 ( 2) 311475.446191482 ( 2) 518823.461944089 ( 2) 898377.951180060 ( 2) 1699492.860142695 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.465782320 ( 2) -625.091463542 ( 4) -187.489670830 ( 2) -155.372005633 ( 2) -155.372003389 ( 2) -45.421047141 ( 2) -37.046705078 ( 2) -37.046701251 ( 2) -24.343556486 ( 2) -24.343446886 ( 4) -14.102841943 ( 2) -14.100112463 ( 2) -14.100107890 ( 2) -13.706111988 ( 2) -13.703633494 ( 2) -13.703632262 ( 2) -13.702107651 ( 2) -9.291857995 ( 2) -7.304888571 ( 2) -7.304887055 ( 2) -1.274425928 ( 2) -1.157331751 ( 2) -1.157203316 ( 2) -1.045683860 ( 2) -0.833080231 ( 2) -0.833069951 ( 2) -0.442079212 ( 2) -0.441001627 ( 2) -0.440985159 ( 2) -0.424985459 ( 2) -0.424965054 ( 2) -0.424829729 ( 2) -0.404688255 ( 2) -0.367096824 ( 2) -0.367094532 ( 2) * Virtual eigenvalues, f = 0.0000 -0.272334280 ( 2) -0.241033461 ( 2) -0.241022256 ( 2) -0.234172331 ( 2) -0.192395165 ( 2) -0.192364408 ( 2) -0.188546918 ( 2) 0.016470037 ( 2) 0.018338237 ( 2) 0.018343139 ( 2) 0.143616244 ( 2) 0.150454207 ( 2) 0.150457836 ( 2) 0.159170989 ( 2) 0.179339281 ( 2) 0.179341311 ( 2) 0.179404157 ( 2) 0.199263780 ( 2) 0.208256002 ( 2) 0.208269492 ( 2) 0.380947614 ( 2) 0.437621374 ( 2) 0.437955636 ( 2) 0.437977753 ( 2) 0.459894270 ( 2) 0.481098991 ( 2) 0.481123008 ( 2) 0.648922479 ( 2) 0.657632741 ( 2) 0.657646052 ( 2) 0.772259941 ( 4) 0.772510380 ( 2) 0.806260175 ( 2) 0.810692716 ( 2) 0.810701287 ( 2) 0.914817648 ( 2) 0.920601264 ( 2) 0.923227591 ( 2) 0.923236443 ( 2) 0.961289578 ( 2) 0.991056996 ( 2) 0.991097734 ( 2) 1.201136043 ( 2) 1.285826151 ( 2) 1.286042875 ( 2) 1.473305651 ( 2) 1.565030698 ( 2) 1.565082763 ( 2) 2.767082472 ( 2) 2.767229637 ( 2) 2.768845764 ( 2) 2.826702455 ( 2) 2.836235380 ( 2) 2.836258616 ( 2) 2.938653457 ( 2) 3.048081919 ( 2) 3.048103587 ( 2) 3.048501552 ( 2) 3.086198321 ( 2) 3.091134038 ( 2) 3.091180522 ( 2) 3.141632161 ( 2) 3.141725634 ( 2) 3.148626902 ( 2) 3.352352201 ( 2) 3.352437681 ( 2) 3.400493755 ( 2) 3.400655615 ( 2) 3.400714746 ( 2) 3.439064825 ( 2) 3.649579927 ( 2) 3.649714987 ( 2) 3.650193476 ( 2) 3.679836784 ( 2) 3.680796866 ( 2) 3.680820290 ( 2) 3.930832289 ( 2) 4.013450381 ( 2) 4.013555139 ( 2) 5.930237523 ( 2) 5.946775443 ( 2) 5.946893608 ( 2) 6.017271935 ( 2) 7.280504577 ( 2) 7.280700715 ( 2) 10.321972676 ( 2) 10.357766806 ( 2) 10.357802165 ( 2) 10.464754461 ( 2) 10.490150015 ( 2) 10.490205416 ( 2) 10.503869476 ( 2) 10.923368424 ( 2) 10.923382859 ( 2) 10.930312442 ( 2) 10.932053679 ( 2) 10.933900650 ( 2) 10.933950666 ( 2) 11.159412708 ( 2) 11.159546507 ( 2) 11.160450026 ( 2) 25.122119158 ( 2) 27.137407178 ( 2) 27.137558557 ( 2) 27.137584255 ( 2) 30.163546043 ( 2) 30.163748691 ( 2) 32.873875746 ( 2) 32.917995973 ( 2) 32.918001953 ( 2) 33.277242596 ( 2) 33.310681030 ( 2) 33.310692441 ( 2) 33.344075180 ( 2) 41.388610748 ( 2) 41.388614152 ( 2) 41.401919155 ( 2) 41.433975000 ( 2) 41.434012302 ( 2) 41.441741469 ( 2) 41.564012719 ( 2) 41.585299017 ( 2) 41.585334967 ( 2) 89.371275765 ( 2) 92.509115966 ( 2) 92.540021488 ( 4) 93.593629158 ( 2) 93.615836716 ( 2) 93.615843675 ( 2) 93.642197867 ( 2) 104.841157348 ( 2) 104.841332352 ( 2) 108.989630417 ( 2) 108.989776479 ( 2) 108.989781655 ( 2) 190.763440893 ( 2) 190.763460182 ( 2) 190.804850498 ( 2) 191.310107166 ( 2) 191.310156185 ( 2) 191.316805565 ( 2) 191.354274046 ( 2) 191.402385774 ( 2) 191.402391160 ( 2) 246.072773754 ( 2) 246.094422483 ( 4) 249.257845339 ( 2) 249.273116234 ( 2) 249.273121754 ( 2) 249.290501977 ( 2) 274.014006278 ( 2) 316.382179862 ( 2) 316.382325578 ( 2) 395.580234629 ( 2) 395.580374218 ( 4) 662.992756791 ( 2) 663.006605180 ( 4) 673.916669505 ( 2) 673.926341574 ( 2) 673.926345171 ( 2) 673.937565281 ( 2) 757.134016328 ( 2) 865.154112183 ( 2) 865.154228617 ( 2) 1442.445759668 ( 6) 1918.684110759 ( 2) 1986.748469794 ( 2) 1986.755498901 ( 4) 2039.940938217 ( 2) 2039.945762440 ( 4) 2039.951535818 ( 2) 2179.347188942 ( 4) 4483.638559578 ( 2) 5089.179276422 ( 4) 5588.622807818 ( 6) 9730.003989296 ( 2) 11078.307142252 ( 4) 19819.342922446 ( 2) 22669.822991381 ( 4) 23503.389727067 ( 6) 38524.178541502 ( 2) 44278.218703756 ( 4) 72926.082902525 ( 2) 84203.494754857 ( 4) 137309.794062338 ( 2) 159111.186971162 ( 4) 262869.945917744 ( 2) 304712.310752146 ( 4) 526740.171832039 ( 2) 604653.470255904 ( 4) 1158295.995842534 ( 2) 1289864.181281637 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27233428 au (symmetry E1u) - E(HOMO) : -0.36709453 au (symmetry E1u) ------------------------------------------ gap : 0.09476025 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8165537408335721 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8172588921991268 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8165510494642190 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.526030157261 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8165537408 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8165537408 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8172588922 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8172588922 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8165510495 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8165510495 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0196332539 0.0000000000 0.0000000000 F -2.0196332539 0.0000000000 0.0000000000 F 0.0000000000 2.0200064039 0.0000000000 F 0.0000000000 -2.0200064039 0.0000000000 F 0.0000000000 0.0000000000 2.0196318297 F 0.0000000000 0.0000000000 -2.0196318297 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019633 0.000000 F 2 2.019633 4.039267 0.000000 F 1 2.020006 2.856457 2.856457 0.000000 F 2 2.020006 2.856457 2.856457 4.040013 0.000000 F 1 2.019632 2.856192 2.856192 2.856456 2.856456 0.000000 F 2 2.019632 2.856192 2.856192 2.856456 2.856456 4.039264 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019633 bond distance: F 2 U 2.019633 bond distance: F 1 U 2.020006 bond distance: F 2 U 2.020006 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.526030157261 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.526030157261 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8165537408 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8165537408 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8172588922 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8172588922 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8165510495 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8165510495 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0196332539 0.0000000000 0.0000000000 F -2.0196332539 0.0000000000 0.0000000000 F 0.0000000000 2.0200064039 0.0000000000 F 0.0000000000 -2.0200064039 0.0000000000 F 0.0000000000 0.0000000000 2.0196318297 F 0.0000000000 0.0000000000 -2.0196318297 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019633 0.000000 F 2 2.019633 4.039267 0.000000 F 1 2.020006 2.856457 2.856457 0.000000 F 2 2.020006 2.856457 2.856457 4.040013 0.000000 F 1 2.019632 2.856192 2.856192 2.856456 2.856456 0.000000 F 2 2.019632 2.856192 2.856192 2.856456 2.856456 4.039264 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019633 bond distance: F 2 U 2.019633 bond distance: F 1 U 2.020006 bond distance: F 2 U 2.020006 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.526030157261 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.24 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.14 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.59 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Mon Jun 27 00:21:06 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477726386038 * Heading : atomic start for UF6 Mon Jun 27 00:20:38 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min29.266s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137368675361813 number of electrons from numerical integration = 145.9998339096930522 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39589 37 -0.02456 E_HOMO...E_LUMO, symmetry 2: 265 -0.36724 266 -0.27249 It. 1 -28650.64727761 2.87D+04 0.00D+00 3.83D-03 6min 0.369s LL Mon Jun 27 ########## START ITERATION NO. 2 ########## Mon Jun 27 00:21:37 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min28.117s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137337986516286 number of electrons from numerical integration = 146.0002980046213565 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39569 37 -0.02455 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27267 >>> Total wall time: 2min 8.000s, and total CPU time : 5min55.643s ########## END ITERATION NO. 2 ########## Mon Jun 27 00:22:06 2016 It. 2 -28650.64777264 4.95D-04 -3.95D-04 1.25D-03 5min55.643s LL Mon Jun 27 ########## START ITERATION NO. 3 ########## Mon Jun 27 00:22:06 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.89% 48.07% 0.01% 0.00% 4min56.547s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143432566150068 number of electrons from numerical integration = 146.0002978988635221 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39576 37 -0.02444 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27238 >>> Total wall time: 0.00000000s, and total CPU time : 5min21.671s ########## END ITERATION NO. 3 ########## Mon Jun 27 00:22:34 2016 It. 3 -28650.64776528 -7.36D-06 3.56D-03 7.23D-03 DIIS 2 5min21.671s LL Mon Jun 27 ########## START ITERATION NO. 4 ########## Mon Jun 27 00:22:34 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.94% 48.42% 0.01% 0.00% 4min57.781s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137000781691086 number of electrons from numerical integration = 146.0002979812128956 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36714 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.082s ########## END ITERATION NO. 4 ########## Mon Jun 27 00:23:01 2016 It. 4 -28650.64777256 7.28D-06 -3.58D-03 1.47D-03 DIIS 3 5min24.082s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 00:23:01 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.70% 50.12% 0.01% 0.00% 4min50.508s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0138013409434734 number of electrons from numerical integration = 146.0002979705595010 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 5min16.092s ########## END ITERATION NO. 5 ########## Mon Jun 27 00:23:28 2016 It. 5 -28650.64777291 3.52D-07 5.36D-04 1.99D-04 DIIS 4 5min16.092s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 00:23:28 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.57% 51.62% 0.01% 0.00% 4min42.984s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137998700272419 number of electrons from numerical integration = 146.0002979749421286 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 5min 8.262s ########## END ITERATION NO. 6 ########## Mon Jun 27 00:23:54 2016 It. 6 -28650.64777292 5.40D-09 -4.89D-05 6.27D-05 DIIS 5 5min 8.262s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 00:23:54 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.81% 51.74% 0.02% 0.00% 4min31.359s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137902255986546 number of electrons from numerical integration = 146.0002979754866601 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 2min 8.000s, and total CPU time : 4min55.964s ########## END ITERATION NO. 7 ########## Mon Jun 27 00:24:19 2016 It. 7 -28650.64777292 7.97D-10 -3.00D-05 3.63D-06 DIIS 6 4min55.964s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 00:24:19 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.79% 51.72% 0.04% 0.00% 4min13.375s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137942272921237 number of electrons from numerical integration = 146.0002979756041270 time spent in DFT integration = 13.58 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 4min38.742s ########## END ITERATION NO. 8 ########## Mon Jun 27 00:24:42 2016 It. 8 -28650.64777292 -8.37D-11 1.65D-06 1.83D-06 DIIS 7 4min38.742s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 00:24:42 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 39.12% 51.19% 0.06% 0.00% 4min 4.852s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137924516876637 number of electrons from numerical integration = 146.0002979755469141 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 4min30.490s ########## END ITERATION NO. 9 ########## Mon Jun 27 00:25:05 2016 It. 9 -28650.64777292 -3.27D-11 -6.32D-07 1.00D-06 DIIS 8 4min30.490s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 00:25:05 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.60% 50.60% 0.06% 0.00% 3min59.781s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137923477210506 number of electrons from numerical integration = 146.0002979755483352 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 4min23.948s ########## END ITERATION NO. 10 ########## Mon Jun 27 00:25:27 2016 It. 10 -28650.64777292 0.00D+00 3.35D-07 5.63D-07 DIIS 9 4min23.948s LL Mon Jun 27 ########## START ITERATION NO. 11 ########## Mon Jun 27 00:25:27 2016 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.42% 49.34% 0.09% 0.00% 3min50.203s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137925772464769 number of electrons from numerical integration = 146.0002979755588512 time spent in DFT integration = 13.61 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min15.274s ########## END ITERATION NO. 11 ########## Mon Jun 27 00:25:49 2016 It. 11 -28650.64777292 4.37D-11 1.22D-07 4.81D-08 DIIS 9 4min15.274s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64727761 2.87D+04 0.00D+00 3.83D-03 6min 0.369s LL Mon Jun 27 It. 2 -28650.64777264 4.95D-04 -3.95D-04 1.25D-03 5min55.643s LL Mon Jun 27 It. 3 -28650.64776528 -7.36D-06 3.56D-03 7.23D-03 DIIS 2 5min21.671s LL Mon Jun 27 It. 4 -28650.64777256 7.28D-06 -3.58D-03 1.47D-03 DIIS 3 5min24.082s LL Mon Jun 27 It. 5 -28650.64777291 3.52D-07 5.36D-04 1.99D-04 DIIS 4 5min16.092s LL Mon Jun 27 It. 6 -28650.64777292 5.40D-09 -4.89D-05 6.27D-05 DIIS 5 5min 8.262s LL Mon Jun 27 It. 7 -28650.64777292 7.97D-10 -3.00D-05 3.63D-06 DIIS 6 4min55.964s LL Mon Jun 27 It. 8 -28650.64777292 -8.37D-11 1.65D-06 1.83D-06 DIIS 7 4min38.742s LL Mon Jun 27 It. 9 -28650.64777292 -3.27D-11 -6.32D-07 1.00D-06 DIIS 8 4min30.490s LL Mon Jun 27 It. 10 -28650.64777292 0.00D+00 3.35D-07 5.63D-07 DIIS 9 4min23.948s LL Mon Jun 27 It. 11 -28650.64777292 4.37D-11 1.22D-07 4.81D-08 DIIS 9 4min15.274s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 11 iterations. * Average elapsed time per iteration: LL : 23.27272727s TOTAL ENERGY ------------ Electronic energy : -30164.173803077458 Other contributions to the total energy Nuclear repulsion energy : 1513.526030157261 Sum of all contributions to the energy Total energy : -28650.647772920198 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.303990535 ( 2) -792.603213957 ( 2) -200.333768434 ( 2) -134.958662850 ( 2) -134.958661252 ( 2) -128.449165384 ( 2) -128.448151281 ( 2) -128.448149244 ( 2) -51.216468429 ( 2) -27.796148000 ( 2) -27.796144231 ( 2) -26.259416718 ( 2) -26.256552120 ( 2) -26.256547567 ( 2) -24.343533462 ( 2) -24.343528676 ( 2) -24.343421054 ( 2) -11.542673482 ( 2) -3.999824560 ( 2) -3.999821338 ( 2) -3.704097911 ( 2) -3.702771554 ( 2) -3.702767088 ( 2) -1.883217061 ( 2) -1.119627184 ( 2) -1.119527028 ( 2) -1.104401488 ( 2) -0.475646582 ( 2) -0.475551537 ( 2) -0.453962839 ( 2) -0.453908493 ( 2) -0.451534350 ( 2) -0.434463270 ( 2) -0.396867748 ( 2) -0.395821954 ( 2) -0.395784060 ( 2) * Virtual eigenvalues, f = 0.0000 -0.024463445 ( 2) -0.024441241 ( 2) -0.021680701 ( 2) -0.006377623 ( 2) 0.119298907 ( 2) 0.119305892 ( 2) 0.127917138 ( 2) 0.129558667 ( 2) 0.129570470 ( 2) 0.131537131 ( 2) 0.257524776 ( 2) 0.257670716 ( 2) 0.470488382 ( 2) 0.576023378 ( 2) 0.576026008 ( 2) 0.602390251 ( 2) 0.602713135 ( 2) 0.602723336 ( 2) 0.655655914 ( 2) 0.655685126 ( 2) 0.658451723 ( 2) 0.802216813 ( 2) 0.802222832 ( 2) 0.815247896 ( 2) 0.823556555 ( 2) 0.823597273 ( 2) 0.837349285 ( 2) 0.967947752 ( 2) 0.967982577 ( 2) 0.981837806 ( 2) 1.025011768 ( 2) 1.025159580 ( 2) 1.025220105 ( 2) 1.246885067 ( 2) 1.247007754 ( 2) 1.313690920 ( 2) 1.650334991 ( 2) 1.793599537 ( 2) 1.793870601 ( 2) 2.827932702 ( 2) 2.827944929 ( 2) 2.830475490 ( 2) 2.924185450 ( 2) 2.925591008 ( 2) 2.925596970 ( 2) 2.972584572 ( 2) 3.176577277 ( 2) 3.176647106 ( 2) 3.288657556 ( 2) 3.288687564 ( 2) 3.298419837 ( 2) 3.299127510 ( 2) 3.299163340 ( 2) 3.307080463 ( 2) 3.307283588 ( 2) 3.307289706 ( 2) 3.352464848 ( 2) 3.414629339 ( 2) 3.414799236 ( 2) 3.452454138 ( 2) 3.452509075 ( 2) 3.452510586 ( 2) 3.558441452 ( 2) 3.653427850 ( 2) 3.653462862 ( 2) 3.655857824 ( 2) 3.719388896 ( 2) 3.719407707 ( 2) 3.779021966 ( 2) 3.821685633 ( 2) 3.903801169 ( 2) 3.904308745 ( 2) 4.090215481 ( 2) 4.090391144 ( 2) 4.090576213 ( 2) 4.651784138 ( 2) 4.652488404 ( 2) 5.851754007 ( 2) 5.851989418 ( 2) 6.147441912 ( 2) 7.831257133 ( 2) 10.824590589 ( 2) 10.824603147 ( 2) 10.830929357 ( 2) 10.910129648 ( 2) 10.916077436 ( 2) 10.916083546 ( 2) 11.048226786 ( 2) 11.328026417 ( 2) 11.328234359 ( 2) 12.940201957 ( 2) 12.940241659 ( 2) 13.353493114 ( 2) 13.569760252 ( 2) 13.569871377 ( 2) 27.025315583 ( 2) 27.025489122 ( 2) 27.295591248 ( 2) 36.882434119 ( 2) 38.850947302 ( 2) 38.850984999 ( 2) 40.108825601 ( 2) 40.252493245 ( 2) 40.252556778 ( 2) 41.337505664 ( 2) 41.337531421 ( 2) 41.370333230 ( 2) 41.385752924 ( 2) 41.421011197 ( 2) 41.421022093 ( 2) 41.524444602 ( 2) 41.729177358 ( 2) 41.729302231 ( 2) 105.314700058 ( 2) 105.314722137 ( 2) 108.582142468 ( 2) 108.583306232 ( 2) 108.583334208 ( 2) 109.001048280 ( 2) 109.001260433 ( 2) 109.119718505 ( 2) 141.200264254 ( 2) 190.762684029 ( 2) 190.771070096 ( 2) 190.771095419 ( 2) 191.266266933 ( 2) 191.297181833 ( 2) 191.297215821 ( 2) 191.356745953 ( 2) 191.459509229 ( 2) 191.459558424 ( 2) 263.919826897 ( 2) 263.919848893 ( 2) 271.776933574 ( 2) 271.858908447 ( 2) 271.858936360 ( 2) 395.493383798 ( 2) 395.493493971 ( 2) 395.690977117 ( 2) 451.055942304 ( 2) 624.935073283 ( 2) 624.935089834 ( 2) 643.842425143 ( 2) 643.906028762 ( 2) 643.906049429 ( 2) 1245.165529502 ( 2) 1429.703311436 ( 4) 1442.372744705 ( 4) 1442.538065893 ( 2) 1477.138467788 ( 2) 1477.186964981 ( 4) 3053.241735744 ( 2) 3214.897674874 ( 4) 3339.930773608 ( 2) 3339.965081551 ( 4) 5588.569964767 ( 4) 5588.689126599 ( 2) 6722.623680026 ( 2) 7187.974813068 ( 4) 7531.157474832 ( 2) 7531.179005613 ( 4) 13398.538156550 ( 2) 16236.816876094 ( 4) 17223.633294711 ( 6) 23503.364952636 ( 4) 23503.420842552 ( 2) 24635.923766626 ( 2) 39128.980191227 ( 4) 42422.072886397 ( 6) 42755.381496435 ( 2) 71494.862496296 ( 2) 117124.996082179 ( 2) 190541.631253362 ( 2) 311475.446063038 ( 2) 518823.461819936 ( 2) 898377.951058689 ( 2) 1699492.860023232 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.465897333 ( 2) -625.091578090 ( 4) -187.489782425 ( 2) -155.372116919 ( 2) -155.372114672 ( 2) -45.421157227 ( 2) -37.046814896 ( 2) -37.046811064 ( 2) -24.343532103 ( 4) -24.343422043 ( 2) -14.102950969 ( 2) -14.100222294 ( 2) -14.100217715 ( 2) -13.706220869 ( 2) -13.703743074 ( 2) -13.703741850 ( 2) -13.702217703 ( 2) -9.291963972 ( 2) -7.304993565 ( 2) -7.304992046 ( 2) -1.274416447 ( 2) -1.157280124 ( 2) -1.157151382 ( 2) -1.045753679 ( 2) -0.833165091 ( 2) -0.833154778 ( 2) -0.442062209 ( 2) -0.440982305 ( 2) -0.440965584 ( 2) -0.424976277 ( 2) -0.424937722 ( 2) -0.424814367 ( 2) -0.404707501 ( 2) -0.367152547 ( 2) -0.367150244 ( 2) * Virtual eigenvalues, f = 0.0000 -0.272426754 ( 2) -0.241139726 ( 2) -0.241128507 ( 2) -0.234271725 ( 2) -0.192528734 ( 2) -0.192497766 ( 2) -0.188672501 ( 2) 0.016463210 ( 2) 0.018332701 ( 2) 0.018337627 ( 2) 0.143587708 ( 2) 0.150436107 ( 2) 0.150439756 ( 2) 0.159159663 ( 2) 0.179334491 ( 2) 0.179336597 ( 2) 0.179399408 ( 2) 0.199255635 ( 2) 0.208248896 ( 2) 0.208262420 ( 2) 0.380937044 ( 2) 0.437578440 ( 2) 0.437912205 ( 2) 0.437935700 ( 2) 0.459843560 ( 2) 0.481054605 ( 2) 0.481078686 ( 2) 0.648913124 ( 2) 0.657623336 ( 2) 0.657636629 ( 2) 0.772235073 ( 4) 0.772485982 ( 2) 0.806221457 ( 2) 0.810659881 ( 2) 0.810668492 ( 2) 0.914796110 ( 2) 0.920541645 ( 2) 0.923167664 ( 2) 0.923176494 ( 2) 0.961258492 ( 2) 0.991044090 ( 2) 0.991084866 ( 2) 1.200759407 ( 2) 1.285520212 ( 2) 1.285736840 ( 2) 1.473320479 ( 2) 1.564928513 ( 2) 1.564980283 ( 2) 2.767060465 ( 2) 2.767188830 ( 2) 2.768824260 ( 2) 2.826529766 ( 2) 2.836061356 ( 2) 2.836084917 ( 2) 2.938603597 ( 2) 3.048041472 ( 2) 3.048063559 ( 2) 3.048461817 ( 2) 3.086208297 ( 2) 3.091137818 ( 2) 3.091185055 ( 2) 3.141483076 ( 2) 3.141578459 ( 2) 3.148494281 ( 2) 3.352364491 ( 2) 3.352450145 ( 2) 3.400522689 ( 2) 3.400631074 ( 2) 3.400751703 ( 2) 3.438995948 ( 2) 3.649289828 ( 2) 3.649514804 ( 2) 3.649891968 ( 2) 3.679723518 ( 2) 3.680683512 ( 2) 3.680706183 ( 2) 3.930574996 ( 2) 4.013218053 ( 2) 4.013321831 ( 2) 5.930234011 ( 2) 5.946775469 ( 2) 5.946894708 ( 2) 6.017011848 ( 2) 7.280204227 ( 2) 7.280401283 ( 2) 10.321870663 ( 2) 10.357693015 ( 2) 10.357728558 ( 2) 10.464651179 ( 2) 10.490074421 ( 2) 10.490130028 ( 2) 10.503822907 ( 2) 10.923307898 ( 2) 10.923322044 ( 2) 10.930259604 ( 2) 10.931998833 ( 2) 10.933841298 ( 2) 10.933891814 ( 2) 11.159162170 ( 2) 11.159322030 ( 2) 11.160193534 ( 2) 25.121808407 ( 2) 27.137446727 ( 2) 27.137468900 ( 2) 27.137622816 ( 2) 30.163234564 ( 2) 30.163437845 ( 2) 32.873767404 ( 2) 32.917893781 ( 2) 32.917899809 ( 2) 33.277134334 ( 2) 33.310576878 ( 2) 33.310588388 ( 2) 33.343976361 ( 2) 41.388536995 ( 2) 41.388540218 ( 2) 41.401856812 ( 2) 41.433910997 ( 2) 41.433948277 ( 2) 41.441684364 ( 2) 41.563862123 ( 2) 41.585167368 ( 2) 41.585203350 ( 2) 89.370986466 ( 2) 92.509005212 ( 2) 92.539912583 ( 4) 93.593518684 ( 2) 93.615726607 ( 2) 93.615733621 ( 2) 93.642091606 ( 2) 104.840872407 ( 2) 104.841047936 ( 2) 108.989667442 ( 2) 108.989672470 ( 2) 108.989818922 ( 2) 190.763373455 ( 2) 190.763392767 ( 2) 190.804796888 ( 2) 191.310056978 ( 2) 191.310105849 ( 2) 191.316760027 ( 2) 191.354171811 ( 2) 191.402302149 ( 2) 191.402307529 ( 2) 246.072661920 ( 2) 246.094312399 ( 4) 249.257733769 ( 2) 249.273005020 ( 2) 249.273010575 ( 2) 249.290393270 ( 2) 274.013745827 ( 2) 316.381922827 ( 2) 316.382068972 ( 2) 395.580268463 ( 4) 395.580408672 ( 2) 662.992643769 ( 2) 663.006493479 ( 4) 673.916556653 ( 2) 673.926229040 ( 2) 673.926232668 ( 2) 673.937454602 ( 2) 757.133783303 ( 2) 865.153882228 ( 2) 865.153999004 ( 2) 1442.445790943 ( 6) 1918.683903489 ( 2) 1986.748355148 ( 2) 1986.755385073 ( 4) 2039.940823629 ( 2) 2039.945648119 ( 4) 2039.951422557 ( 2) 2179.346984245 ( 4) 4483.638376235 ( 2) 5089.179095460 ( 4) 5588.622836494 ( 6) 9730.003827359 ( 2) 11078.306982712 ( 4) 19819.342777713 ( 2) 22669.822848827 ( 4) 23503.389752366 ( 6) 38524.178408743 ( 2) 44278.218572638 ( 4) 72926.082777022 ( 2) 84203.494630380 ( 4) 137309.793940749 ( 2) 159111.186850123 ( 4) 262869.945798088 ( 2) 304712.310632742 ( 4) 526740.171713311 ( 2) 604653.470137269 ( 4) 1158295.995724364 ( 2) 1289864.181163497 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27242675 au (symmetry E1u) - E(HOMO) : -0.36715024 au (symmetry E1u) ------------------------------------------ gap : 0.09472349 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8165537408335721 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8158446786367537 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8165510494642190 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.712986129155 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8165537408 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8165537408 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8158446786 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8158446786 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8165510495 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8165510495 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0196332539 0.0000000000 0.0000000000 F -2.0196332539 0.0000000000 0.0000000000 F 0.0000000000 2.0192580343 0.0000000000 F 0.0000000000 -2.0192580343 0.0000000000 F 0.0000000000 0.0000000000 2.0196318297 F 0.0000000000 0.0000000000 -2.0196318297 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019633 0.000000 F 2 2.019633 4.039267 0.000000 F 1 2.019258 2.855927 2.855927 0.000000 F 2 2.019258 2.855927 2.855927 4.038516 0.000000 F 1 2.019632 2.856192 2.856192 2.855926 2.855926 0.000000 F 2 2.019632 2.856192 2.856192 2.855926 2.855926 4.039264 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019633 bond distance: F 2 U 2.019633 bond distance: F 1 U 2.019258 bond distance: F 2 U 2.019258 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.712986129155 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.712986129155 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8165537408 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8165537408 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8158446786 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8158446786 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8165510495 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8165510495 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0196332539 0.0000000000 0.0000000000 F -2.0196332539 0.0000000000 0.0000000000 F 0.0000000000 2.0192580343 0.0000000000 F 0.0000000000 -2.0192580343 0.0000000000 F 0.0000000000 0.0000000000 2.0196318297 F 0.0000000000 0.0000000000 -2.0196318297 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019633 0.000000 F 2 2.019633 4.039267 0.000000 F 1 2.019258 2.855927 2.855927 0.000000 F 2 2.019258 2.855927 2.855927 4.038516 0.000000 F 1 2.019632 2.856192 2.856192 2.855926 2.855926 0.000000 F 2 2.019632 2.856192 2.856192 2.855926 2.855926 4.039264 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019633 bond distance: F 2 U 2.019633 bond distance: F 1 U 2.019258 bond distance: F 2 U 2.019258 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.712986129155 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 29.99 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.25 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Mon Jun 27 00:25:55 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477729201542 * Heading : atomic start for UF6 Mon Jun 27 00:25:27 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min29.094s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0144488220922767 number of electrons from numerical integration = 146.0007632453921929 time spent in DFT integration = 13.71 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39568 37 -0.02427 E_HOMO...E_LUMO, symmetry 2: 265 -0.36698 266 -0.27227 It. 1 -28650.64826857 2.87D+04 0.00D+00 4.71D-03 6min 0.383s LL Mon Jun 27 ########## START ITERATION NO. 2 ########## Mon Jun 27 00:26:26 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min28.414s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0144519661205322 number of electrons from numerical integration = 146.0002992968349247 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39569 37 -0.02428 E_HOMO...E_LUMO, symmetry 2: 265 -0.36704 266 -0.27209 >>> Total wall time: 0.00000000s, and total CPU time : 5min55.983s ########## END ITERATION NO. 2 ########## Mon Jun 27 00:26:56 2016 It. 2 -28650.64777190 -4.97D-04 -6.95D-04 1.93D-03 5min55.983s LL Mon Jun 27 ########## START ITERATION NO. 3 ########## Mon Jun 27 00:26:56 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.63% 47.71% 0.01% 0.00% 4min58.750s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0138507101775076 number of electrons from numerical integration = 146.0002994038223960 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39575 37 -0.02438 E_HOMO...E_LUMO, symmetry 2: 265 -0.36710 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 5min23.818s ########## END ITERATION NO. 3 ########## Mon Jun 27 00:27:23 2016 It. 3 -28650.64775975 -1.22D-05 -3.54D-03 9.04D-03 DIIS 2 5min23.818s LL Mon Jun 27 ########## START ITERATION NO. 4 ########## Mon Jun 27 00:27:23 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.61% 48.15% 0.01% 0.00% 4min58.414s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0146031911723412 number of electrons from numerical integration = 146.0002993051280384 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36710 266 -0.27233 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.294s ########## END ITERATION NO. 4 ########## Mon Jun 27 00:27:51 2016 It. 4 -28650.64777147 1.17D-05 4.22D-03 2.75D-03 DIIS 3 5min24.294s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 00:27:51 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.90% 49.48% 0.01% 0.00% 4min53.453s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143755965466426 number of electrons from numerical integration = 146.0002993321923839 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36709 266 -0.27233 >>> Total wall time: 0.00000000s, and total CPU time : 5min19.976s ########## END ITERATION NO. 5 ########## Mon Jun 27 00:28:18 2016 It. 5 -28650.64777261 1.14D-06 -1.24D-03 3.68D-04 DIIS 4 5min19.976s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 00:28:18 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.07% 50.92% 0.01% 0.00% 4min44.492s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143865861103905 number of electrons from numerical integration = 146.0002993268235798 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36709 266 -0.27233 >>> Total wall time: 2min 8.000s, and total CPU time : 5min 9.190s ########## END ITERATION NO. 6 ########## Mon Jun 27 00:28:44 2016 It. 6 -28650.64777264 2.31D-08 9.49D-05 7.98D-05 DIIS 5 5min 9.190s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 00:28:44 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.22% 51.80% 0.02% 0.00% 4min33.320s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143951529562401 number of electrons from numerical integration = 146.0002993261617519 time spent in DFT integration = 13.72 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36709 266 -0.27233 >>> Total wall time: 0.00000000s, and total CPU time : 4min57.864s ########## END ITERATION NO. 7 ########## Mon Jun 27 00:29:09 2016 It. 7 -28650.64777264 1.07D-09 2.93D-05 3.58D-06 DIIS 6 4min57.864s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 00:29:09 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.67% 51.77% 0.03% 0.00% 4min13.445s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143913462070486 number of electrons from numerical integration = 146.0002993260784478 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36709 266 -0.27233 >>> Total wall time: 0.00000000s, and total CPU time : 4min38.573s ########## END ITERATION NO. 8 ########## Mon Jun 27 00:29:33 2016 It. 8 -28650.64777264 3.27D-11 -2.02D-06 1.69D-06 DIIS 7 4min38.573s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 00:29:33 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.16% 50.72% 0.06% 0.00% 4min 1.070s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143934912451869 number of electrons from numerical integration = 146.0002993261363997 time spent in DFT integration = 13.68 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36709 266 -0.27233 >>> Total wall time: 0.00000000s, and total CPU time : 4min25.651s ########## END ITERATION NO. 9 ########## Mon Jun 27 00:29:55 2016 It. 9 -28650.64777264 -1.46D-10 4.46D-07 6.83D-07 DIIS 8 4min25.651s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 00:29:55 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.46% 49.29% 0.09% 0.00% 3min50.211s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143930977967557 number of electrons from numerical integration = 146.0002993261146855 time spent in DFT integration = 13.61 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min15.365s ########## END ITERATION NO. 10 ########## Mon Jun 27 00:30:17 2016 It. 10 -28650.64777264 -2.07D-10 2.09D-07 9.62D-08 DIIS 8 4min15.365s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64826857 2.87D+04 0.00D+00 4.71D-03 6min 0.383s LL Mon Jun 27 It. 2 -28650.64777190 -4.97D-04 -6.95D-04 1.93D-03 5min55.983s LL Mon Jun 27 It. 3 -28650.64775975 -1.22D-05 -3.54D-03 9.04D-03 DIIS 2 5min23.818s LL Mon Jun 27 It. 4 -28650.64777147 1.17D-05 4.22D-03 2.75D-03 DIIS 3 5min24.294s LL Mon Jun 27 It. 5 -28650.64777261 1.14D-06 -1.24D-03 3.68D-04 DIIS 4 5min19.976s LL Mon Jun 27 It. 6 -28650.64777264 2.31D-08 9.49D-05 7.98D-05 DIIS 5 5min 9.190s LL Mon Jun 27 It. 7 -28650.64777264 1.07D-09 2.93D-05 3.58D-06 DIIS 6 4min57.864s LL Mon Jun 27 It. 8 -28650.64777264 3.27D-11 -2.02D-06 1.69D-06 DIIS 7 4min38.573s LL Mon Jun 27 It. 9 -28650.64777264 -1.46D-10 4.46D-07 6.83D-07 DIIS 8 4min25.651s LL Mon Jun 27 It. 10 -28650.64777264 -2.07D-10 2.09D-07 9.62D-08 DIIS 8 4min15.365s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 38.40000000s TOTAL ENERGY ------------ Electronic energy : -30164.360758766390 Other contributions to the total energy Nuclear repulsion energy : 1513.712986129155 Sum of all contributions to the energy Total energy : -28650.647772637236 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.303873602 ( 2) -792.603099426 ( 2) -200.333657036 ( 2) -134.958551187 ( 2) -134.958549585 ( 2) -128.449054012 ( 2) -128.448039639 ( 2) -128.448037596 ( 2) -51.216358361 ( 2) -27.796038194 ( 2) -27.796034415 ( 2) -26.259307573 ( 2) -26.256442115 ( 2) -26.256437550 ( 2) -24.343556017 ( 2) -24.343448041 ( 2) -24.343443449 ( 2) -11.542567184 ( 2) -3.999721197 ( 2) -3.999717965 ( 2) -3.703994153 ( 2) -3.702669211 ( 2) -3.702664730 ( 2) -1.883147129 ( 2) -1.119652688 ( 2) -1.119551806 ( 2) -1.104400970 ( 2) -0.475666839 ( 2) -0.475571437 ( 2) -0.453996545 ( 2) -0.453943061 ( 2) -0.451567937 ( 2) -0.434447399 ( 2) -0.396870012 ( 2) -0.395824846 ( 2) -0.395785731 ( 2) * Virtual eigenvalues, f = 0.0000 -0.024347511 ( 2) -0.024325224 ( 2) -0.021659740 ( 2) -0.006262892 ( 2) 0.119327407 ( 2) 0.119334207 ( 2) 0.127951327 ( 2) 0.129558250 ( 2) 0.129570004 ( 2) 0.131536823 ( 2) 0.257736484 ( 2) 0.257882854 ( 2) 0.470490372 ( 2) 0.576050004 ( 2) 0.576052639 ( 2) 0.602410205 ( 2) 0.602732782 ( 2) 0.602743365 ( 2) 0.655637749 ( 2) 0.655666714 ( 2) 0.658431946 ( 2) 0.802225784 ( 2) 0.802231718 ( 2) 0.815265911 ( 2) 0.823519929 ( 2) 0.823560991 ( 2) 0.837231948 ( 2) 0.968058260 ( 2) 0.968093189 ( 2) 0.981953990 ( 2) 1.025187210 ( 2) 1.025347067 ( 2) 1.025391133 ( 2) 1.247025378 ( 2) 1.247148203 ( 2) 1.313834645 ( 2) 1.650613275 ( 2) 1.793917327 ( 2) 1.794188561 ( 2) 2.827970524 ( 2) 2.827982703 ( 2) 2.830515824 ( 2) 2.924262104 ( 2) 2.925667682 ( 2) 2.925673607 ( 2) 2.972557687 ( 2) 3.176695832 ( 2) 3.176765232 ( 2) 3.288746576 ( 2) 3.288777016 ( 2) 3.298474829 ( 2) 3.299187027 ( 2) 3.299221559 ( 2) 3.307194873 ( 2) 3.307398034 ( 2) 3.307404016 ( 2) 3.352452540 ( 2) 3.414460482 ( 2) 3.414631467 ( 2) 3.452535334 ( 2) 3.452592217 ( 2) 3.452593683 ( 2) 3.558811352 ( 2) 3.653622879 ( 2) 3.653657716 ( 2) 3.656001777 ( 2) 3.719452014 ( 2) 3.719471198 ( 2) 3.778787831 ( 2) 3.821791585 ( 2) 3.903571344 ( 2) 3.904072427 ( 2) 4.090573147 ( 2) 4.090828578 ( 2) 4.090921958 ( 2) 4.652612319 ( 2) 4.653317630 ( 2) 5.852065565 ( 2) 5.852301661 ( 2) 6.147605335 ( 2) 7.832026523 ( 2) 10.824644944 ( 2) 10.824657486 ( 2) 10.830984124 ( 2) 10.910220154 ( 2) 10.916167989 ( 2) 10.916174083 ( 2) 11.048259407 ( 2) 11.328324889 ( 2) 11.328533013 ( 2) 12.940359973 ( 2) 12.940399839 ( 2) 13.353632745 ( 2) 13.569976985 ( 2) 13.570088689 ( 2) 27.025572770 ( 2) 27.025746820 ( 2) 27.295817969 ( 2) 36.883056992 ( 2) 38.851099449 ( 2) 38.851137350 ( 2) 40.108957398 ( 2) 40.252665359 ( 2) 40.252729281 ( 2) 41.337555231 ( 2) 41.337581042 ( 2) 41.370382061 ( 2) 41.385829614 ( 2) 41.421088578 ( 2) 41.421099501 ( 2) 41.524473194 ( 2) 41.729393058 ( 2) 41.729517873 ( 2) 105.314835694 ( 2) 105.314857935 ( 2) 108.582274428 ( 2) 108.583383162 ( 2) 108.583410922 ( 2) 109.001352086 ( 2) 109.001564466 ( 2) 109.119932875 ( 2) 141.200818177 ( 2) 190.762735619 ( 2) 190.771133103 ( 2) 190.771158311 ( 2) 191.266301754 ( 2) 191.297237222 ( 2) 191.297271234 ( 2) 191.356781988 ( 2) 191.459648389 ( 2) 191.459697582 ( 2) 263.919962401 ( 2) 263.919984533 ( 2) 271.777062187 ( 2) 271.859047486 ( 2) 271.859075591 ( 2) 395.493580277 ( 2) 395.493690783 ( 2) 395.691168576 ( 2) 451.056440391 ( 2) 624.935204287 ( 2) 624.935220944 ( 2) 643.842551167 ( 2) 643.906162195 ( 2) 643.906183010 ( 2) 1245.165972065 ( 2) 1429.703438380 ( 4) 1442.372911162 ( 4) 1442.538229912 ( 2) 1477.138591892 ( 2) 1477.187094700 ( 4) 3053.242119563 ( 2) 3214.897799735 ( 4) 3339.930896023 ( 2) 3339.965207558 ( 4) 5588.570087779 ( 4) 5588.689248350 ( 2) 6722.624002342 ( 2) 7187.974935240 ( 4) 7531.157595437 ( 2) 7531.179128445 ( 4) 13398.538422038 ( 2) 16236.816995897 ( 4) 17223.633413684 ( 6) 23503.365016905 ( 4) 23503.420906263 ( 2) 24635.923985889 ( 2) 39128.980309566 ( 4) 42422.073004445 ( 6) 42755.381681501 ( 2) 71494.862657607 ( 2) 117124.996227602 ( 2) 190541.631388445 ( 2) 311475.446191456 ( 2) 518823.461944071 ( 2) 898377.951180050 ( 2) 1699492.860142780 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.465782320 ( 2) -625.091463542 ( 4) -187.489670830 ( 2) -155.372005638 ( 2) -155.372003384 ( 2) -45.421047141 ( 2) -37.046705086 ( 2) -37.046701243 ( 2) -24.343556790 ( 2) -24.343446879 ( 4) -14.102841943 ( 2) -14.100112472 ( 2) -14.100107880 ( 2) -13.706111988 ( 2) -13.703633496 ( 2) -13.703632259 ( 2) -13.702107651 ( 2) -9.291857995 ( 2) -7.304888574 ( 2) -7.304887052 ( 2) -1.274425929 ( 2) -1.157332018 ( 2) -1.157203048 ( 2) -1.045683860 ( 2) -0.833080253 ( 2) -0.833069930 ( 2) -0.442079213 ( 2) -0.441001662 ( 2) -0.440985126 ( 2) -0.424985521 ( 2) -0.424965071 ( 2) -0.424829647 ( 2) -0.404688255 ( 2) -0.367096828 ( 2) -0.367094527 ( 2) * Virtual eigenvalues, f = 0.0000 -0.272334280 ( 2) -0.241033485 ( 2) -0.241022232 ( 2) -0.234172331 ( 2) -0.192395229 ( 2) -0.192364345 ( 2) -0.188546917 ( 2) 0.016470037 ( 2) 0.018338227 ( 2) 0.018343149 ( 2) 0.143616243 ( 2) 0.150454200 ( 2) 0.150457843 ( 2) 0.159170989 ( 2) 0.179339277 ( 2) 0.179341315 ( 2) 0.179404158 ( 2) 0.199263780 ( 2) 0.208255974 ( 2) 0.208269520 ( 2) 0.380947614 ( 2) 0.437621368 ( 2) 0.437955594 ( 2) 0.437977800 ( 2) 0.459894270 ( 2) 0.481098941 ( 2) 0.481123058 ( 2) 0.648922479 ( 2) 0.657632713 ( 2) 0.657646080 ( 2) 0.772259939 ( 4) 0.772510380 ( 2) 0.806260175 ( 2) 0.810692698 ( 2) 0.810701305 ( 2) 0.914817648 ( 2) 0.920601264 ( 2) 0.923227572 ( 2) 0.923236461 ( 2) 0.961289578 ( 2) 0.991056911 ( 2) 0.991097818 ( 2) 1.201136040 ( 2) 1.285825700 ( 2) 1.286043329 ( 2) 1.473305650 ( 2) 1.565030590 ( 2) 1.565082871 ( 2) 2.767082110 ( 2) 2.767229924 ( 2) 2.768845838 ( 2) 2.826702454 ( 2) 2.836235333 ( 2) 2.836258666 ( 2) 2.938653457 ( 2) 3.048081873 ( 2) 3.048103631 ( 2) 3.048501554 ( 2) 3.086198318 ( 2) 3.091133943 ( 2) 3.091180620 ( 2) 3.141631965 ( 2) 3.141725825 ( 2) 3.148626906 ( 2) 3.352352023 ( 2) 3.352437859 ( 2) 3.400493464 ( 2) 3.400655702 ( 2) 3.400714950 ( 2) 3.439064825 ( 2) 3.649579538 ( 2) 3.649714956 ( 2) 3.650193892 ( 2) 3.679836781 ( 2) 3.680796818 ( 2) 3.680820341 ( 2) 3.930832291 ( 2) 4.013450164 ( 2) 4.013555359 ( 2) 5.930237519 ( 2) 5.946775199 ( 2) 5.946893855 ( 2) 6.017271934 ( 2) 7.280504168 ( 2) 7.280701122 ( 2) 10.321972676 ( 2) 10.357766733 ( 2) 10.357802239 ( 2) 10.464754460 ( 2) 10.490149900 ( 2) 10.490205532 ( 2) 10.503869477 ( 2) 10.923368393 ( 2) 10.923382889 ( 2) 10.930312443 ( 2) 10.932053678 ( 2) 10.933900547 ( 2) 10.933950771 ( 2) 11.159412401 ( 2) 11.159546697 ( 2) 11.160450143 ( 2) 25.122119158 ( 2) 27.137406736 ( 2) 27.137558778 ( 2) 27.137584477 ( 2) 30.163545622 ( 2) 30.163749113 ( 2) 32.873875746 ( 2) 32.917995960 ( 2) 32.918001965 ( 2) 33.277242596 ( 2) 33.310681006 ( 2) 33.310692465 ( 2) 33.344075180 ( 2) 41.388610740 ( 2) 41.388614159 ( 2) 41.401919156 ( 2) 41.433974922 ( 2) 41.434012380 ( 2) 41.441741470 ( 2) 41.564012719 ( 2) 41.585298942 ( 2) 41.585335042 ( 2) 89.371275767 ( 2) 92.509115966 ( 2) 92.540021488 ( 4) 93.593629158 ( 2) 93.615836702 ( 2) 93.615843690 ( 2) 93.642197867 ( 2) 104.841156985 ( 2) 104.841332717 ( 2) 108.989630005 ( 2) 108.989776671 ( 2) 108.989781874 ( 2) 190.763440853 ( 2) 190.763460222 ( 2) 190.804850498 ( 2) 191.310107063 ( 2) 191.310156287 ( 2) 191.316805566 ( 2) 191.354274046 ( 2) 191.402385762 ( 2) 191.402391171 ( 2) 246.072773754 ( 2) 246.094422482 ( 4) 249.257845339 ( 2) 249.273116223 ( 2) 249.273121765 ( 2) 249.290501977 ( 2) 274.014006279 ( 2) 316.382179560 ( 2) 316.382325883 ( 2) 395.580234242 ( 2) 395.580374235 ( 4) 662.992756792 ( 2) 663.006605180 ( 4) 673.916669505 ( 2) 673.926341566 ( 2) 673.926345178 ( 2) 673.937565281 ( 2) 757.134016327 ( 2) 865.154111941 ( 2) 865.154228858 ( 2) 1442.445759298 ( 6) 1918.684110758 ( 2) 1986.748469794 ( 2) 1986.755498900 ( 4) 2039.940938217 ( 2) 2039.945762436 ( 4) 2039.951535818 ( 2) 2179.347188754 ( 4) 4483.638559577 ( 2) 5089.179276286 ( 4) 5588.622807471 ( 6) 9730.003989296 ( 2) 11078.307142162 ( 4) 19819.342922446 ( 2) 22669.822991327 ( 4) 23503.389726750 ( 6) 38524.178541503 ( 2) 44278.218703727 ( 4) 72926.082902525 ( 2) 84203.494754842 ( 4) 137309.794062339 ( 2) 159111.186971156 ( 4) 262869.945917745 ( 2) 304712.310752140 ( 4) 526740.171832043 ( 2) 604653.470255905 ( 4) 1158295.995842568 ( 2) 1289864.181281638 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27233428 au (symmetry E1u) - E(HOMO) : -0.36709453 au (symmetry E1u) ------------------------------------------ gap : 0.09476025 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8165537408335721 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8165517854179400 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8172581562454053 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.526030126044 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8165537408 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8165537408 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8165517854 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8165517854 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8172581562 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8172581562 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0196332539 0.0000000000 0.0000000000 F -2.0196332539 0.0000000000 0.0000000000 F 0.0000000000 2.0196322191 0.0000000000 F 0.0000000000 -2.0196322191 0.0000000000 F 0.0000000000 0.0000000000 2.0200060145 F 0.0000000000 0.0000000000 -2.0200060145 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019633 0.000000 F 2 2.019633 4.039267 0.000000 F 1 2.019632 2.856192 2.856192 0.000000 F 2 2.019632 2.856192 2.856192 4.039264 0.000000 F 1 2.020006 2.856456 2.856456 2.856456 2.856456 0.000000 F 2 2.020006 2.856456 2.856456 2.856456 2.856456 4.040012 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019633 bond distance: F 2 U 2.019633 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 bond distance: F 1 U 2.020006 bond distance: F 2 U 2.020006 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.526030126044 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.526030126044 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8165537408 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8165537408 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8165517854 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8165517854 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8172581562 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8172581562 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0196332539 0.0000000000 0.0000000000 F -2.0196332539 0.0000000000 0.0000000000 F 0.0000000000 2.0196322191 0.0000000000 F 0.0000000000 -2.0196322191 0.0000000000 F 0.0000000000 0.0000000000 2.0200060145 F 0.0000000000 0.0000000000 -2.0200060145 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019633 0.000000 F 2 2.019633 4.039267 0.000000 F 1 2.019632 2.856192 2.856192 0.000000 F 2 2.019632 2.856192 2.856192 4.039264 0.000000 F 1 2.020006 2.856456 2.856456 2.856456 2.856456 0.000000 F 2 2.020006 2.856456 2.856456 2.856456 2.856456 4.040012 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019633 bond distance: F 2 U 2.019633 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 bond distance: F 1 U 2.020006 bond distance: F 2 U 2.020006 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.526030126044 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.12 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.50 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Mon Jun 27 00:30:23 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477726374433 * Heading : atomic start for UF6 Mon Jun 27 00:29:55 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min28.898s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137368678539360 number of electrons from numerical integration = 145.9998339098818008 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39589 37 -0.02456 E_HOMO...E_LUMO, symmetry 2: 265 -0.36724 266 -0.27249 It. 1 -28650.64727761 2.87D+04 0.00D+00 3.83D-03 6min 0.695s LL Mon Jun 27 ########## START ITERATION NO. 2 ########## Mon Jun 27 00:30:54 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min28.094s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137337973848162 number of electrons from numerical integration = 146.0002980046368180 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39569 37 -0.02455 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27267 >>> Total wall time: 0.00000000s, and total CPU time : 5min54.086s ########## END ITERATION NO. 2 ########## Mon Jun 27 00:31:24 2016 It. 2 -28650.64777264 4.95D-04 -3.95D-04 1.25D-03 5min54.086s LL Mon Jun 27 ########## START ITERATION NO. 3 ########## Mon Jun 27 00:31:24 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.89% 48.08% 0.01% 0.00% 4min57.484s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143432589062513 number of electrons from numerical integration = 146.0002978988754592 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39576 37 -0.02444 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27238 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.104s ########## END ITERATION NO. 3 ########## Mon Jun 27 00:31:51 2016 It. 3 -28650.64776528 -7.36D-06 3.56D-03 7.23D-03 DIIS 2 5min24.104s LL Mon Jun 27 ########## START ITERATION NO. 4 ########## Mon Jun 27 00:31:51 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.94% 48.42% 0.01% 0.00% 4min57.250s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137000921280332 number of electrons from numerical integration = 146.0002979812245201 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36714 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 5min23.432s ########## END ITERATION NO. 4 ########## Mon Jun 27 00:32:18 2016 It. 4 -28650.64777256 7.28D-06 -3.58D-03 1.47D-03 DIIS 3 5min23.432s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 00:32:18 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.70% 50.12% 0.01% 0.00% 4min49.836s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0138013410260100 number of electrons from numerical integration = 146.0002979705737687 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 5min15.811s ########## END ITERATION NO. 5 ########## Mon Jun 27 00:32:45 2016 It. 5 -28650.64777291 3.52D-07 5.36D-04 1.99D-04 DIIS 4 5min15.811s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 00:32:45 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.57% 51.62% 0.01% 0.00% 4min42.484s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137998696352497 number of electrons from numerical integration = 146.0002979749564815 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 2min 8.000s, and total CPU time : 5min 8.519s ########## END ITERATION NO. 6 ########## Mon Jun 27 00:33:11 2016 It. 6 -28650.64777292 5.42D-09 -4.89D-05 6.27D-05 DIIS 5 5min 8.519s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 00:33:11 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.81% 51.74% 0.02% 0.00% 4min30.625s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137902254015216 number of electrons from numerical integration = 146.0002979755007573 time spent in DFT integration = 13.60 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 4min56.900s ########## END ITERATION NO. 7 ########## Mon Jun 27 00:33:36 2016 It. 7 -28650.64777292 6.91D-10 -3.00D-05 3.63D-06 DIIS 6 4min56.900s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 00:33:36 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.79% 51.72% 0.04% 0.00% 4min12.648s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137942269961968 number of electrons from numerical integration = 146.0002979756196453 time spent in DFT integration = 13.71 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 4min38.082s ########## END ITERATION NO. 8 ########## Mon Jun 27 00:33:59 2016 It. 8 -28650.64777292 7.64D-11 1.65D-06 1.83D-06 DIIS 7 4min38.082s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 00:33:59 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 39.13% 51.19% 0.06% 0.00% 4min 4.586s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137924517157444 number of electrons from numerical integration = 146.0002979755620629 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 4min30.349s ########## END ITERATION NO. 9 ########## Mon Jun 27 00:34:22 2016 It. 9 -28650.64777292 -1.42D-10 -6.32D-07 1.00D-06 DIIS 8 4min30.349s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 00:34:22 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.60% 50.60% 0.06% 0.00% 3min59.211s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137923472407238 number of electrons from numerical integration = 146.0002979755621766 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 4min24.006s ########## END ITERATION NO. 10 ########## Mon Jun 27 00:34:44 2016 It. 10 -28650.64777292 1.09D-10 -4.01D-07 5.62D-07 DIIS 9 4min24.006s LL Mon Jun 27 ########## START ITERATION NO. 11 ########## Mon Jun 27 00:34:44 2016 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.43% 49.34% 0.09% 0.00% 3min49.859s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137925769558933 number of electrons from numerical integration = 146.0002979755743411 time spent in DFT integration = 13.77 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min13.695s ########## END ITERATION NO. 11 ########## Mon Jun 27 00:35:06 2016 It. 11 -28650.64777292 8.73D-11 1.41D-07 4.82D-08 DIIS 9 4min13.695s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64727761 2.87D+04 0.00D+00 3.83D-03 6min 0.695s LL Mon Jun 27 It. 2 -28650.64777264 4.95D-04 -3.95D-04 1.25D-03 5min54.086s LL Mon Jun 27 It. 3 -28650.64776528 -7.36D-06 3.56D-03 7.23D-03 DIIS 2 5min24.104s LL Mon Jun 27 It. 4 -28650.64777256 7.28D-06 -3.58D-03 1.47D-03 DIIS 3 5min23.432s LL Mon Jun 27 It. 5 -28650.64777291 3.52D-07 5.36D-04 1.99D-04 DIIS 4 5min15.811s LL Mon Jun 27 It. 6 -28650.64777292 5.42D-09 -4.89D-05 6.27D-05 DIIS 5 5min 8.519s LL Mon Jun 27 It. 7 -28650.64777292 6.91D-10 -3.00D-05 3.63D-06 DIIS 6 4min56.900s LL Mon Jun 27 It. 8 -28650.64777292 7.64D-11 1.65D-06 1.83D-06 DIIS 7 4min38.082s LL Mon Jun 27 It. 9 -28650.64777292 -1.42D-10 -6.32D-07 1.00D-06 DIIS 8 4min30.349s LL Mon Jun 27 It. 10 -28650.64777292 1.09D-10 -4.01D-07 5.62D-07 DIIS 9 4min24.006s LL Mon Jun 27 It. 11 -28650.64777292 8.73D-11 1.41D-07 4.82D-08 DIIS 9 4min13.695s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 11 iterations. * Average elapsed time per iteration: LL : 23.27272727s TOTAL ENERGY ------------ Electronic energy : -30164.173803046568 Other contributions to the total energy Nuclear repulsion energy : 1513.526030126044 Sum of all contributions to the energy Total energy : -28650.647772920525 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.303990535 ( 2) -792.603213957 ( 2) -200.333768434 ( 2) -134.958662848 ( 2) -134.958661254 ( 2) -128.449165384 ( 2) -128.448151279 ( 2) -128.448149245 ( 2) -51.216468429 ( 2) -27.796147997 ( 2) -27.796144234 ( 2) -26.259416719 ( 2) -26.256552117 ( 2) -26.256547571 ( 2) -24.343533403 ( 2) -24.343528622 ( 2) -24.343421168 ( 2) -11.542673482 ( 2) -3.999824557 ( 2) -3.999821341 ( 2) -3.704097911 ( 2) -3.702771550 ( 2) -3.702767092 ( 2) -1.883217061 ( 2) -1.119627106 ( 2) -1.119527105 ( 2) -1.104401488 ( 2) -0.475646507 ( 2) -0.475551611 ( 2) -0.453962796 ( 2) -0.453908535 ( 2) -0.451534352 ( 2) -0.434463270 ( 2) -0.396867746 ( 2) -0.395821926 ( 2) -0.395784091 ( 2) * Virtual eigenvalues, f = 0.0000 -0.024463428 ( 2) -0.024441258 ( 2) -0.021680701 ( 2) -0.006377623 ( 2) 0.119298913 ( 2) 0.119305886 ( 2) 0.127917138 ( 2) 0.129558676 ( 2) 0.129570461 ( 2) 0.131537131 ( 2) 0.257524890 ( 2) 0.257670602 ( 2) 0.470488382 ( 2) 0.576023380 ( 2) 0.576026006 ( 2) 0.602390251 ( 2) 0.602713143 ( 2) 0.602723328 ( 2) 0.655655938 ( 2) 0.655685103 ( 2) 0.658451723 ( 2) 0.802216818 ( 2) 0.802222828 ( 2) 0.815247896 ( 2) 0.823556587 ( 2) 0.823597242 ( 2) 0.837349285 ( 2) 0.967947779 ( 2) 0.967982550 ( 2) 0.981837806 ( 2) 1.025011788 ( 2) 1.025159621 ( 2) 1.025220043 ( 2) 1.246885163 ( 2) 1.247007658 ( 2) 1.313690920 ( 2) 1.650334991 ( 2) 1.793599749 ( 2) 1.793870389 ( 2) 2.827932712 ( 2) 2.827944919 ( 2) 2.830475490 ( 2) 2.924185450 ( 2) 2.925591013 ( 2) 2.925596966 ( 2) 2.972584572 ( 2) 3.176577332 ( 2) 3.176647052 ( 2) 3.288657579 ( 2) 3.288687540 ( 2) 3.298419839 ( 2) 3.299127538 ( 2) 3.299163311 ( 2) 3.307080463 ( 2) 3.307283592 ( 2) 3.307289701 ( 2) 3.352464848 ( 2) 3.414629472 ( 2) 3.414799104 ( 2) 3.452454138 ( 2) 3.452509077 ( 2) 3.452510585 ( 2) 3.558441452 ( 2) 3.653427878 ( 2) 3.653462835 ( 2) 3.655857824 ( 2) 3.719388911 ( 2) 3.719407693 ( 2) 3.779021975 ( 2) 3.821685633 ( 2) 3.903801563 ( 2) 3.904308339 ( 2) 4.090215568 ( 2) 4.090391261 ( 2) 4.090576009 ( 2) 4.651784689 ( 2) 4.652487853 ( 2) 5.851754191 ( 2) 5.851989234 ( 2) 6.147441912 ( 2) 7.831257132 ( 2) 10.824590599 ( 2) 10.824603137 ( 2) 10.830929357 ( 2) 10.910129648 ( 2) 10.916077441 ( 2) 10.916083541 ( 2) 11.048226786 ( 2) 11.328026580 ( 2) 11.328234196 ( 2) 12.940201988 ( 2) 12.940241628 ( 2) 13.353493114 ( 2) 13.569760339 ( 2) 13.569871290 ( 2) 27.025315718 ( 2) 27.025488987 ( 2) 27.295591248 ( 2) 36.882434121 ( 2) 38.850947331 ( 2) 38.850984969 ( 2) 40.108825601 ( 2) 40.252493294 ( 2) 40.252556728 ( 2) 41.337505684 ( 2) 41.337531401 ( 2) 41.370333230 ( 2) 41.385752924 ( 2) 41.421011205 ( 2) 41.421022085 ( 2) 41.524444602 ( 2) 41.729177456 ( 2) 41.729302133 ( 2) 105.314700075 ( 2) 105.314722120 ( 2) 108.582142468 ( 2) 108.583306253 ( 2) 108.583334186 ( 2) 109.001048446 ( 2) 109.001260267 ( 2) 109.119718505 ( 2) 141.200264257 ( 2) 190.762684029 ( 2) 190.771070115 ( 2) 190.771095399 ( 2) 191.266266933 ( 2) 191.297181859 ( 2) 191.297215794 ( 2) 191.356745953 ( 2) 191.459509268 ( 2) 191.459558385 ( 2) 263.919826914 ( 2) 263.919848875 ( 2) 271.776933574 ( 2) 271.858908469 ( 2) 271.858936337 ( 2) 395.493383884 ( 2) 395.493493885 ( 2) 395.690977117 ( 2) 451.055942309 ( 2) 624.935073296 ( 2) 624.935089821 ( 2) 643.842425142 ( 2) 643.906028778 ( 2) 643.906049412 ( 2) 1245.165529502 ( 2) 1429.703311445 ( 4) 1442.372744768 ( 4) 1442.538065893 ( 2) 1477.138467788 ( 2) 1477.186964992 ( 4) 3053.241735737 ( 2) 3214.897674880 ( 4) 3339.930773607 ( 2) 3339.965081558 ( 4) 5588.569964797 ( 4) 5588.689126599 ( 2) 6722.623680020 ( 2) 7187.974813072 ( 4) 7531.157474831 ( 2) 7531.179005618 ( 4) 13398.538156555 ( 2) 16236.816876096 ( 4) 17223.633294710 ( 6) 23503.364952650 ( 4) 23503.420842551 ( 2) 24635.923766612 ( 2) 39128.980191226 ( 4) 42422.072886397 ( 6) 42755.381496394 ( 2) 71494.862496259 ( 2) 117124.996082160 ( 2) 190541.631253356 ( 2) 311475.446063029 ( 2) 518823.461820006 ( 2) 898377.951058815 ( 2) 1699492.860023324 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.465897333 ( 2) -625.091578090 ( 4) -187.489782425 ( 2) -155.372116917 ( 2) -155.372114674 ( 2) -45.421157227 ( 2) -37.046814893 ( 2) -37.046811067 ( 2) -24.343532010 ( 4) -24.343422157 ( 2) -14.102950969 ( 2) -14.100222291 ( 2) -14.100217718 ( 2) -13.706220869 ( 2) -13.703743073 ( 2) -13.703741851 ( 2) -13.702217703 ( 2) -9.291963972 ( 2) -7.304993564 ( 2) -7.304992048 ( 2) -1.274416447 ( 2) -1.157280023 ( 2) -1.157151483 ( 2) -1.045753679 ( 2) -0.833165083 ( 2) -0.833154786 ( 2) -0.442062209 ( 2) -0.440982291 ( 2) -0.440965597 ( 2) -0.424976230 ( 2) -0.424937746 ( 2) -0.424814390 ( 2) -0.404707501 ( 2) -0.367152545 ( 2) -0.367150246 ( 2) * Virtual eigenvalues, f = 0.0000 -0.272426754 ( 2) -0.241139717 ( 2) -0.241128515 ( 2) -0.234271725 ( 2) -0.192528709 ( 2) -0.192497790 ( 2) -0.188672501 ( 2) 0.016463210 ( 2) 0.018332705 ( 2) 0.018337623 ( 2) 0.143587708 ( 2) 0.150436110 ( 2) 0.150439753 ( 2) 0.159159663 ( 2) 0.179334493 ( 2) 0.179336596 ( 2) 0.179399408 ( 2) 0.199255635 ( 2) 0.208248906 ( 2) 0.208262410 ( 2) 0.380937044 ( 2) 0.437578442 ( 2) 0.437912223 ( 2) 0.437935679 ( 2) 0.459843560 ( 2) 0.481054624 ( 2) 0.481078667 ( 2) 0.648913124 ( 2) 0.657623346 ( 2) 0.657636618 ( 2) 0.772235073 ( 4) 0.772485982 ( 2) 0.806221457 ( 2) 0.810659887 ( 2) 0.810668485 ( 2) 0.914796110 ( 2) 0.920541645 ( 2) 0.923167670 ( 2) 0.923176487 ( 2) 0.961258493 ( 2) 0.991044122 ( 2) 0.991084834 ( 2) 1.200759408 ( 2) 1.285520381 ( 2) 1.285736671 ( 2) 1.473320479 ( 2) 1.564928553 ( 2) 1.564980243 ( 2) 2.767060574 ( 2) 2.767188753 ( 2) 2.768824228 ( 2) 2.826529766 ( 2) 2.836061374 ( 2) 2.836084897 ( 2) 2.938603597 ( 2) 3.048041490 ( 2) 3.048063542 ( 2) 3.048461816 ( 2) 3.086208298 ( 2) 3.091137854 ( 2) 3.091185017 ( 2) 3.141483152 ( 2) 3.141578385 ( 2) 3.148494280 ( 2) 3.352364558 ( 2) 3.352450078 ( 2) 3.400522747 ( 2) 3.400631150 ( 2) 3.400751570 ( 2) 3.438995948 ( 2) 3.649290077 ( 2) 3.649514659 ( 2) 3.649891864 ( 2) 3.679723519 ( 2) 3.680683528 ( 2) 3.680706165 ( 2) 3.930574995 ( 2) 4.013218133 ( 2) 4.013321749 ( 2) 5.930234012 ( 2) 5.946775562 ( 2) 5.946894614 ( 2) 6.017011849 ( 2) 7.280204381 ( 2) 7.280401129 ( 2) 10.321870663 ( 2) 10.357693042 ( 2) 10.357728530 ( 2) 10.464651179 ( 2) 10.490074466 ( 2) 10.490129984 ( 2) 10.503822907 ( 2) 10.923307910 ( 2) 10.923322033 ( 2) 10.930259603 ( 2) 10.931998834 ( 2) 10.933841337 ( 2) 10.933891774 ( 2) 11.159162321 ( 2) 11.159321914 ( 2) 11.160193498 ( 2) 25.121808407 ( 2) 27.137446813 ( 2) 27.137468980 ( 2) 27.137622650 ( 2) 30.163234723 ( 2) 30.163437685 ( 2) 32.873767404 ( 2) 32.917893786 ( 2) 32.917899804 ( 2) 33.277134334 ( 2) 33.310576886 ( 2) 33.310588379 ( 2) 33.343976361 ( 2) 41.388536998 ( 2) 41.388540216 ( 2) 41.401856812 ( 2) 41.433911026 ( 2) 41.433948248 ( 2) 41.441684364 ( 2) 41.563862123 ( 2) 41.585167396 ( 2) 41.585203322 ( 2) 89.370986466 ( 2) 92.509005212 ( 2) 92.539912583 ( 4) 93.593518684 ( 2) 93.615726614 ( 2) 93.615733614 ( 2) 93.642091606 ( 2) 104.840872544 ( 2) 104.841047799 ( 2) 108.989667525 ( 2) 108.989672542 ( 2) 108.989818767 ( 2) 190.763373470 ( 2) 190.763392752 ( 2) 190.804796888 ( 2) 191.310057016 ( 2) 191.310105811 ( 2) 191.316760026 ( 2) 191.354171811 ( 2) 191.402302154 ( 2) 191.402307525 ( 2) 246.072661919 ( 2) 246.094312399 ( 4) 249.257733769 ( 2) 249.273005025 ( 2) 249.273010571 ( 2) 249.290393270 ( 2) 274.013745827 ( 2) 316.381922941 ( 2) 316.382068858 ( 2) 395.580268586 ( 4) 395.580408527 ( 2) 662.992643769 ( 2) 663.006493477 ( 4) 673.916556653 ( 2) 673.926229049 ( 2) 673.926232659 ( 2) 673.937454601 ( 2) 757.133783303 ( 2) 865.153882320 ( 2) 865.153998912 ( 2) 1442.445791057 ( 6) 1918.683903489 ( 2) 1986.748355148 ( 2) 1986.755385072 ( 4) 2039.940823629 ( 2) 2039.945648124 ( 4) 2039.951422556 ( 2) 2179.346984316 ( 4) 4483.638376235 ( 2) 5089.179095512 ( 4) 5588.622836603 ( 6) 9730.003827359 ( 2) 11078.306982746 ( 4) 19819.342777712 ( 2) 22669.822848846 ( 4) 23503.389752462 ( 6) 38524.178408742 ( 2) 44278.218572647 ( 4) 72926.082777021 ( 2) 84203.494630384 ( 4) 137309.793940751 ( 2) 159111.186850127 ( 4) 262869.945798089 ( 2) 304712.310632746 ( 4) 526740.171713317 ( 2) 604653.470137279 ( 4) 1158295.995724367 ( 2) 1289864.181163526 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27242675 au (symmetry E1u) - E(HOMO) : -0.36715025 au (symmetry E1u) ------------------------------------------ gap : 0.09472349 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8165537408335721 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8165517854179400 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8158439426830322 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.712986160389 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8165537408 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8165537408 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8165517854 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8165517854 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8158439427 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8158439427 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0196332539 0.0000000000 0.0000000000 F -2.0196332539 0.0000000000 0.0000000000 F 0.0000000000 2.0196322191 0.0000000000 F 0.0000000000 -2.0196322191 0.0000000000 F 0.0000000000 0.0000000000 2.0192576449 F 0.0000000000 0.0000000000 -2.0192576449 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019633 0.000000 F 2 2.019633 4.039267 0.000000 F 1 2.019632 2.856192 2.856192 0.000000 F 2 2.019632 2.856192 2.856192 4.039264 0.000000 F 1 2.019258 2.855927 2.855927 2.855926 2.855926 0.000000 F 2 2.019258 2.855927 2.855927 2.855926 2.855926 4.038515 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019633 bond distance: F 2 U 2.019633 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 bond distance: F 1 U 2.019258 bond distance: F 2 U 2.019258 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.712986160389 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.712986160389 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8165537408 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8165537408 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8165517854 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8165517854 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8158439427 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8158439427 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0196332539 0.0000000000 0.0000000000 F -2.0196332539 0.0000000000 0.0000000000 F 0.0000000000 2.0196322191 0.0000000000 F 0.0000000000 -2.0196322191 0.0000000000 F 0.0000000000 0.0000000000 2.0192576449 F 0.0000000000 0.0000000000 -2.0192576449 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019633 0.000000 F 2 2.019633 4.039267 0.000000 F 1 2.019632 2.856192 2.856192 0.000000 F 2 2.019632 2.856192 2.856192 4.039264 0.000000 F 1 2.019258 2.855927 2.855927 2.855926 2.855926 0.000000 F 2 2.019258 2.855927 2.855927 2.855926 2.855926 4.038515 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019633 bond distance: F 2 U 2.019633 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 bond distance: F 1 U 2.019258 bond distance: F 2 U 2.019258 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.712986160389 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.60 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 40.43 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Mon Jun 27 00:35:13 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477729204380 * Heading : atomic start for UF6 Mon Jun 27 00:34:44 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min28.906s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.13 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0144488220366839 number of electrons from numerical integration = 146.0007632452870041 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39568 37 -0.02427 E_HOMO...E_LUMO, symmetry 2: 265 -0.36698 266 -0.27227 It. 1 -28650.64826857 2.87D+04 0.00D+00 4.71D-03 5min59.632s LL Mon Jun 27 ########## START ITERATION NO. 2 ########## Mon Jun 27 00:35:43 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min28.508s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0144519670312775 number of electrons from numerical integration = 146.0002992968230728 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39569 37 -0.02428 E_HOMO...E_LUMO, symmetry 2: 265 -0.36704 266 -0.27209 >>> Total wall time: 0.00000000s, and total CPU time : 5min54.175s ########## END ITERATION NO. 2 ########## Mon Jun 27 00:36:13 2016 It. 2 -28650.64777190 -4.97D-04 -7.16D-04 1.93D-03 5min54.175s LL Mon Jun 27 ########## START ITERATION NO. 3 ########## Mon Jun 27 00:36:13 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.63% 47.71% 0.01% 0.00% 4min58.562s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0138507080545196 number of electrons from numerical integration = 146.0002994038129316 time spent in DFT integration = 13.57 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39575 37 -0.02438 E_HOMO...E_LUMO, symmetry 2: 265 -0.36710 266 -0.27243 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.123s ########## END ITERATION NO. 3 ########## Mon Jun 27 00:36:41 2016 It. 3 -28650.64775975 -1.22D-05 -3.54D-03 9.04D-03 DIIS 2 5min24.123s LL Mon Jun 27 ########## START ITERATION NO. 4 ########## Mon Jun 27 00:36:41 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.61% 48.15% 0.01% 0.00% 4min58.859s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0146031912762510 number of electrons from numerical integration = 146.0002993051168971 time spent in DFT integration = 13.58 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36710 266 -0.27233 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.498s ########## END ITERATION NO. 4 ########## Mon Jun 27 00:37:08 2016 It. 4 -28650.64777147 1.17D-05 4.22D-03 2.75D-03 DIIS 3 5min24.498s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 00:37:08 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.90% 49.48% 0.01% 0.00% 4min53.516s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143755967129664 number of electrons from numerical integration = 146.0002993321818110 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36709 266 -0.27233 >>> Total wall time: 2min 8.000s, and total CPU time : 5min20.144s ########## END ITERATION NO. 5 ########## Mon Jun 27 00:37:35 2016 It. 5 -28650.64777261 1.14D-06 -1.24D-03 3.68D-04 DIIS 4 5min20.144s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 00:37:35 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.07% 50.92% 0.01% 0.00% 4min44.406s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143865865360340 number of electrons from numerical integration = 146.0002993268132059 time spent in DFT integration = 13.73 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36709 266 -0.27233 >>> Total wall time: 0.00000000s, and total CPU time : 5min 9.555s ########## END ITERATION NO. 6 ########## Mon Jun 27 00:38:01 2016 It. 6 -28650.64777264 2.31D-08 9.49D-05 7.98D-05 DIIS 5 5min 9.555s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 00:38:01 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.22% 51.80% 0.02% 0.00% 4min33.188s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143951531948687 number of electrons from numerical integration = 146.0002993261509232 time spent in DFT integration = 13.56 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36709 266 -0.27233 >>> Total wall time: 0.00000000s, and total CPU time : 4min57.946s ########## END ITERATION NO. 7 ########## Mon Jun 27 00:38:26 2016 It. 7 -28650.64777264 1.11D-09 2.93D-05 3.58D-06 DIIS 6 4min57.946s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 00:38:26 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.67% 51.77% 0.03% 0.00% 4min13.656s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143913465013839 number of electrons from numerical integration = 146.0002993260683866 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36709 266 -0.27233 >>> Total wall time: 0.00000000s, and total CPU time : 4min38.985s ########## END ITERATION NO. 8 ########## Mon Jun 27 00:38:50 2016 It. 8 -28650.64777264 -5.09D-11 -2.03D-06 1.69D-06 DIIS 7 4min38.985s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 00:38:50 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.16% 50.73% 0.06% 0.00% 4min 1.547s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143934915244017 number of electrons from numerical integration = 146.0002993261270774 time spent in DFT integration = 13.60 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36709 266 -0.27233 >>> Total wall time: 0.00000000s, and total CPU time : 4min25.795s ########## END ITERATION NO. 9 ########## Mon Jun 27 00:39:12 2016 It. 9 -28650.64777264 1.27D-10 4.87D-07 6.83D-07 DIIS 8 4min25.795s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 00:39:12 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.52% 49.24% 0.09% 0.00% 3min49.812s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143930980013920 number of electrons from numerical integration = 146.0002993261041695 time spent in DFT integration = 13.64 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min13.051s ########## END ITERATION NO. 10 ########## Mon Jun 27 00:39:34 2016 It. 10 -28650.64777264 -3.75D-10 2.09D-07 9.38D-08 DIIS 8 4min13.051s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64826857 2.87D+04 0.00D+00 4.71D-03 5min59.632s LL Mon Jun 27 It. 2 -28650.64777190 -4.97D-04 -7.16D-04 1.93D-03 5min54.175s LL Mon Jun 27 It. 3 -28650.64775975 -1.22D-05 -3.54D-03 9.04D-03 DIIS 2 5min24.123s LL Mon Jun 27 It. 4 -28650.64777147 1.17D-05 4.22D-03 2.75D-03 DIIS 3 5min24.498s LL Mon Jun 27 It. 5 -28650.64777261 1.14D-06 -1.24D-03 3.68D-04 DIIS 4 5min20.144s LL Mon Jun 27 It. 6 -28650.64777264 2.31D-08 9.49D-05 7.98D-05 DIIS 5 5min 9.555s LL Mon Jun 27 It. 7 -28650.64777264 1.11D-09 2.93D-05 3.58D-06 DIIS 6 4min57.946s LL Mon Jun 27 It. 8 -28650.64777264 -5.09D-11 -2.03D-06 1.69D-06 DIIS 7 4min38.985s LL Mon Jun 27 It. 9 -28650.64777264 1.27D-10 4.87D-07 6.83D-07 DIIS 8 4min25.795s LL Mon Jun 27 It. 10 -28650.64777264 -3.75D-10 2.09D-07 9.38D-08 DIIS 8 4min13.051s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 12.80000000s TOTAL ENERGY ------------ Electronic energy : -30164.360758797215 Other contributions to the total energy Nuclear repulsion energy : 1513.712986160389 Sum of all contributions to the energy Total energy : -28650.647772636825 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.303873602 ( 2) -792.603099426 ( 2) -200.333657036 ( 2) -134.958551189 ( 2) -134.958549584 ( 2) -128.449054012 ( 2) -128.448039641 ( 2) -128.448037595 ( 2) -51.216358361 ( 2) -27.796038197 ( 2) -27.796034412 ( 2) -26.259307573 ( 2) -26.256442119 ( 2) -26.256437546 ( 2) -24.343556132 ( 2) -24.343447980 ( 2) -24.343443396 ( 2) -11.542567184 ( 2) -3.999721199 ( 2) -3.999717963 ( 2) -3.703994153 ( 2) -3.702669215 ( 2) -3.702664727 ( 2) -1.883147129 ( 2) -1.119652767 ( 2) -1.119551728 ( 2) -1.104400970 ( 2) -0.475666913 ( 2) -0.475571363 ( 2) -0.453996588 ( 2) -0.453943020 ( 2) -0.451567936 ( 2) -0.434447399 ( 2) -0.396870014 ( 2) -0.395824875 ( 2) -0.395785699 ( 2) * Virtual eigenvalues, f = 0.0000 -0.024347529 ( 2) -0.024325206 ( 2) -0.021659740 ( 2) -0.006262892 ( 2) 0.119327402 ( 2) 0.119334212 ( 2) 0.127951327 ( 2) 0.129558241 ( 2) 0.129570013 ( 2) 0.131536823 ( 2) 0.257736370 ( 2) 0.257882968 ( 2) 0.470490372 ( 2) 0.576050002 ( 2) 0.576052641 ( 2) 0.602410204 ( 2) 0.602732774 ( 2) 0.602743374 ( 2) 0.655637726 ( 2) 0.655666736 ( 2) 0.658431946 ( 2) 0.802225779 ( 2) 0.802231722 ( 2) 0.815265911 ( 2) 0.823519897 ( 2) 0.823561022 ( 2) 0.837231949 ( 2) 0.968058233 ( 2) 0.968093216 ( 2) 0.981953990 ( 2) 1.025187179 ( 2) 1.025347056 ( 2) 1.025391174 ( 2) 1.247025283 ( 2) 1.247148298 ( 2) 1.313834645 ( 2) 1.650613275 ( 2) 1.793917115 ( 2) 1.794188772 ( 2) 2.827970514 ( 2) 2.827982713 ( 2) 2.830515824 ( 2) 2.924262104 ( 2) 2.925667677 ( 2) 2.925673611 ( 2) 2.972557687 ( 2) 3.176695778 ( 2) 3.176765285 ( 2) 3.288746553 ( 2) 3.288777040 ( 2) 3.298474827 ( 2) 3.299187002 ( 2) 3.299221586 ( 2) 3.307194873 ( 2) 3.307398030 ( 2) 3.307404021 ( 2) 3.352452540 ( 2) 3.414460348 ( 2) 3.414631599 ( 2) 3.452535334 ( 2) 3.452592216 ( 2) 3.452593684 ( 2) 3.558811353 ( 2) 3.653622852 ( 2) 3.653657743 ( 2) 3.656001777 ( 2) 3.719451998 ( 2) 3.719471213 ( 2) 3.778787822 ( 2) 3.821791585 ( 2) 3.903570962 ( 2) 3.904072820 ( 2) 4.090572982 ( 2) 4.090828627 ( 2) 4.090922074 ( 2) 4.652611770 ( 2) 4.653318179 ( 2) 5.852065381 ( 2) 5.852301844 ( 2) 6.147605335 ( 2) 7.832026524 ( 2) 10.824644934 ( 2) 10.824657496 ( 2) 10.830984124 ( 2) 10.910220154 ( 2) 10.916167984 ( 2) 10.916174087 ( 2) 11.048259407 ( 2) 11.328324727 ( 2) 11.328533175 ( 2) 12.940359942 ( 2) 12.940399870 ( 2) 13.353632745 ( 2) 13.569976898 ( 2) 13.570088776 ( 2) 27.025572635 ( 2) 27.025746956 ( 2) 27.295817970 ( 2) 36.883056994 ( 2) 38.851099420 ( 2) 38.851137380 ( 2) 40.108957398 ( 2) 40.252665310 ( 2) 40.252729331 ( 2) 41.337555211 ( 2) 41.337581062 ( 2) 41.370382061 ( 2) 41.385829614 ( 2) 41.421088570 ( 2) 41.421099509 ( 2) 41.524473194 ( 2) 41.729392960 ( 2) 41.729517970 ( 2) 105.314835677 ( 2) 105.314857953 ( 2) 108.582274430 ( 2) 108.583383140 ( 2) 108.583410944 ( 2) 109.001351920 ( 2) 109.001564631 ( 2) 109.119932875 ( 2) 141.200818174 ( 2) 190.762735619 ( 2) 190.771133083 ( 2) 190.771158331 ( 2) 191.266301754 ( 2) 191.297237196 ( 2) 191.297271260 ( 2) 191.356781987 ( 2) 191.459648351 ( 2) 191.459697621 ( 2) 263.919962384 ( 2) 263.919984551 ( 2) 271.777062189 ( 2) 271.859047464 ( 2) 271.859075613 ( 2) 395.493580191 ( 2) 395.493690869 ( 2) 395.691168576 ( 2) 451.056440381 ( 2) 624.935204274 ( 2) 624.935220958 ( 2) 643.842551168 ( 2) 643.906162178 ( 2) 643.906183026 ( 2) 1245.165972059 ( 2) 1429.703438371 ( 4) 1442.372911099 ( 4) 1442.538229912 ( 2) 1477.138591893 ( 2) 1477.187094688 ( 4) 3053.242119560 ( 2) 3214.897799729 ( 4) 3339.930896024 ( 2) 3339.965207550 ( 4) 5588.570087750 ( 4) 5588.689248350 ( 2) 6722.624002339 ( 2) 7187.974935236 ( 4) 7531.157595437 ( 2) 7531.179128440 ( 4) 13398.538422041 ( 2) 16236.816995896 ( 4) 17223.633413684 ( 6) 23503.365016889 ( 4) 23503.420906263 ( 2) 24635.923985904 ( 2) 39128.980309566 ( 4) 42422.073004446 ( 6) 42755.381681525 ( 2) 71494.862657610 ( 2) 117124.996227574 ( 2) 190541.631388369 ( 2) 311475.446191362 ( 2) 518823.461944010 ( 2) 898377.951180012 ( 2) 1699492.860142714 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.465782320 ( 2) -625.091463542 ( 4) -187.489670830 ( 2) -155.372005639 ( 2) -155.372003383 ( 2) -45.421047141 ( 2) -37.046705089 ( 2) -37.046701240 ( 2) -24.343556905 ( 2) -24.343446770 ( 4) -14.102841943 ( 2) -14.100112476 ( 2) -14.100107876 ( 2) -13.706111988 ( 2) -13.703633497 ( 2) -13.703632258 ( 2) -13.702107651 ( 2) -9.291857995 ( 2) -7.304888576 ( 2) -7.304887050 ( 2) -1.274425929 ( 2) -1.157332119 ( 2) -1.157202948 ( 2) -1.045683860 ( 2) -0.833080261 ( 2) -0.833069922 ( 2) -0.442079214 ( 2) -0.441001675 ( 2) -0.440985114 ( 2) -0.424985545 ( 2) -0.424965077 ( 2) -0.424829617 ( 2) -0.404688254 ( 2) -0.367096830 ( 2) -0.367094525 ( 2) * Virtual eigenvalues, f = 0.0000 -0.272334280 ( 2) -0.241033493 ( 2) -0.241022224 ( 2) -0.234172331 ( 2) -0.192395253 ( 2) -0.192364321 ( 2) -0.188546917 ( 2) 0.016470037 ( 2) 0.018338223 ( 2) 0.018343153 ( 2) 0.143616243 ( 2) 0.150454197 ( 2) 0.150457846 ( 2) 0.159170989 ( 2) 0.179339275 ( 2) 0.179341316 ( 2) 0.179404158 ( 2) 0.199263780 ( 2) 0.208255964 ( 2) 0.208269531 ( 2) 0.380947614 ( 2) 0.437621366 ( 2) 0.437955578 ( 2) 0.437977818 ( 2) 0.459894270 ( 2) 0.481098922 ( 2) 0.481123077 ( 2) 0.648922479 ( 2) 0.657632703 ( 2) 0.657646090 ( 2) 0.772259939 ( 4) 0.772510380 ( 2) 0.806260175 ( 2) 0.810692691 ( 2) 0.810701312 ( 2) 0.914817648 ( 2) 0.920601264 ( 2) 0.923227566 ( 2) 0.923236468 ( 2) 0.961289578 ( 2) 0.991056879 ( 2) 0.991097850 ( 2) 1.201136039 ( 2) 1.285825531 ( 2) 1.286043500 ( 2) 1.473305651 ( 2) 1.565030549 ( 2) 1.565082912 ( 2) 2.767081973 ( 2) 2.767230032 ( 2) 2.768845865 ( 2) 2.826702454 ( 2) 2.836235315 ( 2) 2.836258685 ( 2) 2.938653457 ( 2) 3.048081856 ( 2) 3.048103647 ( 2) 3.048501554 ( 2) 3.086198317 ( 2) 3.091133907 ( 2) 3.091180656 ( 2) 3.141631891 ( 2) 3.141725896 ( 2) 3.148626907 ( 2) 3.352351956 ( 2) 3.352437926 ( 2) 3.400493354 ( 2) 3.400655736 ( 2) 3.400715026 ( 2) 3.439064825 ( 2) 3.649579393 ( 2) 3.649714943 ( 2) 3.650194049 ( 2) 3.679836779 ( 2) 3.680796800 ( 2) 3.680820360 ( 2) 3.930832291 ( 2) 4.013450083 ( 2) 4.013555442 ( 2) 5.930237518 ( 2) 5.946775108 ( 2) 5.946893948 ( 2) 6.017271933 ( 2) 7.280504014 ( 2) 7.280701276 ( 2) 10.321972676 ( 2) 10.357766706 ( 2) 10.357802266 ( 2) 10.464754461 ( 2) 10.490149855 ( 2) 10.490205576 ( 2) 10.503869478 ( 2) 10.923368382 ( 2) 10.923382900 ( 2) 10.930312443 ( 2) 10.932053677 ( 2) 10.933900508 ( 2) 10.933950810 ( 2) 11.159412286 ( 2) 11.159546768 ( 2) 11.160450187 ( 2) 25.122119158 ( 2) 27.137406569 ( 2) 27.137558864 ( 2) 27.137584557 ( 2) 30.163545463 ( 2) 30.163749272 ( 2) 32.873875746 ( 2) 32.917995955 ( 2) 32.918001970 ( 2) 33.277242596 ( 2) 33.310680997 ( 2) 33.310692473 ( 2) 33.344075180 ( 2) 41.388610737 ( 2) 41.388614161 ( 2) 41.401919156 ( 2) 41.433974893 ( 2) 41.434012409 ( 2) 41.441741470 ( 2) 41.564012719 ( 2) 41.585298914 ( 2) 41.585335070 ( 2) 89.371275766 ( 2) 92.509115966 ( 2) 92.540021487 ( 4) 93.593629158 ( 2) 93.615836695 ( 2) 93.615843697 ( 2) 93.642197867 ( 2) 104.841156847 ( 2) 104.841332854 ( 2) 108.989629850 ( 2) 108.989776755 ( 2) 108.989781945 ( 2) 190.763440838 ( 2) 190.763460237 ( 2) 190.804850498 ( 2) 191.310107024 ( 2) 191.310156325 ( 2) 191.316805567 ( 2) 191.354274046 ( 2) 191.402385758 ( 2) 191.402391176 ( 2) 246.072773754 ( 2) 246.094422481 ( 4) 249.257845339 ( 2) 249.273116219 ( 2) 249.273121770 ( 2) 249.290501977 ( 2) 274.014006279 ( 2) 316.382179446 ( 2) 316.382325997 ( 2) 395.580234096 ( 2) 395.580374374 ( 4) 662.992756792 ( 2) 663.006605182 ( 4) 673.916669505 ( 2) 673.926341558 ( 2) 673.926345187 ( 2) 673.937565281 ( 2) 757.134016328 ( 2) 865.154111850 ( 2) 865.154228950 ( 2) 1442.445759159 ( 6) 1918.684110759 ( 2) 1986.748469794 ( 2) 1986.755498902 ( 4) 2039.940938217 ( 2) 2039.945762432 ( 4) 2039.951535818 ( 2) 2179.347188685 ( 4) 4483.638559578 ( 2) 5089.179276237 ( 4) 5588.622807340 ( 6) 9730.003989296 ( 2) 11078.307142130 ( 4) 19819.342922447 ( 2) 22669.822991308 ( 4) 23503.389726630 ( 6) 38524.178541502 ( 2) 44278.218703717 ( 4) 72926.082902525 ( 2) 84203.494754837 ( 4) 137309.794062337 ( 2) 159111.186971155 ( 4) 262869.945917742 ( 2) 304712.310752137 ( 4) 526740.171832038 ( 2) 604653.470255900 ( 4) 1158295.995842542 ( 2) 1289864.181281618 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27233428 au (symmetry E1u) - E(HOMO) : -0.36709453 au (symmetry E1u) ------------------------------------------ gap : 0.09476025 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8165537408335721 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8165517854179400 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8165510494642185 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.619492369618 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8165537408 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8165537408 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8165517854 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8165517854 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8165510495 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8165510495 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0196332539 0.0000000000 0.0000000000 F -2.0196332539 0.0000000000 0.0000000000 F 0.0000000000 2.0196322191 0.0000000000 F 0.0000000000 -2.0196322191 0.0000000000 F 0.0000000000 0.0000000000 2.0196318297 F 0.0000000000 0.0000000000 -2.0196318297 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019633 0.000000 F 2 2.019633 4.039267 0.000000 F 1 2.019632 2.856192 2.856192 0.000000 F 2 2.019632 2.856192 2.856192 4.039264 0.000000 F 1 2.019632 2.856192 2.856192 2.856191 2.856191 0.000000 F 2 2.019632 2.856192 2.856192 2.856191 2.856191 4.039264 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019633 bond distance: F 2 U 2.019633 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.619492369618 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.619492369618 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8165537408 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8165537408 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8165517854 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8165517854 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8165510495 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8165510495 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0196332539 0.0000000000 0.0000000000 F -2.0196332539 0.0000000000 0.0000000000 F 0.0000000000 2.0196322191 0.0000000000 F 0.0000000000 -2.0196322191 0.0000000000 F 0.0000000000 0.0000000000 2.0196318297 F 0.0000000000 0.0000000000 -2.0196318297 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019633 0.000000 F 2 2.019633 4.039267 0.000000 F 1 2.019632 2.856192 2.856192 0.000000 F 2 2.019632 2.856192 2.856192 4.039264 0.000000 F 1 2.019632 2.856192 2.856192 2.856191 2.856191 0.000000 F 2 2.019632 2.856192 2.856192 2.856191 2.856191 4.039264 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019633 bond distance: F 2 U 2.019633 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 bond distance: F 1 U 2.019632 bond distance: F 2 U 2.019632 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.619492369618 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.24 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.52 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 40.31 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Mon Jun 27 00:39:40 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477726371995 * Heading : atomic start for UF6 Mon Jun 27 00:39:12 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min28.672s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140649247671263 number of electrons from numerical integration = 146.0000666427917508 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39584 37 -0.02445 E_HOMO...E_LUMO, symmetry 2: 265 -0.36716 266 -0.27241 It. 1 -28650.64752512 2.87D+04 0.00D+00 2.36D-03 5min58.964s LL Mon Jun 27 ########## START ITERATION NO. 2 ########## Mon Jun 27 00:40:11 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min27.211s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140632042312063 number of electrons from numerical integration = 146.0002986721178502 time spent in DFT integration = 13.65 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39573 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36710 266 -0.27250 >>> Total wall time: 0.00000000s, and total CPU time : 5min54.410s ########## END ITERATION NO. 2 ########## Mon Jun 27 00:40:41 2016 It. 2 -28650.64777271 2.48D-04 3.58D-04 9.65D-04 5min54.410s LL Mon Jun 27 ########## START ITERATION NO. 3 ########## Mon Jun 27 00:40:41 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.40% 48.48% 0.01% 0.00% 4min55.578s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0143680710622220 number of electrons from numerical integration = 146.0002986189287526 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02438 E_HOMO...E_LUMO, symmetry 2: 265 -0.36711 266 -0.27233 >>> Total wall time: 0.00000000s, and total CPU time : 5min20.712s ########## END ITERATION NO. 3 ########## Mon Jun 27 00:41:08 2016 It. 3 -28650.64776964 -3.07D-06 1.78D-03 4.55D-03 DIIS 2 5min20.712s LL Mon Jun 27 ########## START ITERATION NO. 4 ########## Mon Jun 27 00:41:08 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.45% 48.86% 0.01% 0.00% 4min55.078s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0139872140649686 number of electrons from numerical integration = 146.0002986680574963 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02439 E_HOMO...E_LUMO, symmetry 2: 265 -0.36712 266 -0.27238 >>> Total wall time: 0.00000000s, and total CPU time : 5min19.908s ########## END ITERATION NO. 4 ########## Mon Jun 27 00:41:35 2016 It. 4 -28650.64777261 2.96D-06 -2.12D-03 1.38D-03 DIIS 3 5min19.908s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 00:41:35 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.70% 50.25% 0.01% 0.00% 4min49.734s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0141012196955899 number of electrons from numerical integration = 146.0002986545000283 time spent in DFT integration = 13.83 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02439 E_HOMO...E_LUMO, symmetry 2: 265 -0.36712 266 -0.27238 >>> Total wall time: 2min 8.000s, and total CPU time : 5min14.810s ########## END ITERATION NO. 5 ########## Mon Jun 27 00:42:02 2016 It. 5 -28650.64777289 2.86D-07 6.23D-04 1.85D-04 DIIS 4 5min14.810s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 00:42:02 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.10% 51.45% 0.02% 0.00% 4min40.516s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140962670325280 number of electrons from numerical integration = 146.0002986571955716 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02439 E_HOMO...E_LUMO, symmetry 2: 265 -0.36712 266 -0.27238 >>> Total wall time: 0.00000000s, and total CPU time : 5min 7.119s ########## END ITERATION NO. 6 ########## Mon Jun 27 00:42:28 2016 It. 6 -28650.64777290 5.76D-09 -4.75D-05 4.07D-05 DIIS 5 5min 7.119s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 00:42:28 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.54% 51.95% 0.03% 0.00% 4min28.133s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140915705219413 number of electrons from numerical integration = 146.0002986575220802 time spent in DFT integration = 13.63 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02439 E_HOMO...E_LUMO, symmetry 2: 265 -0.36712 266 -0.27238 >>> Total wall time: 0.00000000s, and total CPU time : 4min52.817s ########## END ITERATION NO. 7 ########## Mon Jun 27 00:42:52 2016 It. 7 -28650.64777290 3.06D-10 -1.50D-05 1.76D-06 DIIS 6 4min52.817s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 00:42:52 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 38.31% 51.42% 0.04% 0.00% 4min 7.469s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140936677107675 number of electrons from numerical integration = 146.0002986575691466 time spent in DFT integration = 13.52 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02439 E_HOMO...E_LUMO, symmetry 2: 265 -0.36712 266 -0.27238 >>> Total wall time: 0.00000000s, and total CPU time : 4min31.702s ########## END ITERATION NO. 8 ########## Mon Jun 27 00:43:15 2016 It. 8 -28650.64777290 -1.89D-10 9.85D-07 9.04D-07 DIIS 7 4min31.702s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 00:43:15 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 42.31% 49.76% 0.08% 0.00% 3min54.156s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140925357692367 number of electrons from numerical integration = 146.0002986575389059 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02439 E_HOMO...E_LUMO, symmetry 2: 265 -0.36712 266 -0.27238 >>> Total wall time: 0.00000000s, and total CPU time : 4min17.587s ########## END ITERATION NO. 9 ########## Mon Jun 27 00:43:37 2016 It. 9 -28650.64777290 4.73D-11 -2.49D-07 3.48D-07 DIIS 8 4min17.587s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 00:43:37 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 45.72% 48.05% 0.10% 0.00% 3min42.344s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140927093943901 number of electrons from numerical integration = 146.0002986575503598 time spent in DFT integration = 13.62 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min 7.246s ########## END ITERATION NO. 10 ########## Mon Jun 27 00:43:58 2016 It. 10 -28650.64777290 5.46D-11 -1.67D-07 4.69D-08 DIIS 8 4min 7.246s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64752512 2.87D+04 0.00D+00 2.36D-03 5min58.964s LL Mon Jun 27 It. 2 -28650.64777271 2.48D-04 3.58D-04 9.65D-04 5min54.410s LL Mon Jun 27 It. 3 -28650.64776964 -3.07D-06 1.78D-03 4.55D-03 DIIS 2 5min20.712s LL Mon Jun 27 It. 4 -28650.64777261 2.96D-06 -2.12D-03 1.38D-03 DIIS 3 5min19.908s LL Mon Jun 27 It. 5 -28650.64777289 2.86D-07 6.23D-04 1.85D-04 DIIS 4 5min14.810s LL Mon Jun 27 It. 6 -28650.64777290 5.76D-09 -4.75D-05 4.07D-05 DIIS 5 5min 7.119s LL Mon Jun 27 It. 7 -28650.64777290 3.06D-10 -1.50D-05 1.76D-06 DIIS 6 4min52.817s LL Mon Jun 27 It. 8 -28650.64777290 -1.89D-10 9.85D-07 9.04D-07 DIIS 7 4min31.702s LL Mon Jun 27 It. 9 -28650.64777290 4.73D-11 -2.49D-07 3.48D-07 DIIS 8 4min17.587s LL Mon Jun 27 It. 10 -28650.64777290 5.46D-11 -1.67D-07 4.69D-08 DIIS 8 4min 7.246s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 12.80000000s TOTAL ENERGY ------------ Electronic energy : -30164.267265267954 Other contributions to the total energy Nuclear repulsion energy : 1513.619492369618 Sum of all contributions to the energy Total energy : -28650.647772898337 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.303932127 ( 2) -792.603156751 ( 2) -200.333712795 ( 2) -134.958606282 ( 4) -128.449109758 ( 2) -128.448094504 ( 4) -51.216413453 ( 2) -27.796091274 ( 4) -26.259362202 ( 2) -26.256494903 ( 4) -24.343493117 ( 2) -24.343486230 ( 4) -11.542620385 ( 2) -3.999771317 ( 4) -3.704046078 ( 2) -3.702718200 ( 4) -1.883182112 ( 2) -1.119589716 ( 4) -1.104401475 ( 2) -0.475609220 ( 4) -0.453952490 ( 4) -0.451551626 ( 2) -0.434455411 ( 2) -0.396868305 ( 2) -0.395804568 ( 4) * Virtual eigenvalues, f = 0.0000 -0.024394408 ( 4) -0.021670216 ( 2) -0.006320292 ( 2) 0.119316641 ( 4) 0.127934200 ( 2) 0.129564344 ( 4) 0.131536943 ( 2) 0.257703403 ( 4) 0.470489366 ( 2) 0.576038004 ( 4) 0.602400408 ( 2) 0.602728063 ( 4) 0.655661409 ( 4) 0.658441683 ( 2) 0.802224316 ( 4) 0.815256892 ( 2) 0.823558679 ( 4) 0.837290545 ( 2) 0.968020421 ( 4) 0.981895882 ( 2) 1.025107768 ( 2) 1.025275124 ( 4) 1.247016412 ( 4) 1.313762703 ( 2) 1.650474118 ( 2) 1.793893619 ( 4) 2.827957695 ( 4) 2.830495619 ( 2) 2.924223797 ( 2) 2.925632308 ( 4) 2.972571200 ( 2) 3.176671388 ( 4) 3.288717012 ( 4) 3.298448010 ( 2) 3.299174404 ( 4) 3.307137714 ( 2) 3.307343719 ( 4) 3.352458708 ( 2) 3.414630022 ( 4) 3.452494748 ( 2) 3.452551368 ( 4) 3.558626279 ( 2) 3.653542968 ( 4) 3.655929826 ( 2) 3.719429911 ( 4) 3.778907507 ( 2) 3.821738549 ( 2) 3.903935639 ( 2) 3.903937356 ( 2) 4.090440298 ( 2) 4.090656176 ( 4) 4.652549442 ( 2) 4.652551841 ( 2) 5.852027192 ( 4) 6.147523587 ( 2) 7.831641490 ( 2) 10.824624012 ( 4) 10.830956720 ( 2) 10.910174912 ( 2) 10.916125758 ( 4) 11.048243125 ( 2) 11.328279352 ( 4) 12.940300719 ( 4) 13.353562875 ( 2) 13.569923994 ( 4) 27.025530728 ( 4) 27.295704574 ( 2) 36.882745149 ( 2) 38.851042120 ( 4) 40.108891438 ( 2) 40.252610932 ( 4) 41.337543297 ( 4) 41.370357649 ( 2) 41.385791273 ( 2) 41.421055325 ( 4) 41.524458942 ( 2) 41.729347485 ( 4) 105.314778828 ( 4) 108.582208408 ( 2) 108.583358449 ( 4) 109.001305977 ( 4) 109.119825575 ( 2) 141.200540826 ( 2) 190.762709935 ( 2) 190.771114145 ( 4) 191.266284376 ( 2) 191.297226457 ( 4) 191.356763994 ( 2) 191.459603347 ( 4) 263.919905558 ( 4) 271.776997821 ( 2) 271.858991824 ( 4) 395.493536988 ( 4) 395.691072829 ( 2) 451.056190977 ( 2) 624.935146978 ( 4) 643.842488097 ( 2) 643.906105721 ( 4) 1245.165750444 ( 2) 1429.703380472 ( 4) 1442.372868214 ( 4) 1442.538147892 ( 2) 1477.138529783 ( 2) 1477.187037379 ( 4) 3053.241927367 ( 2) 3214.897741371 ( 4) 3339.930834756 ( 2) 3339.965149600 ( 4) 5588.570045301 ( 4) 5588.689187472 ( 2) 6722.623840958 ( 2) 7187.974876691 ( 4) 7531.157535075 ( 2) 7531.179070156 ( 4) 13398.538289124 ( 2) 16236.816937258 ( 4) 17223.633354139 ( 6) 23503.364994402 ( 4) 23503.420874401 ( 2) 24635.923876132 ( 2) 39128.980250777 ( 4) 42422.072945362 ( 6) 42755.381588880 ( 2) 71494.862576871 ( 2) 117124.996154792 ( 2) 190541.631320807 ( 2) 311475.446127176 ( 2) 518823.461881999 ( 2) 898377.951119422 ( 2) 1699492.860082975 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.465839886 ( 2) -625.091520825 ( 4) -187.489726688 ( 2) -155.372060217 ( 4) -45.421102242 ( 2) -37.046758136 ( 4) -24.343489507 ( 6) -14.102896513 ( 2) -14.100165156 ( 4) -13.706166485 ( 2) -13.703687727 ( 4) -13.702162739 ( 2) -9.291911035 ( 2) -7.304940362 ( 4) -1.274421123 ( 2) -1.157241870 ( 4) -1.045718799 ( 2) -0.833117540 ( 4) -0.442070573 ( 2) -0.440983554 ( 4) -0.424961759 ( 4) -0.424831147 ( 2) -0.404697974 ( 2) -0.367123575 ( 4) * Virtual eigenvalues, f = 0.0000 -0.272380549 ( 2) -0.241081039 ( 4) -0.234222063 ( 2) -0.192446569 ( 4) -0.188609846 ( 2) 0.016466632 ( 2) 0.018337915 ( 4) 0.143601980 ( 2) 0.150446972 ( 4) 0.159165326 ( 2) 0.179337937 ( 4) 0.179401747 ( 2) 0.199259715 ( 2) 0.208259177 ( 4) 0.380942327 ( 2) 0.437600560 ( 2) 0.437944970 ( 4) 0.459868909 ( 2) 0.481088769 ( 4) 0.648917825 ( 2) 0.657634664 ( 4) 0.772247860 ( 4) 0.772498183 ( 2) 0.806240830 ( 2) 0.810680582 ( 4) 0.914806882 ( 2) 0.920571436 ( 2) 0.923201989 ( 4) 0.961274031 ( 2) 0.991070839 ( 4) 1.200948075 ( 2) 1.285780970 ( 4) 1.473313041 ( 2) 1.565005364 ( 4) 2.767144882 ( 4) 2.768825518 ( 2) 2.826616207 ( 2) 2.836159798 ( 4) 2.938628511 ( 2) 3.048072719 ( 4) 3.048481496 ( 2) 3.086203633 ( 2) 3.091159126 ( 4) 3.141605074 ( 4) 3.148560205 ( 2) 3.352400987 ( 4) 3.400538887 ( 2) 3.400672809 ( 4) 3.439030374 ( 2) 3.649547002 ( 4) 3.649998303 ( 2) 3.679780562 ( 2) 3.680751552 ( 4) 3.930703379 ( 2) 4.013385897 ( 4) 5.930236188 ( 2) 5.946834387 ( 4) 6.017142037 ( 2) 7.280452437 ( 4) 10.321921636 ( 2) 10.357747509 ( 4) 10.464702789 ( 2) 10.490139847 ( 4) 10.503845917 ( 2) 10.923345362 ( 4) 10.930285953 ( 2) 10.932026448 ( 2) 10.933895918 ( 4) 11.159367024 ( 4) 11.160308915 ( 2) 25.121963777 ( 2) 27.137502508 ( 4) 27.137538798 ( 2) 30.163491422 ( 4) 32.873821527 ( 2) 32.917947809 ( 4) 33.277188417 ( 2) 33.310634609 ( 4) 33.344025695 ( 2) 41.388575569 ( 4) 41.401887911 ( 2) 41.433961600 ( 4) 41.441712874 ( 2) 41.563937470 ( 2) 41.585251107 ( 4) 89.371131086 ( 2) 92.509060535 ( 2) 92.539967197 ( 4) 93.593573866 ( 2) 93.615785085 ( 4) 93.642144670 ( 2) 104.841102180 ( 4) 108.989721845 ( 4) 108.989729658 ( 2) 190.763416794 ( 4) 190.804823697 ( 2) 191.310106524 ( 4) 191.316782681 ( 2) 191.354222915 ( 2) 191.402346649 ( 4) 246.072717780 ( 2) 246.094367573 ( 4) 249.257789496 ( 2) 249.273063328 ( 4) 249.290447557 ( 2) 274.013876014 ( 2) 316.382124021 ( 4) 395.580321313 ( 6) 662.992700222 ( 2) 663.006549397 ( 4) 673.916613020 ( 2) 673.926287044 ( 4) 673.937509877 ( 2) 757.133899773 ( 2) 865.154055265 ( 4) 1442.445841814 ( 6) 1918.684007077 ( 2) 1986.748412412 ( 2) 1986.755442214 ( 4) 2039.940880863 ( 2) 2039.945706122 ( 4) 2039.951479125 ( 2) 2179.347131153 ( 4) 4483.638467856 ( 2) 5089.179218148 ( 4) 5588.622884702 ( 6) 9730.003908275 ( 2) 11078.307083739 ( 4) 19819.342850024 ( 2) 22669.822932698 ( 4) 23503.389796873 ( 6) 38524.178475066 ( 2) 44278.218644924 ( 4) 72926.082839716 ( 2) 84203.494695889 ( 4) 137309.794001489 ( 2) 159111.186912091 ( 4) 262869.945857864 ( 2) 304712.310693009 ( 4) 526740.171772616 ( 2) 604653.470196759 ( 4) 1158295.995783413 ( 2) 1289864.181222592 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27238055 au (symmetry E1u) - E(HOMO) : -0.36712357 au (symmetry E1u) ------------------------------------------ gap : 0.09474302 au * INFO: E(LUMO) - E(HOMO) small or negative. Total finite-field (approximate) molecular gradient --------------------------------------------------- Gradient 1 -1.984431266984489E-004 Gradient 2 -2.000843430894371E-004 Gradient 3 -2.006065483047515E-004 ************************** *** Output from MINEND *** ************************** Energy converged yes Gradient converged no Step converged no Conditions fullfilled 1 Required conditions 2 Totally sym. index 0 Hessian index 0 End of optimization no ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: ::::::::::::::: Optimization Control Center ::::::::::::::: ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: Next geometry (au) ------------------ U 0.0000000000 0.0000000000 0.0000000000 F 1 3.8168540964 0.0000000000 0.0000000000 F 2 -3.8168540964 0.0000000000 0.0000000000 F 1 0.0000000000 3.8168525343 0.0000000000 F 2 0.0000000000 -3.8168525343 0.0000000000 F 1 0.0000000000 0.0000000000 3.8168519338 F 2 0.0000000000 0.0000000000 -3.8168519338 Optimization information ------------------------ Iteration number : 4 End of optimization : F Energy at this geometry is : -28650.647772898337 Energy change from last geom. : -.352897D-04 (the threshold is:0.10D-03) Norm of gradient : 0.244598D-03 (the threshold is:0.10D-03) Norm of step : 0.164680D-02 (the threshold is:0.10D-03) Updated trust radius : 0.500000D+00 Total Hessian index : 0 Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8168540963882021 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8168525343372464 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8168519337781039 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.500260822622 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8168540964 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8168540964 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8168525343 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8168525343 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8168519338 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8168519338 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0197921952 0.0000000000 0.0000000000 F -2.0197921952 0.0000000000 0.0000000000 F 0.0000000000 2.0197913686 0.0000000000 F 0.0000000000 -2.0197913686 0.0000000000 F 0.0000000000 0.0000000000 2.0197910508 F 0.0000000000 0.0000000000 -2.0197910508 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019792 0.000000 F 2 2.019792 4.039584 0.000000 F 1 2.019791 2.856417 2.856417 0.000000 F 2 2.019791 2.856417 2.856417 4.039583 0.000000 F 1 2.019791 2.856417 2.856417 2.856416 2.856416 0.000000 F 2 2.019791 2.856417 2.856417 2.856416 2.856416 4.039582 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019792 bond distance: F 2 U 2.019792 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.500260822622 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.500260822622 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8168540964 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8168540964 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8168525343 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8168525343 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8168519338 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8168519338 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0197921952 0.0000000000 0.0000000000 F -2.0197921952 0.0000000000 0.0000000000 F 0.0000000000 2.0197913686 0.0000000000 F 0.0000000000 -2.0197913686 0.0000000000 F 0.0000000000 0.0000000000 2.0197910508 F 0.0000000000 0.0000000000 -2.0197910508 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019792 0.000000 F 2 2.019792 4.039584 0.000000 F 1 2.019791 2.856417 2.856417 0.000000 F 2 2.019791 2.856417 2.856417 4.039583 0.000000 F 1 2.019791 2.856417 2.856417 2.856416 2.856416 0.000000 F 2 2.019791 2.856417 2.856417 2.856416 2.856416 4.039582 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019792 bond distance: F 2 U 2.019792 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.500260822622 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 28.96 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.22 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 38.87 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Mon Jun 27 00:44:05 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477728982827 * Heading : atomic start for UF6 Mon Jun 27 00:43:37 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.72% 39.51% 0.01% 0.00% 5min28.656s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0136741651025432 number of electrons from numerical integration = 146.0000017661821516 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39587 37 -0.02453 E_HOMO...E_LUMO, symmetry 2: 265 -0.36722 266 -0.27248 It. 1 -28650.64745704 2.87D+04 0.00D+00 2.23D-03 6min 0.172s LL Mon Jun 27 ########## START ITERATION NO. 2 ########## Mon Jun 27 00:44:36 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.72% 39.51% 0.01% 0.00% 5min27.039s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0136724243702702 number of electrons from numerical integration = 146.0002978110473180 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02452 E_HOMO...E_LUMO, symmetry 2: 265 -0.36716 266 -0.27260 >>> Total wall time: 0.00000000s, and total CPU time : 5min54.923s ########## END ITERATION NO. 2 ########## Mon Jun 27 00:45:06 2016 It. 2 -28650.64777295 3.16D-04 -2.52D-04 5.90D-04 5min54.923s LL Mon Jun 27 ########## START ITERATION NO. 3 ########## Mon Jun 27 00:45:06 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.92% 48.87% 0.02% 0.00% 5min 2.328s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140593916468106 number of electrons from numerical integration = 146.0002977436563754 time spent in DFT integration = 14.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27244 >>> Total wall time: 0.00000000s, and total CPU time : 5min29.765s ########## END ITERATION NO. 3 ########## Mon Jun 27 00:45:34 2016 It. 3 -28650.64777063 -2.31D-06 2.26D-03 4.12D-03 DIIS 2 5min29.765s LL Mon Jun 27 ########## START ITERATION NO. 4 ########## Mon Jun 27 00:45:34 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.81% 49.18% 0.01% 0.00% 4min52.953s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137058889455375 number of electrons from numerical integration = 146.0002977889876945 time spent in DFT integration = 13.60 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02447 E_HOMO...E_LUMO, symmetry 2: 265 -0.36716 266 -0.27244 >>> Total wall time: 0.00000000s, and total CPU time : 5min19.556s ########## END ITERATION NO. 4 ########## Mon Jun 27 00:46:00 2016 It. 4 -28650.64777300 2.36D-06 -1.97D-03 7.05D-05 DIIS 3 5min19.556s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 00:46:00 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.76% 51.99% 0.02% 0.00% 4min39.102s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137185863153491 number of electrons from numerical integration = 146.0002977920706257 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02447 E_HOMO...E_LUMO, symmetry 2: 265 -0.36716 266 -0.27244 >>> Total wall time: 2min 8.000s, and total CPU time : 5min 4.415s ########## END ITERATION NO. 5 ########## Mon Jun 27 00:46:26 2016 It. 5 -28650.64777300 -2.62D-10 1.31D-05 5.55D-05 DIIS 4 5min 4.415s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 00:46:26 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.21% 51.88% 0.02% 0.00% 4min32.586s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137068458187741 number of electrons from numerical integration = 146.0002977923766139 time spent in DFT integration = 13.58 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02447 E_HOMO...E_LUMO, symmetry 2: 265 -0.36716 266 -0.27244 >>> Total wall time: 0.00000000s, and total CPU time : 4min57.854s ########## END ITERATION NO. 6 ########## Mon Jun 27 00:46:51 2016 It. 6 -28650.64777300 5.42D-10 -2.90D-05 4.70D-06 DIIS 5 4min57.854s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 00:46:51 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 35.58% 51.76% 0.04% 0.00% 4min17.500s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137103208763847 number of electrons from numerical integration = 146.0002977925251173 time spent in DFT integration = 13.55 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02447 E_HOMO...E_LUMO, symmetry 2: 265 -0.36716 266 -0.27244 >>> Total wall time: 0.00000000s, and total CPU time : 4min42.120s ########## END ITERATION NO. 7 ########## Mon Jun 27 00:47:15 2016 It. 7 -28650.64777300 8.73D-11 2.48D-06 5.80D-06 DIIS 6 4min42.120s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 00:47:15 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.48% 51.74% 0.04% 0.00% 4min13.961s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137106030028917 number of electrons from numerical integration = 146.0002977925335585 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02447 E_HOMO...E_LUMO, symmetry 2: 265 -0.36716 266 -0.27244 >>> Total wall time: 0.00000000s, and total CPU time : 4min39.496s ########## END ITERATION NO. 8 ########## Mon Jun 27 00:47:39 2016 It. 8 -28650.64777300 -6.18D-11 1.49D-06 1.24D-06 DIIS 7 4min39.496s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 00:47:39 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 41.53% 50.15% 0.07% 0.00% 3min56.172s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137096049913907 number of electrons from numerical integration = 146.0002977924974630 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02447 E_HOMO...E_LUMO, symmetry 2: 265 -0.36716 266 -0.27244 >>> Total wall time: 0.00000000s, and total CPU time : 4min21.130s ########## END ITERATION NO. 9 ########## Mon Jun 27 00:48:01 2016 It. 9 -28650.64777300 5.09D-11 -3.02D-07 1.45D-07 DIIS 8 4min21.130s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 00:48:01 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 48.56% 46.40% 0.14% 0.00% 3min33.406s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137097773597361 number of electrons from numerical integration = 146.0002977925045968 time spent in DFT integration = 13.56 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 3min56.724s ########## END ITERATION NO. 10 ########## Mon Jun 27 00:48:21 2016 It. 10 -28650.64777300 2.55D-11 6.71D-08 1.71D-08 DIIS 8 3min56.724s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64745704 2.87D+04 0.00D+00 2.23D-03 6min 0.172s LL Mon Jun 27 It. 2 -28650.64777295 3.16D-04 -2.52D-04 5.90D-04 5min54.923s LL Mon Jun 27 It. 3 -28650.64777063 -2.31D-06 2.26D-03 4.12D-03 DIIS 2 5min29.765s LL Mon Jun 27 It. 4 -28650.64777300 2.36D-06 -1.97D-03 7.05D-05 DIIS 3 5min19.556s LL Mon Jun 27 It. 5 -28650.64777300 -2.62D-10 1.31D-05 5.55D-05 DIIS 4 5min 4.415s LL Mon Jun 27 It. 6 -28650.64777300 5.42D-10 -2.90D-05 4.70D-06 DIIS 5 4min57.854s LL Mon Jun 27 It. 7 -28650.64777300 8.73D-11 2.48D-06 5.80D-06 DIIS 6 4min42.120s LL Mon Jun 27 It. 8 -28650.64777300 -6.18D-11 1.49D-06 1.24D-06 DIIS 7 4min39.496s LL Mon Jun 27 It. 9 -28650.64777300 5.09D-11 -3.02D-07 1.45D-07 DIIS 8 4min21.130s LL Mon Jun 27 It. 10 -28650.64777300 2.55D-11 6.71D-08 1.71D-08 DIIS 8 3min56.724s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 12.80000000s TOTAL ENERGY ------------ Electronic energy : -30164.148033820504 Other contributions to the total energy Nuclear repulsion energy : 1513.500260822622 Sum of all contributions to the energy Total energy : -28650.647772997883 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.304006619 ( 2) -792.603229711 ( 2) -200.333783757 ( 2) -134.958677412 ( 4) -128.449180702 ( 2) -128.448165622 ( 4) -51.216483569 ( 2) -27.796161226 ( 4) -26.259431732 ( 2) -26.256564983 ( 4) -24.343500716 ( 2) -24.343493801 ( 4) -11.542688105 ( 2) -3.999837174 ( 4) -3.704112186 ( 2) -3.702783409 ( 4) -1.883226674 ( 2) -1.119573651 ( 4) -1.104401803 ( 2) -0.475596381 ( 4) -0.453930708 ( 4) -0.451530198 ( 2) -0.434465529 ( 2) -0.396866850 ( 2) -0.395803110 ( 4) * Virtual eigenvalues, f = 0.0000 -0.024468344 ( 4) -0.021683586 ( 2) -0.006393443 ( 2) 0.119298508 ( 4) 0.127912392 ( 2) 0.129564632 ( 4) 0.131537142 ( 2) 0.257568338 ( 4) 0.470488117 ( 2) 0.576021020 ( 4) 0.602387680 ( 2) 0.602715409 ( 4) 0.655673082 ( 4) 0.658454297 ( 2) 0.802218616 ( 4) 0.815245413 ( 2) 0.823581966 ( 4) 0.837365382 ( 2) 0.967949942 ( 4) 0.981821803 ( 2) 1.024994313 ( 2) 1.025161636 ( 4) 1.246926925 ( 4) 1.313671107 ( 2) 1.650296646 ( 2) 1.793690918 ( 4) 2.827933607 ( 4) 2.830469910 ( 2) 2.924174897 ( 2) 2.925583409 ( 4) 2.972588305 ( 2) 3.176595845 ( 4) 3.288660234 ( 4) 3.298412954 ( 2) 3.299136936 ( 4) 3.307064802 ( 2) 3.307270835 ( 4) 3.352466553 ( 2) 3.414737348 ( 4) 3.452442966 ( 2) 3.452498361 ( 4) 3.558390289 ( 2) 3.653418485 ( 4) 3.655837932 ( 2) 3.719389764 ( 4) 3.779057059 ( 2) 3.821671112 ( 2) 3.904084642 ( 2) 3.904086023 ( 2) 4.090197748 ( 2) 4.090413686 ( 4) 4.652021171 ( 2) 4.652023097 ( 2) 5.851828410 ( 4) 6.147419316 ( 2) 7.831150837 ( 2) 10.824589366 ( 4) 10.830921801 ( 2) 10.910117177 ( 2) 10.916067998 ( 4) 11.048222318 ( 2) 11.328088998 ( 4) 12.940199973 ( 4) 13.353473888 ( 2) 13.569785727 ( 4) 27.025366638 ( 4) 27.295559963 ( 2) 36.882348011 ( 2) 38.850945122 ( 4) 40.108807458 ( 2) 40.252501167 ( 4) 41.337511677 ( 4) 41.370326505 ( 2) 41.385742347 ( 2) 41.421005957 ( 4) 41.524440686 ( 2) 41.729209950 ( 4) 105.314692376 ( 4) 108.582124327 ( 2) 108.583309576 ( 4) 109.001112240 ( 4) 109.119688841 ( 2) 141.200187665 ( 2) 190.762677017 ( 2) 190.771074000 ( 4) 191.266262162 ( 2) 191.297191127 ( 4) 191.356741000 ( 2) 191.459514596 ( 4) 263.919819197 ( 4) 271.776915871 ( 2) 271.858903203 ( 4) 395.493411632 ( 4) 395.690950707 ( 2) 451.055873432 ( 2) 624.935063494 ( 4) 643.842407797 ( 2) 643.906020685 ( 4) 1245.165468297 ( 2) 1429.703299581 ( 4) 1442.372762012 ( 4) 1442.538043271 ( 2) 1477.138450710 ( 2) 1477.186954717 ( 4) 3053.241682663 ( 2) 3214.897661812 ( 4) 3339.930756763 ( 2) 3339.965069308 ( 4) 5588.569966819 ( 4) 5588.689109809 ( 2) 6722.623635450 ( 2) 7187.974798850 ( 4) 7531.157458237 ( 2) 7531.178991893 ( 4) 13398.538119833 ( 2) 16236.816860931 ( 4) 17223.633278344 ( 6) 23503.364953408 ( 4) 23503.420833752 ( 2) 24635.923736301 ( 2) 39128.980175385 ( 4) 42422.072870159 ( 6) 42755.381470850 ( 2) 71494.862474015 ( 2) 117124.996062117 ( 2) 190541.631234785 ( 2) 311475.446045415 ( 2) 518823.461802912 ( 2) 898377.951042070 ( 2) 1699492.860006833 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.465913153 ( 2) -625.091593796 ( 4) -187.489797774 ( 2) -155.372131105 ( 4) -45.421172370 ( 2) -37.046828091 ( 4) -24.343497069 ( 6) -14.102965966 ( 2) -14.100235119 ( 4) -13.706235846 ( 2) -13.703757535 ( 4) -13.702232846 ( 2) -9.291978551 ( 2) -7.305007252 ( 4) -1.274415064 ( 2) -1.157208803 ( 4) -1.045763307 ( 2) -0.833171627 ( 4) -0.442059728 ( 2) -0.440971144 ( 4) -0.424950650 ( 4) -0.424820261 ( 2) -0.404710241 ( 2) -0.367159093 ( 4) * Virtual eigenvalues, f = 0.0000 -0.272439479 ( 2) -0.241148758 ( 4) -0.234285407 ( 2) -0.192531630 ( 4) -0.188689891 ( 2) 0.016462277 ( 2) 0.018334393 ( 4) 0.143583780 ( 2) 0.150435436 ( 4) 0.159158105 ( 2) 0.179334906 ( 4) 0.179398718 ( 2) 0.199254522 ( 2) 0.208254661 ( 4) 0.380935593 ( 2) 0.437573153 ( 2) 0.437917731 ( 4) 0.459836575 ( 2) 0.481060494 ( 4) 0.648911854 ( 2) 0.657628662 ( 4) 0.772231995 ( 4) 0.772482619 ( 2) 0.806216134 ( 2) 0.810659655 ( 4) 0.914793161 ( 2) 0.920533442 ( 2) 0.923163795 ( 4) 0.961254220 ( 2) 0.991062647 ( 4) 1.200707910 ( 2) 1.285585871 ( 4) 1.473322508 ( 2) 1.564940196 ( 4) 2.767125182 ( 4) 2.768811378 ( 2) 2.826506122 ( 2) 2.836048978 ( 4) 2.938596749 ( 2) 3.048047057 ( 4) 3.048456157 ( 2) 3.086209978 ( 2) 3.091161780 ( 4) 3.141510558 ( 4) 3.148475548 ( 2) 3.352408906 ( 4) 3.400547636 ( 2) 3.400681637 ( 4) 3.438986456 ( 2) 3.649386877 ( 4) 3.649813481 ( 2) 3.679708301 ( 2) 3.680678999 ( 4) 3.930539447 ( 2) 4.013237551 ( 4) 5.930233955 ( 2) 5.946834799 ( 4) 6.016976124 ( 2) 7.280261225 ( 4) 10.321856632 ( 2) 10.357700594 ( 4) 10.464636975 ( 2) 10.490091799 ( 4) 10.503816324 ( 2) 10.923306669 ( 4) 10.930252245 ( 2) 10.931991464 ( 2) 10.933858238 ( 4) 11.159215047 ( 4) 11.160146389 ( 2) 25.121765632 ( 2) 27.137500075 ( 4) 27.137536404 ( 2) 30.163293087 ( 4) 32.873752502 ( 2) 32.917882728 ( 4) 33.277119443 ( 2) 33.310568295 ( 4) 33.343962755 ( 2) 41.388528471 ( 4) 41.401848144 ( 2) 41.433920782 ( 4) 41.441676444 ( 2) 41.563841405 ( 2) 41.585167142 ( 4) 89.370946643 ( 2) 92.508989978 ( 2) 92.539897814 ( 4) 93.593503489 ( 2) 93.615714960 ( 4) 93.642076984 ( 2) 104.840920745 ( 4) 108.989715560 ( 4) 108.989723348 ( 2) 190.763373795 ( 4) 190.804789484 ( 2) 191.310074479 ( 4) 191.316753625 ( 2) 191.354157713 ( 2) 191.402293300 ( 4) 246.072646537 ( 2) 246.094297445 ( 4) 249.257718423 ( 2) 249.272992494 ( 4) 249.290378314 ( 2) 274.013709983 ( 2) 316.381960354 ( 4) 395.580313466 ( 6) 662.992628223 ( 2) 663.006478245 ( 4) 673.916541131 ( 2) 673.926215369 ( 4) 673.937439376 ( 2) 757.133751231 ( 2) 865.153908831 ( 4) 1442.445833701 ( 6) 1918.683874965 ( 2) 1986.748339378 ( 2) 1986.755369704 ( 4) 2039.940807867 ( 2) 2039.945633302 ( 4) 2039.951406976 ( 2) 2179.347000797 ( 4) 4483.638351003 ( 2) 5089.179102897 ( 4) 5588.622876610 ( 6) 9730.003805073 ( 2) 11078.306982122 ( 4) 19819.342757796 ( 2) 22669.822841894 ( 4) 23503.389788897 ( 6) 38524.178390477 ( 2) 44278.218561400 ( 4) 72926.082759757 ( 2) 84203.494616593 ( 4) 137309.793924027 ( 2) 159111.186834983 ( 4) 262869.945781634 ( 2) 304712.310616942 ( 4) 526740.171696992 ( 2) 604653.470121186 ( 4) 1158295.995708132 ( 2) 1289864.181147337 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27243948 au (symmetry E1u) - E(HOMO) : -0.36715909 au (symmetry E1u) ------------------------------------------ gap : 0.09471961 au * INFO: E(LUMO) - E(HOMO) small or negative. Trust radius increased due to good ratio. Updated trust radius 0.50000 WARNING>>>> Due to limitations of the accuracy of the numerical gradients WARNING>>>> thresholds for convergence of geometry optimization has been reset New thresholds: Gradient norm 0.00010000 Step norm 0.00010000 Energy change 0.00010000 Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8175612031693884 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8168525343372464 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8168519337781039 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.406813402833 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8175612032 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8175612032 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8168525343 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8168525343 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8168519338 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8168519338 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0201663800 0.0000000000 0.0000000000 F -2.0201663800 0.0000000000 0.0000000000 F 0.0000000000 2.0197913686 0.0000000000 F 0.0000000000 -2.0197913686 0.0000000000 F 0.0000000000 0.0000000000 2.0197910508 F 0.0000000000 0.0000000000 -2.0197910508 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.020166 0.000000 F 2 2.020166 4.040333 0.000000 F 1 2.019791 2.856682 2.856682 0.000000 F 2 2.019791 2.856682 2.856682 4.039583 0.000000 F 1 2.019791 2.856681 2.856681 2.856416 2.856416 0.000000 F 2 2.019791 2.856681 2.856681 2.856416 2.856416 4.039582 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.020166 bond distance: F 2 U 2.020166 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.406813402833 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.406813402833 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8175612032 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8175612032 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8168525343 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8168525343 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8168519338 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8168519338 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0201663800 0.0000000000 0.0000000000 F -2.0201663800 0.0000000000 0.0000000000 F 0.0000000000 2.0197913686 0.0000000000 F 0.0000000000 -2.0197913686 0.0000000000 F 0.0000000000 0.0000000000 2.0197910508 F 0.0000000000 0.0000000000 -2.0197910508 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.020166 0.000000 F 2 2.020166 4.040333 0.000000 F 1 2.019791 2.856682 2.856682 0.000000 F 2 2.019791 2.856682 2.856682 4.039583 0.000000 F 1 2.019791 2.856681 2.856681 2.856416 2.856416 0.000000 F 2 2.019791 2.856681 2.856681 2.856416 2.856416 4.039582 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.020166 bond distance: F 2 U 2.020166 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.406813402833 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.22 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.82 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 40.88 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Mon Jun 27 00:48:27 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477729978578 * Heading : atomic start for UF6 Mon Jun 27 00:48:01 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.73% 39.52% 0.01% 0.00% 5min28.734s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0133816802161846 number of electrons from numerical integration = 146.0000648811830217 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39586 37 -0.02459 E_HOMO...E_LUMO, symmetry 2: 265 -0.36723 266 -0.27252 It. 1 -28650.64752530 2.87D+04 0.00D+00 2.36D-03 5min59.869s LL Mon Jun 27 ########## START ITERATION NO. 2 ########## Mon Jun 27 00:48:58 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.72% 39.52% 0.01% 0.00% 5min27.453s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0133807614218995 number of electrons from numerical integration = 146.0002971192908205 time spent in DFT integration = 13.72 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39571 37 -0.02458 E_HOMO...E_LUMO, symmetry 2: 265 -0.36716 266 -0.27261 >>> Total wall time: 0.00000000s, and total CPU time : 5min54.801s ########## END ITERATION NO. 2 ########## Mon Jun 27 00:49:28 2016 It. 2 -28650.64777271 2.47D-04 3.48D-04 9.64D-04 5min54.801s LL Mon Jun 27 ########## START ITERATION NO. 3 ########## Mon Jun 27 00:49:28 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.40% 48.48% 0.01% 0.00% 4min55.445s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0136837263705729 number of electrons from numerical integration = 146.0002970669841318 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39577 37 -0.02451 E_HOMO...E_LUMO, symmetry 2: 265 -0.36717 266 -0.27244 >>> Total wall time: 0.00000000s, and total CPU time : 5min20.994s ########## END ITERATION NO. 3 ########## Mon Jun 27 00:49:55 2016 It. 3 -28650.64776964 -3.07D-06 1.78D-03 4.54D-03 DIIS 2 5min20.994s LL Mon Jun 27 ########## START ITERATION NO. 4 ########## Mon Jun 27 00:49:55 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.45% 48.87% 0.01% 0.00% 4min55.586s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0133037970882697 number of electrons from numerical integration = 146.0002971152799773 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02453 E_HOMO...E_LUMO, symmetry 2: 265 -0.36718 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 5min22.303s ########## END ITERATION NO. 4 ########## Mon Jun 27 00:50:22 2016 It. 4 -28650.64777260 2.96D-06 -2.12D-03 1.38D-03 DIIS 3 5min22.303s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 00:50:22 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.70% 50.25% 0.01% 0.00% 4min50.133s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134181234781181 number of electrons from numerical integration = 146.0002971017944731 time spent in DFT integration = 13.71 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02454 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27249 >>> Total wall time: 2min 8.000s, and total CPU time : 5min16.767s ########## END ITERATION NO. 5 ########## Mon Jun 27 00:50:49 2016 It. 5 -28650.64777289 2.86D-07 6.24D-04 1.85D-04 DIIS 4 5min16.767s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 00:50:49 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.10% 51.45% 0.02% 0.00% 4min40.750s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134133877198792 number of electrons from numerical integration = 146.0002971044847868 time spent in DFT integration = 13.60 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02454 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 5min 6.801s ########## END ITERATION NO. 6 ########## Mon Jun 27 00:51:15 2016 It. 6 -28650.64777289 5.78D-09 -4.75D-05 4.08D-05 DIIS 5 5min 6.801s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 00:51:15 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.53% 51.96% 0.03% 0.00% 4min28.539s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134085855238482 number of electrons from numerical integration = 146.0002971048012341 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02454 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 4min54.686s ########## END ITERATION NO. 7 ########## Mon Jun 27 00:51:39 2016 It. 7 -28650.64777289 1.49D-10 -1.50D-05 1.76D-06 DIIS 6 4min54.686s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 00:51:39 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 38.31% 51.42% 0.04% 0.00% 4min 7.570s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134107439728268 number of electrons from numerical integration = 146.0002971048537290 time spent in DFT integration = 13.60 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02454 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 4min33.266s ########## END ITERATION NO. 8 ########## Mon Jun 27 00:52:03 2016 It. 8 -28650.64777289 -1.46D-10 9.87D-07 9.23D-07 DIIS 7 4min33.266s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 00:52:03 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 42.29% 49.77% 0.08% 0.00% 3min54.234s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134095942611339 number of electrons from numerical integration = 146.0002971048209872 time spent in DFT integration = 13.73 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02454 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 4min19.071s ########## END ITERATION NO. 9 ########## Mon Jun 27 00:52:24 2016 It. 9 -28650.64777289 1.71D-10 -2.21D-07 3.49D-07 DIIS 8 4min19.071s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 00:52:24 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 45.70% 48.05% 0.10% 0.00% 3min42.688s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134097607781314 number of electrons from numerical integration = 146.0002971048321285 time spent in DFT integration = 13.66 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min 6.276s ########## END ITERATION NO. 10 ########## Mon Jun 27 00:52:45 2016 It. 10 -28650.64777289 -5.82D-11 -1.91D-07 4.60D-08 DIIS 8 4min 6.276s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64752530 2.87D+04 0.00D+00 2.36D-03 5min59.869s LL Mon Jun 27 It. 2 -28650.64777271 2.47D-04 3.48D-04 9.64D-04 5min54.801s LL Mon Jun 27 It. 3 -28650.64776964 -3.07D-06 1.78D-03 4.54D-03 DIIS 2 5min20.994s LL Mon Jun 27 It. 4 -28650.64777260 2.96D-06 -2.12D-03 1.38D-03 DIIS 3 5min22.303s LL Mon Jun 27 It. 5 -28650.64777289 2.86D-07 6.24D-04 1.85D-04 DIIS 4 5min16.767s LL Mon Jun 27 It. 6 -28650.64777289 5.78D-09 -4.75D-05 4.08D-05 DIIS 5 5min 6.801s LL Mon Jun 27 It. 7 -28650.64777289 1.49D-10 -1.50D-05 1.76D-06 DIIS 6 4min54.686s LL Mon Jun 27 It. 8 -28650.64777289 -1.46D-10 9.87D-07 9.23D-07 DIIS 7 4min33.266s LL Mon Jun 27 It. 9 -28650.64777289 1.71D-10 -2.21D-07 3.49D-07 DIIS 8 4min19.071s LL Mon Jun 27 It. 10 -28650.64777289 -5.82D-11 -1.91D-07 4.60D-08 DIIS 8 4min 6.276s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30164.054586293973 Other contributions to the total energy Nuclear repulsion energy : 1513.406813402833 Sum of all contributions to the energy Total energy : -28650.647772891141 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.304065028 ( 2) -792.603286917 ( 2) -200.333839394 ( 2) -134.958733981 ( 2) -134.958732380 ( 2) -128.449236327 ( 2) -128.448222400 ( 2) -128.448220357 ( 2) -51.216538542 ( 2) -27.796217956 ( 2) -27.796214176 ( 2) -26.259486245 ( 2) -26.256622205 ( 2) -26.256617639 ( 2) -24.343541164 ( 2) -24.343536393 ( 2) -24.343428411 ( 2) -11.542741198 ( 2) -3.999890420 ( 2) -3.999887189 ( 2) -3.704164017 ( 2) -3.702836768 ( 2) -3.702832290 ( 2) -1.883261634 ( 2) -1.119611318 ( 2) -1.119510842 ( 2) -1.104401804 ( 2) -0.475633931 ( 2) -0.475538576 ( 2) -0.453941172 ( 2) -0.453886650 ( 2) -0.451512923 ( 2) -0.434473377 ( 2) -0.396866295 ( 2) -0.395820567 ( 2) -0.395782553 ( 2) * Virtual eigenvalues, f = 0.0000 -0.024537413 ( 2) -0.024515139 ( 2) -0.021694076 ( 2) -0.006450764 ( 2) 0.119280704 ( 2) 0.119287763 ( 2) 0.127895318 ( 2) 0.129558929 ( 2) 0.129570771 ( 2) 0.131537329 ( 2) 0.257389506 ( 2) 0.257535861 ( 2) 0.470487152 ( 2) 0.576006390 ( 2) 0.576009031 ( 2) 0.602377517 ( 2) 0.602700460 ( 2) 0.602710687 ( 2) 0.655667524 ( 2) 0.655696828 ( 2) 0.658464332 ( 2) 0.802211040 ( 2) 0.802217135 ( 2) 0.815236412 ( 2) 0.823579756 ( 2) 0.823620651 ( 2) 0.837424094 ( 2) 0.967877220 ( 2) 0.967912157 ( 2) 0.981763740 ( 2) 1.024898303 ( 2) 1.025046023 ( 2) 1.025106751 ( 2) 1.246795346 ( 2) 1.246918437 ( 2) 1.313599396 ( 2) 1.650157527 ( 2) 1.793396136 ( 2) 1.793668279 ( 2) 2.827908608 ( 2) 2.827920896 ( 2) 2.830449811 ( 2) 2.924136540 ( 2) 2.925542078 ( 2) 2.925548080 ( 2) 2.972601619 ( 2) 3.176501334 ( 2) 3.176571662 ( 2) 3.288600961 ( 2) 3.288630866 ( 2) 3.298384780 ( 2) 3.299090013 ( 2) 3.299125946 ( 2) 3.307007590 ( 2) 3.307210744 ( 2) 3.307216853 ( 2) 3.352472692 ( 2) 3.414736221 ( 2) 3.414906635 ( 2) 3.452402355 ( 2) 3.452456064 ( 2) 3.452457585 ( 2) 3.558205291 ( 2) 3.653302894 ( 2) 3.653338311 ( 2) 3.655765801 ( 2) 3.719348864 ( 2) 3.719368014 ( 2) 3.779171838 ( 2) 3.821618349 ( 2) 3.903949268 ( 2) 3.904458828 ( 2) 4.089972722 ( 2) 4.090148321 ( 2) 4.090334136 ( 2) 4.651254489 ( 2) 4.651961136 ( 2) 5.851554964 ( 2) 5.851790984 ( 2) 6.147337564 ( 2) 7.830766497 ( 2) 10.824555940 ( 2) 10.824568559 ( 2) 10.830894470 ( 2) 10.910071912 ( 2) 10.916019656 ( 2) 10.916025803 ( 2) 11.048205993 ( 2) 11.327835648 ( 2) 11.328044320 ( 2) 12.940101172 ( 2) 12.940140979 ( 2) 13.353404143 ( 2) 13.569621898 ( 2) 13.569733267 ( 2) 27.025151324 ( 2) 27.025325297 ( 2) 27.295446640 ( 2) 36.882037048 ( 2) 38.850850280 ( 2) 38.850888059 ( 2) 40.108741638 ( 2) 40.252383445 ( 2) 40.252447101 ( 2) 41.337474008 ( 2) 41.337499859 ( 2) 41.370302111 ( 2) 41.385704000 ( 2) 41.420961816 ( 2) 41.420972736 ( 2) 41.524426339 ( 2) 41.729039533 ( 2) 41.729164896 ( 2) 105.314613609 ( 2) 105.314635718 ( 2) 108.582058402 ( 2) 108.583257300 ( 2) 108.583285532 ( 2) 109.000854166 ( 2) 109.001067010 ( 2) 109.119581784 ( 2) 141.199911152 ( 2) 190.762651118 ( 2) 190.771029914 ( 2) 190.771055316 ( 2) 191.266244740 ( 2) 191.297146448 ( 2) 191.297180536 ( 2) 191.356722969 ( 2) 191.459420392 ( 2) 191.459469767 ( 2) 263.919740527 ( 2) 263.919762563 ( 2) 271.776851642 ( 2) 271.858819814 ( 2) 271.858847770 ( 2) 395.493258351 ( 2) 395.493368793 ( 2) 395.690855008 ( 2) 451.055624807 ( 2) 624.934989793 ( 2) 624.935006373 ( 2) 643.842344861 ( 2) 643.905943716 ( 2) 643.905964414 ( 2) 1245.165247385 ( 2) 1429.703230544 ( 4) 1442.372638452 ( 4) 1442.537961285 ( 2) 1477.138388729 ( 2) 1477.186882312 ( 4) 3053.241491062 ( 2) 3214.897595313 ( 4) 3339.930695621 ( 2) 3339.965001257 ( 4) 5588.569886291 ( 4) 5588.689048947 ( 2) 6722.623474552 ( 2) 7187.974735226 ( 4) 7531.157397997 ( 2) 7531.178927349 ( 4) 13398.537987315 ( 2) 16236.816799766 ( 4) 17223.633218917 ( 6) 23503.364911616 ( 4) 23503.420801913 ( 2) 24635.923626841 ( 2) 39128.980115834 ( 4) 42422.072811193 ( 6) 42755.381378434 ( 2) 71494.862393453 ( 2) 117124.995989479 ( 2) 190541.631167303 ( 2) 311475.445981224 ( 2) 518823.461740878 ( 2) 898377.950981448 ( 2) 1699492.859947170 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.465970600 ( 2) -625.091651061 ( 4) -187.489853509 ( 2) -155.372187809 ( 2) -155.372185556 ( 2) -45.421227353 ( 2) -37.046884855 ( 2) -37.046881012 ( 2) -24.343539665 ( 4) -24.343429404 ( 2) -14.103020420 ( 2) -14.100292263 ( 2) -14.100287670 ( 2) -13.706290227 ( 2) -13.703812881 ( 2) -13.703811654 ( 2) -13.702287807 ( 2) -9.292031484 ( 2) -7.305060455 ( 2) -7.305058932 ( 2) -1.274410418 ( 2) -1.157247316 ( 2) -1.157118166 ( 2) -1.045798164 ( 2) -0.833219205 ( 2) -0.833208850 ( 2) -0.442051372 ( 2) -0.440969941 ( 2) -0.440953154 ( 2) -0.424965287 ( 2) -0.424926578 ( 2) -0.424803425 ( 2) -0.404719752 ( 2) -0.367188048 ( 2) -0.367185738 ( 2) * Virtual eigenvalues, f = 0.0000 -0.272485684 ( 2) -0.241207462 ( 2) -0.241196206 ( 2) -0.234335065 ( 2) -0.192613829 ( 2) -0.192582777 ( 2) -0.188752535 ( 2) 0.016458853 ( 2) 0.018329168 ( 2) 0.018334111 ( 2) 0.143569503 ( 2) 0.150424558 ( 2) 0.150428223 ( 2) 0.159152441 ( 2) 0.179331455 ( 2) 0.179333568 ( 2) 0.179396379 ( 2) 0.199250442 ( 2) 0.208244354 ( 2) 0.208257919 ( 2) 0.380930309 ( 2) 0.437551022 ( 2) 0.437884911 ( 2) 0.437908493 ( 2) 0.459811233 ( 2) 0.481026284 ( 2) 0.481050444 ( 2) 0.648907143 ( 2) 0.657617302 ( 2) 0.657630637 ( 2) 0.772219206 ( 4) 0.772470414 ( 2) 0.806196760 ( 2) 0.810638937 ( 2) 0.810647583 ( 2) 0.914782396 ( 2) 0.920503673 ( 2) 0.923129488 ( 2) 0.923138322 ( 2) 0.961238676 ( 2) 0.991035833 ( 2) 0.991076712 ( 2) 1.200519293 ( 2) 1.285324578 ( 2) 1.285542057 ( 2) 1.473329955 ( 2) 1.564863446 ( 2) 1.564915199 ( 2) 2.767040580 ( 2) 2.767169293 ( 2) 2.768810203 ( 2) 2.826419728 ( 2) 2.835950572 ( 2) 2.835974160 ( 2) 2.938571831 ( 2) 3.048015756 ( 2) 3.048037903 ( 2) 3.048436465 ( 2) 3.086214612 ( 2) 3.091140350 ( 2) 3.091187754 ( 2) 3.141388098 ( 2) 3.141484092 ( 2) 3.148409503 ( 2) 3.352372241 ( 2) 3.352458169 ( 2) 3.400531313 ( 2) 3.400639697 ( 2) 3.400760764 ( 2) 3.438952054 ( 2) 3.649127241 ( 2) 3.649354897 ( 2) 3.649708941 ( 2) 3.679651218 ( 2) 3.680610900 ( 2) 3.680633600 ( 2) 3.930411329 ( 2) 4.013069885 ( 2) 4.013173587 ( 2) 5.930231774 ( 2) 5.946775670 ( 2) 5.946895300 ( 2) 6.016845833 ( 2) 7.280012413 ( 2) 7.280210355 ( 2) 10.321805651 ( 2) 10.357646029 ( 2) 10.357681742 ( 2) 10.464585357 ( 2) 10.490026226 ( 2) 10.490082160 ( 2) 10.503793399 ( 2) 10.923269191 ( 2) 10.923283362 ( 2) 10.930225894 ( 2) 10.931963861 ( 2) 10.933803506 ( 2) 10.933854216 ( 2) 11.159009684 ( 2) 11.159170265 ( 2) 11.160031208 ( 2) 25.121610232 ( 2) 27.137444105 ( 2) 27.137466322 ( 2) 27.137620778 ( 2) 30.163035749 ( 2) 30.163239802 ( 2) 32.873698377 ( 2) 32.917828689 ( 2) 32.917834749 ( 2) 33.277065359 ( 2) 33.310510527 ( 2) 33.310522109 ( 2) 33.343913437 ( 2) 41.388489909 ( 2) 41.388493134 ( 2) 41.401817061 ( 2) 41.433870123 ( 2) 41.433907521 ( 2) 41.441647946 ( 2) 41.563766059 ( 2) 41.585083315 ( 2) 41.585119445 ( 2) 89.370802006 ( 2) 92.508934654 ( 2) 92.539843208 ( 4) 93.593448306 ( 2) 93.615656461 ( 2) 93.615663516 ( 2) 93.642023927 ( 2) 104.840690568 ( 2) 104.840866753 ( 2) 108.989660995 ( 2) 108.989666005 ( 2) 108.989812966 ( 2) 190.763330430 ( 2) 190.763349816 ( 2) 190.804762672 ( 2) 191.310024852 ( 2) 191.310073879 ( 2) 191.316730983 ( 2) 191.354106642 ( 2) 191.402248799 ( 2) 191.402254177 ( 2) 246.072590677 ( 2) 246.094242276 ( 4) 249.257662695 ( 2) 249.272934173 ( 2) 249.272939757 ( 2) 249.290324031 ( 2) 274.013579783 ( 2) 316.381758829 ( 2) 316.381905515 ( 2) 395.580260620 ( 4) 395.580401108 ( 2) 662.992571771 ( 2) 663.006422327 ( 4) 673.916484764 ( 2) 673.926157356 ( 2) 673.926161002 ( 2) 673.937384103 ( 2) 757.133634751 ( 2) 865.153735527 ( 2) 865.153852735 ( 2) 1442.445782816 ( 6) 1918.683771366 ( 2) 1986.748282114 ( 2) 1986.755312562 ( 4) 2039.940750632 ( 2) 2039.945575294 ( 4) 2039.951350409 ( 2) 2179.346853683 ( 4) 4483.638259375 ( 2) 5089.178980061 ( 4) 5588.622828408 ( 6) 9730.003724156 ( 2) 11078.306881000 ( 4) 19819.342685483 ( 2) 22669.822757964 ( 4) 23503.389744393 ( 6) 38524.178324151 ( 2) 44278.218489081 ( 4) 72926.082697061 ( 2) 84203.494551068 ( 4) 137309.793863289 ( 2) 159111.186773011 ( 4) 262869.945721865 ( 2) 304712.310556675 ( 4) 526740.171637678 ( 2) 604653.470061698 ( 4) 1158295.995649111 ( 2) 1289864.181088255 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27248568 au (symmetry E1u) - E(HOMO) : -0.36718574 au (symmetry E1u) ------------------------------------------ gap : 0.09470005 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8161469896070153 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8168525343372464 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8168519337781039 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.593739782099 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8161469896 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8161469896 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8168525343 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8168525343 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8168519338 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8168519338 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0194180104 0.0000000000 0.0000000000 F -2.0194180104 0.0000000000 0.0000000000 F 0.0000000000 2.0197913686 0.0000000000 F 0.0000000000 -2.0197913686 0.0000000000 F 0.0000000000 0.0000000000 2.0197910508 F 0.0000000000 0.0000000000 -2.0197910508 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019418 0.000000 F 2 2.019418 4.038836 0.000000 F 1 2.019791 2.856152 2.856152 0.000000 F 2 2.019791 2.856152 2.856152 4.039583 0.000000 F 1 2.019791 2.856152 2.856152 2.856416 2.856416 0.000000 F 2 2.019791 2.856152 2.856152 2.856416 2.856416 4.039582 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019418 bond distance: F 2 U 2.019418 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.593739782099 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.593739782099 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8161469896 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8161469896 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8168525343 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8168525343 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8168519338 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8168519338 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0194180104 0.0000000000 0.0000000000 F -2.0194180104 0.0000000000 0.0000000000 F 0.0000000000 2.0197913686 0.0000000000 F 0.0000000000 -2.0197913686 0.0000000000 F 0.0000000000 0.0000000000 2.0197910508 F 0.0000000000 0.0000000000 -2.0197910508 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019418 0.000000 F 2 2.019418 4.038836 0.000000 F 1 2.019791 2.856152 2.856152 0.000000 F 2 2.019791 2.856152 2.856152 4.039583 0.000000 F 1 2.019791 2.856152 2.856152 2.856416 2.856416 0.000000 F 2 2.019791 2.856152 2.856152 2.856416 2.856416 4.039582 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019418 bond distance: F 2 U 2.019418 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.593739782099 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 28.74 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 38.96 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Mon Jun 27 00:52:52 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477728911996 * Heading : atomic start for UF6 Mon Jun 27 00:52:24 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min29.258s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140660010538340 number of electrons from numerical integration = 146.0007625867209242 time spent in DFT integration = 13.58 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39568 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36702 266 -0.27233 It. 1 -28650.64826873 2.87D+04 0.00D+00 4.71D-03 6min 0.199s LL Mon Jun 27 ########## START ITERATION NO. 2 ########## Mon Jun 27 00:53:23 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min27.930s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140685396868321 number of electrons from numerical integration = 146.0002984375589961 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39569 37 -0.02436 E_HOMO...E_LUMO, symmetry 2: 265 -0.36707 266 -0.27215 >>> Total wall time: 0.00000000s, and total CPU time : 5min54.378s ########## END ITERATION NO. 2 ########## Mon Jun 27 00:53:53 2016 It. 2 -28650.64777213 -4.97D-04 -6.95D-04 1.93D-03 5min54.378s LL Mon Jun 27 ########## START ITERATION NO. 3 ########## Mon Jun 27 00:53:53 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.64% 47.71% 0.01% 0.00% 4min58.844s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134682945540590 number of electrons from numerical integration = 146.0002985440698069 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39575 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 5min25.042s ########## END ITERATION NO. 3 ########## Mon Jun 27 00:54:20 2016 It. 3 -28650.64775998 -1.21D-05 -3.53D-03 9.04D-03 DIIS 2 5min25.042s LL Mon Jun 27 ########## START ITERATION NO. 4 ########## Mon Jun 27 00:54:20 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.62% 48.14% 0.01% 0.00% 4min58.398s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0142205769367365 number of electrons from numerical integration = 146.0002984459508184 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 0.00000000s, and total CPU time : 5min25.274s ########## END ITERATION NO. 4 ########## Mon Jun 27 00:54:47 2016 It. 4 -28650.64777170 1.17D-05 4.22D-03 2.75D-03 DIIS 3 5min25.274s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 00:54:47 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.91% 49.48% 0.01% 0.00% 4min52.703s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0139926706787037 number of electrons from numerical integration = 146.0002984728691047 time spent in DFT integration = 13.60 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 0.00000000s, and total CPU time : 5min18.851s ########## END ITERATION NO. 5 ########## Mon Jun 27 00:55:14 2016 It. 5 -28650.64777284 1.14D-06 -1.24D-03 3.68D-04 DIIS 4 5min18.851s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 00:55:14 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.07% 50.92% 0.01% 0.00% 4min43.461s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140034464917562 number of electrons from numerical integration = 146.0002984675055586 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 2min 8.000s, and total CPU time : 5min 9.047s ########## END ITERATION NO. 6 ########## Mon Jun 27 00:55:40 2016 It. 6 -28650.64777286 2.31D-08 9.49D-05 7.98D-05 DIIS 5 5min 9.047s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 00:55:40 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.22% 51.80% 0.02% 0.00% 4min32.289s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140121202871342 number of electrons from numerical integration = 146.0002984668501824 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 0.00000000s, and total CPU time : 4min56.587s ########## END ITERATION NO. 7 ########## Mon Jun 27 00:56:05 2016 It. 7 -28650.64777286 1.14D-09 2.93D-05 3.58D-06 DIIS 6 4min56.587s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 00:56:05 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.66% 51.77% 0.03% 0.00% 4min12.625s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140082505513419 number of electrons from numerical integration = 146.0002984667632973 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 0.00000000s, and total CPU time : 4min38.397s ########## END ITERATION NO. 8 ########## Mon Jun 27 00:56:29 2016 It. 8 -28650.64777286 2.55D-11 -2.01D-06 1.71D-06 DIIS 7 4min38.397s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 00:56:29 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.16% 50.72% 0.06% 0.00% 4min 0.188s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140104147710645 number of electrons from numerical integration = 146.0002984668225849 time spent in DFT integration = 13.58 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 0.00000000s, and total CPU time : 4min23.887s ########## END ITERATION NO. 9 ########## Mon Jun 27 00:56:51 2016 It. 9 -28650.64777286 1.06D-10 4.46D-07 6.84D-07 DIIS 8 4min23.887s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 00:56:51 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.49% 49.25% 0.09% 0.00% 3min49.172s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140100285641438 number of electrons from numerical integration = 146.0002984668008708 time spent in DFT integration = 13.61 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min12.319s ########## END ITERATION NO. 10 ########## Mon Jun 27 00:57:13 2016 It. 10 -28650.64777286 -4.73D-10 2.24D-07 9.35D-08 DIIS 8 4min12.319s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64826873 2.87D+04 0.00D+00 4.71D-03 6min 0.199s LL Mon Jun 27 It. 2 -28650.64777213 -4.97D-04 -6.95D-04 1.93D-03 5min54.378s LL Mon Jun 27 It. 3 -28650.64775998 -1.21D-05 -3.53D-03 9.04D-03 DIIS 2 5min25.042s LL Mon Jun 27 It. 4 -28650.64777170 1.17D-05 4.22D-03 2.75D-03 DIIS 3 5min25.274s LL Mon Jun 27 It. 5 -28650.64777284 1.14D-06 -1.24D-03 3.68D-04 DIIS 4 5min18.851s LL Mon Jun 27 It. 6 -28650.64777286 2.31D-08 9.49D-05 7.98D-05 DIIS 5 5min 9.047s LL Mon Jun 27 It. 7 -28650.64777286 1.14D-09 2.93D-05 3.58D-06 DIIS 6 4min56.587s LL Mon Jun 27 It. 8 -28650.64777286 2.55D-11 -2.01D-06 1.71D-06 DIIS 7 4min38.397s LL Mon Jun 27 It. 9 -28650.64777286 1.06D-10 4.46D-07 6.84D-07 DIIS 8 4min23.887s LL Mon Jun 27 It. 10 -28650.64777286 -4.73D-10 2.24D-07 9.35D-08 DIIS 8 4min12.319s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30164.241512646255 Other contributions to the total energy Nuclear repulsion energy : 1513.593739782099 Sum of all contributions to the energy Total energy : -28650.647772864155 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.303948157 ( 2) -792.603172449 ( 2) -200.333728061 ( 2) -134.958622380 ( 2) -134.958620784 ( 2) -128.449125021 ( 2) -128.448110818 ( 2) -128.448108783 ( 2) -51.216428539 ( 2) -27.796108201 ( 2) -27.796104437 ( 2) -26.259377164 ( 2) -26.256512249 ( 2) -26.256507702 ( 2) -24.343563340 ( 2) -24.343455769 ( 2) -24.343451194 ( 2) -11.542634961 ( 2) -3.999787100 ( 2) -3.999783881 ( 2) -3.704060312 ( 2) -3.702734463 ( 2) -3.702730000 ( 2) -1.883191714 ( 2) -1.119636462 ( 2) -1.119535964 ( 2) -1.104401309 ( 2) -0.475653857 ( 2) -0.475558810 ( 2) -0.453974676 ( 2) -0.453921392 ( 2) -0.451546509 ( 2) -0.434457528 ( 2) -0.396868553 ( 2) -0.395823330 ( 2) -0.395784365 ( 2) * Virtual eigenvalues, f = 0.0000 -0.024421437 ( 2) -0.024399235 ( 2) -0.021673107 ( 2) -0.006336067 ( 2) 0.119309288 ( 2) 0.119316113 ( 2) 0.127929527 ( 2) 0.129558554 ( 2) 0.129570265 ( 2) 0.131537020 ( 2) 0.257601608 ( 2) 0.257747372 ( 2) 0.470489095 ( 2) 0.576033023 ( 2) 0.576035650 ( 2) 0.602397483 ( 2) 0.602720152 ( 2) 0.602730688 ( 2) 0.655649471 ( 2) 0.655678325 ( 2) 0.658444562 ( 2) 0.802220088 ( 2) 0.802226057 ( 2) 0.815254428 ( 2) 0.823543232 ( 2) 0.823584184 ( 2) 0.837306798 ( 2) 0.967987810 ( 2) 0.968022606 ( 2) 0.981879887 ( 2) 1.025073791 ( 2) 1.025233554 ( 2) 1.025277481 ( 2) 1.246936068 ( 2) 1.247058438 ( 2) 1.313742953 ( 2) 1.650435783 ( 2) 1.793715019 ( 2) 1.793985438 ( 2) 2.827946415 ( 2) 2.827958571 ( 2) 2.830490086 ( 2) 2.924213216 ( 2) 2.925618793 ( 2) 2.925624717 ( 2) 2.972574853 ( 2) 3.176620393 ( 2) 3.176689804 ( 2) 3.288689776 ( 2) 3.288719903 ( 2) 3.298439743 ( 2) 3.299149562 ( 2) 3.299183945 ( 2) 3.307121897 ( 2) 3.307325106 ( 2) 3.307331037 ( 2) 3.352460387 ( 2) 3.414568217 ( 2) 3.414738526 ( 2) 3.452483547 ( 2) 3.452539203 ( 2) 3.452540669 ( 2) 3.558575504 ( 2) 3.653498558 ( 2) 3.653533559 ( 2) 3.655910010 ( 2) 3.719411441 ( 2) 3.719430830 ( 2) 3.778937044 ( 2) 3.821723965 ( 2) 3.903720689 ( 2) 3.904220224 ( 2) 4.090330960 ( 2) 4.090585938 ( 2) 4.090679165 ( 2) 4.652085027 ( 2) 4.652787792 ( 2) 5.851867105 ( 2) 5.852102163 ( 2) 6.147501129 ( 2) 7.831535811 ( 2) 10.824610277 ( 2) 10.824622794 ( 2) 10.830949176 ( 2) 10.910162424 ( 2) 10.916110237 ( 2) 10.916116324 ( 2) 11.048238592 ( 2) 11.328134814 ( 2) 11.328342215 ( 2) 12.940259233 ( 2) 12.940298926 ( 2) 13.353543701 ( 2) 13.569838825 ( 2) 13.569949995 ( 2) 27.025408919 ( 2) 27.025582188 ( 2) 27.295673358 ( 2) 36.882659712 ( 2) 38.851002447 ( 2) 38.851040166 ( 2) 40.108873356 ( 2) 40.252555624 ( 2) 40.252619224 ( 2) 41.337523626 ( 2) 41.337549352 ( 2) 41.370350900 ( 2) 41.385780692 ( 2) 41.421039233 ( 2) 41.421050102 ( 2) 41.524454954 ( 2) 41.729255688 ( 2) 41.729380120 ( 2) 105.314749210 ( 2) 105.314771327 ( 2) 108.582190287 ( 2) 108.583334120 ( 2) 108.583361938 ( 2) 109.001158627 ( 2) 109.001370215 ( 2) 109.119796136 ( 2) 141.200464878 ( 2) 190.762702703 ( 2) 190.771092987 ( 2) 190.771118098 ( 2) 191.266279528 ( 2) 191.297201942 ( 2) 191.297235817 ( 2) 191.356758992 ( 2) 191.459559700 ( 2) 191.459608729 ( 2) 263.919876006 ( 2) 263.919898026 ( 2) 271.776980180 ( 2) 271.858958835 ( 2) 271.858986789 ( 2) 395.493455070 ( 2) 395.493565073 ( 2) 395.691046449 ( 2) 451.056122715 ( 2) 624.935120760 ( 2) 624.935137332 ( 2) 643.842470810 ( 2) 643.906077118 ( 2) 643.906097819 ( 2) 1245.165689806 ( 2) 1429.703357440 ( 4) 1442.372805069 ( 4) 1442.538125286 ( 2) 1477.138512759 ( 2) 1477.187011991 ( 4) 3053.241874767 ( 2) 3214.897720124 ( 4) 3339.930817968 ( 2) 3339.965127215 ( 4) 5588.570009346 ( 4) 5588.689170683 ( 2) 6722.623796776 ( 2) 7187.974857344 ( 4) 7531.157518538 ( 2) 7531.179050128 ( 4) 13398.538252728 ( 2) 16236.816919512 ( 4) 17223.633337828 ( 6) 23503.364975905 ( 4) 23503.420865614 ( 2) 24635.923846071 ( 2) 39128.980234114 ( 4) 42422.072929179 ( 6) 42755.381563514 ( 2) 71494.862554773 ( 2) 117124.996134883 ( 2) 190541.631302342 ( 2) 311475.446109617 ( 2) 518823.461864974 ( 2) 898377.951102728 ( 2) 1699492.860066549 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.465855650 ( 2) -625.091536576 ( 4) -187.489741981 ( 2) -155.372076586 ( 2) -155.372074342 ( 2) -45.421117331 ( 2) -37.046775096 ( 2) -37.046771268 ( 2) -24.343564116 ( 2) -24.343454464 ( 4) -14.102911457 ( 2) -14.100182489 ( 2) -14.100177915 ( 2) -13.706181410 ( 2) -13.703703364 ( 2) -13.703702132 ( 2) -13.702177820 ( 2) -9.291925567 ( 2) -7.304955517 ( 2) -7.304954000 ( 2) -1.274419862 ( 2) -1.157298744 ( 2) -1.157170266 ( 2) -1.045728398 ( 2) -0.833134342 ( 2) -0.833124050 ( 2) -0.442068365 ( 2) -0.440989230 ( 2) -0.440972744 ( 2) -0.424974364 ( 2) -0.424953972 ( 2) -0.424818819 ( 2) -0.404700538 ( 2) -0.367132369 ( 2) -0.367130077 ( 2) * Virtual eigenvalues, f = 0.0000 -0.272393246 ( 2) -0.241101224 ( 2) -0.241090014 ( 2) -0.234235712 ( 2) -0.192480281 ( 2) -0.192449528 ( 2) -0.188627007 ( 2) 0.016465683 ( 2) 0.018334713 ( 2) 0.018339617 ( 2) 0.143598046 ( 2) 0.150442668 ( 2) 0.150446302 ( 2) 0.159163766 ( 2) 0.179336250 ( 2) 0.179338280 ( 2) 0.179401129 ( 2) 0.199258585 ( 2) 0.208251480 ( 2) 0.208264972 ( 2) 0.380940875 ( 2) 0.437593968 ( 2) 0.437928382 ( 2) 0.437950516 ( 2) 0.459861927 ( 2) 0.481070697 ( 2) 0.481094726 ( 2) 0.648916516 ( 2) 0.657626737 ( 2) 0.657640052 ( 2) 0.772244082 ( 4) 0.772494820 ( 2) 0.806235480 ( 2) 0.810671780 ( 2) 0.810680361 ( 2) 0.914803911 ( 2) 0.920563235 ( 2) 0.923189368 ( 2) 0.923198200 ( 2) 0.961269759 ( 2) 0.991048786 ( 2) 0.991089512 ( 2) 1.200895811 ( 2) 1.285630891 ( 2) 1.285847853 ( 2) 1.473315105 ( 2) 1.564965475 ( 2) 1.565017375 ( 2) 2.767062701 ( 2) 2.767209821 ( 2) 2.768831527 ( 2) 2.826592303 ( 2) 2.836124497 ( 2) 2.836147693 ( 2) 2.938621669 ( 2) 3.048056260 ( 2) 3.048077926 ( 2) 3.048476222 ( 2) 3.086204692 ( 2) 3.091136682 ( 2) 3.091183197 ( 2) 3.141537565 ( 2) 3.141631365 ( 2) 3.148542366 ( 2) 3.352360077 ( 2) 3.352445588 ( 2) 3.400502496 ( 2) 3.400664420 ( 2) 3.400723575 ( 2) 3.439020884 ( 2) 3.649419718 ( 2) 3.649552152 ( 2) 3.650011630 ( 2) 3.679764559 ( 2) 3.680724357 ( 2) 3.680747742 ( 2) 3.930668091 ( 2) 4.013302011 ( 2) 4.013406398 ( 2) 5.930235279 ( 2) 5.946775764 ( 2) 5.946893980 ( 2) 6.017106100 ( 2) 7.280313192 ( 2) 7.280509655 ( 2) 10.321907632 ( 2) 10.357719774 ( 2) 10.357755202 ( 2) 10.464688608 ( 2) 10.490101788 ( 2) 10.490157357 ( 2) 10.503839759 ( 2) 10.923329728 ( 2) 10.923344150 ( 2) 10.930278738 ( 2) 10.932018685 ( 2) 10.933862925 ( 2) 10.933912990 ( 2) 11.159260635 ( 2) 11.159394348 ( 2) 11.160287688 ( 2) 25.121920993 ( 2) 27.137404632 ( 2) 27.137556090 ( 2) 27.137581847 ( 2) 30.163347518 ( 2) 30.163550359 ( 2) 32.873806668 ( 2) 32.917930822 ( 2) 32.917936817 ( 2) 33.277173569 ( 2) 33.310614634 ( 2) 33.310626084 ( 2) 33.344012169 ( 2) 41.388563640 ( 2) 41.388567038 ( 2) 41.401879379 ( 2) 41.433934151 ( 2) 41.433971466 ( 2) 41.441705035 ( 2) 41.563916661 ( 2) 41.585215032 ( 2) 41.585251027 ( 2) 89.371091283 ( 2) 92.509045350 ( 2) 92.539952047 ( 4) 93.593558721 ( 2) 93.615766519 ( 2) 93.615773498 ( 2) 93.642130114 ( 2) 104.840975735 ( 2) 104.841150896 ( 2) 108.989624028 ( 2) 108.989770164 ( 2) 108.989775350 ( 2) 190.763397862 ( 2) 190.763417170 ( 2) 190.804816297 ( 2) 191.310075084 ( 2) 191.310124123 ( 2) 191.316776506 ( 2) 191.354208819 ( 2) 191.402332433 ( 2) 191.402337804 ( 2) 246.072702450 ( 2) 246.094352292 ( 4) 249.257774204 ( 2) 249.273045331 ( 2) 249.273050863 ( 2) 249.290432666 ( 2) 274.013840197 ( 2) 316.382016032 ( 2) 316.382161876 ( 2) 395.580226677 ( 2) 395.580366341 ( 4) 662.992684730 ( 2) 663.006533962 ( 4) 673.916597553 ( 2) 673.926269830 ( 2) 673.926273436 ( 2) 673.937494713 ( 2) 757.133867733 ( 2) 865.153965605 ( 2) 865.154082138 ( 2) 1442.445751461 ( 6) 1918.683978588 ( 2) 1986.748396698 ( 2) 1986.755426327 ( 4) 2039.940865158 ( 2) 2039.945689554 ( 4) 2039.951463604 ( 2) 2179.347058458 ( 4) 4483.638442668 ( 2) 5089.179161063 ( 4) 5588.622799636 ( 6) 9730.003886039 ( 2) 11078.307040545 ( 4) 19819.342830160 ( 2) 22669.822900497 ( 4) 23503.389719014 ( 6) 38524.178456853 ( 2) 44278.218620159 ( 4) 72926.082822503 ( 2) 84203.494675493 ( 4) 137309.793984816 ( 2) 159111.186893994 ( 4) 262869.945841455 ( 2) 304712.310676019 ( 4) 526740.171756344 ( 2) 604653.470180265 ( 4) 1158295.995767194 ( 2) 1289864.181206314 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27239325 au (symmetry E1u) - E(HOMO) : -0.36713008 au (symmetry E1u) ------------------------------------------ gap : 0.09473683 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8168540963882016 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8175596411184327 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8168519337781039 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.406813336590 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8168540964 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8168540964 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8175596411 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8175596411 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8168519338 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8168519338 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0197921952 0.0000000000 0.0000000000 F -2.0197921952 0.0000000000 0.0000000000 F 0.0000000000 2.0201655534 0.0000000000 F 0.0000000000 -2.0201655534 0.0000000000 F 0.0000000000 0.0000000000 2.0197910508 F 0.0000000000 0.0000000000 -2.0197910508 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019792 0.000000 F 2 2.019792 4.039584 0.000000 F 1 2.020166 2.856682 2.856682 0.000000 F 2 2.020166 2.856682 2.856682 4.040331 0.000000 F 1 2.019791 2.856417 2.856417 2.856681 2.856681 0.000000 F 2 2.019791 2.856417 2.856417 2.856681 2.856681 4.039582 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019792 bond distance: F 2 U 2.019792 bond distance: F 1 U 2.020166 bond distance: F 2 U 2.020166 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.406813336590 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.406813336590 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8168540964 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8168540964 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8175596411 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8175596411 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8168519338 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8168519338 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0197921952 0.0000000000 0.0000000000 F -2.0197921952 0.0000000000 0.0000000000 F 0.0000000000 2.0201655534 0.0000000000 F 0.0000000000 -2.0201655534 0.0000000000 F 0.0000000000 0.0000000000 2.0197910508 F 0.0000000000 0.0000000000 -2.0197910508 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019792 0.000000 F 2 2.019792 4.039584 0.000000 F 1 2.020166 2.856682 2.856682 0.000000 F 2 2.020166 2.856682 2.856682 4.040331 0.000000 F 1 2.019791 2.856417 2.856417 2.856681 2.856681 0.000000 F 2 2.019791 2.856417 2.856417 2.856681 2.856681 4.039582 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019792 bond distance: F 2 U 2.019792 bond distance: F 1 U 2.020166 bond distance: F 2 U 2.020166 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.406813336590 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.24 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.27 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.15 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.80 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Mon Jun 27 00:57:19 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477728646278 * Heading : atomic start for UF6 Mon Jun 27 00:56:51 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.72% 39.52% 0.01% 0.00% 5min28.156s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.11 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0133538030949012 number of electrons from numerical integration = 145.9998328387059985 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39589 37 -0.02464 E_HOMO...E_LUMO, symmetry 2: 265 -0.36728 266 -0.27255 It. 1 -28650.64727765 2.87D+04 0.00D+00 3.83D-03 6min 0.614s LL Mon Jun 27 ########## START ITERATION NO. 2 ########## Mon Jun 27 00:57:50 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.72% 39.52% 0.01% 0.00% 5min28.312s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0133513530421396 number of electrons from numerical integration = 146.0002971338845157 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39569 37 -0.02463 E_HOMO...E_LUMO, symmetry 2: 265 -0.36717 266 -0.27273 >>> Total wall time: 0.00000000s, and total CPU time : 5min54.676s ########## END ITERATION NO. 2 ########## Mon Jun 27 00:58:20 2016 It. 2 -28650.64777262 4.95D-04 -3.95D-04 1.25D-03 5min54.676s LL Mon Jun 27 ########## START ITERATION NO. 3 ########## Mon Jun 27 00:58:20 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.89% 48.08% 0.01% 0.00% 4min57.250s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0139597538998260 number of electrons from numerical integration = 146.0002970286132893 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39576 37 -0.02451 E_HOMO...E_LUMO, symmetry 2: 265 -0.36717 266 -0.27244 >>> Total wall time: 0.00000000s, and total CPU time : 5min22.472s ########## END ITERATION NO. 3 ########## Mon Jun 27 00:58:47 2016 It. 3 -28650.64776526 -7.35D-06 3.56D-03 7.22D-03 DIIS 2 5min22.472s LL Mon Jun 27 ########## START ITERATION NO. 4 ########## Mon Jun 27 00:58:47 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.94% 48.42% 0.01% 0.00% 4min57.531s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0133168256517138 number of electrons from numerical integration = 146.0002971104635492 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39577 37 -0.02453 E_HOMO...E_LUMO, symmetry 2: 265 -0.36718 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.311s ########## END ITERATION NO. 4 ########## Mon Jun 27 00:59:14 2016 It. 4 -28650.64777253 7.27D-06 -3.58D-03 1.47D-03 DIIS 3 5min24.311s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 00:59:14 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.70% 50.12% 0.01% 0.00% 4min50.016s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134183778994839 number of electrons from numerical integration = 146.0002970998663443 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02454 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 5min16.590s ########## END ITERATION NO. 5 ########## Mon Jun 27 00:59:41 2016 It. 5 -28650.64777289 3.53D-07 5.37D-04 1.99D-04 DIIS 4 5min16.590s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 00:59:41 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.57% 51.62% 0.01% 0.00% 4min42.734s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134171355207400 number of electrons from numerical integration = 146.0002971042514446 time spent in DFT integration = 13.77 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02454 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27249 >>> Total wall time: 2min 8.000s, and total CPU time : 5min 9.097s ########## END ITERATION NO. 6 ########## Mon Jun 27 01:00:07 2016 It. 6 -28650.64777289 5.33D-09 -4.87D-05 6.27D-05 DIIS 5 5min 9.097s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 01:00:07 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.81% 51.74% 0.02% 0.00% 4min31.094s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134073743760155 number of electrons from numerical integration = 146.0002971047883591 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02454 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 4min56.974s ########## END ITERATION NO. 7 ########## Mon Jun 27 01:00:32 2016 It. 7 -28650.64777289 8.48D-10 -3.00D-05 3.63D-06 DIIS 6 4min56.974s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 01:00:32 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.79% 51.72% 0.04% 0.00% 4min13.031s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134114354799522 number of electrons from numerical integration = 146.0002971049094640 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02454 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 4min37.804s ########## END ITERATION NO. 8 ########## Mon Jun 27 01:00:56 2016 It. 8 -28650.64777289 -1.02D-10 1.65D-06 1.85D-06 DIIS 7 4min37.804s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 01:00:56 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 39.11% 51.21% 0.06% 0.00% 4min 4.859s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134096423062147 number of electrons from numerical integration = 146.0002971048518532 time spent in DFT integration = 13.72 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02454 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 4min29.737s ########## END ITERATION NO. 9 ########## Mon Jun 27 01:01:18 2016 It. 9 -28650.64777289 -1.09D-11 -6.34D-07 9.99D-07 DIIS 8 4min29.737s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 01:01:18 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.60% 50.60% 0.06% 0.00% 3min59.562s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134095383251633 number of electrons from numerical integration = 146.0002971048523364 time spent in DFT integration = 13.72 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02454 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 4min23.069s ########## END ITERATION NO. 10 ########## Mon Jun 27 01:01:41 2016 It. 10 -28650.64777289 -7.28D-12 3.36D-07 5.66D-07 DIIS 9 4min23.069s LL Mon Jun 27 ########## START ITERATION NO. 11 ########## Mon Jun 27 01:01:41 2016 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.40% 49.35% 0.09% 0.00% 3min49.891s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134097652960463 number of electrons from numerical integration = 146.0002971048642166 time spent in DFT integration = 13.75 seconds number of processors = 1 >>> Total wall time: 2min 8.000s, and total CPU time : 4min14.542s ########## END ITERATION NO. 11 ########## Mon Jun 27 01:02:02 2016 It. 11 -28650.64777289 9.46D-11 1.23D-07 4.81D-08 DIIS 9 4min14.542s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64727765 2.87D+04 0.00D+00 3.83D-03 6min 0.614s LL Mon Jun 27 It. 2 -28650.64777262 4.95D-04 -3.95D-04 1.25D-03 5min54.676s LL Mon Jun 27 It. 3 -28650.64776526 -7.35D-06 3.56D-03 7.22D-03 DIIS 2 5min22.472s LL Mon Jun 27 It. 4 -28650.64777253 7.27D-06 -3.58D-03 1.47D-03 DIIS 3 5min24.311s LL Mon Jun 27 It. 5 -28650.64777289 3.53D-07 5.37D-04 1.99D-04 DIIS 4 5min16.590s LL Mon Jun 27 It. 6 -28650.64777289 5.33D-09 -4.87D-05 6.27D-05 DIIS 5 5min 9.097s LL Mon Jun 27 It. 7 -28650.64777289 8.48D-10 -3.00D-05 3.63D-06 DIIS 6 4min56.974s LL Mon Jun 27 It. 8 -28650.64777289 -1.02D-10 1.65D-06 1.85D-06 DIIS 7 4min37.804s LL Mon Jun 27 It. 9 -28650.64777289 -1.09D-11 -6.34D-07 9.99D-07 DIIS 8 4min29.737s LL Mon Jun 27 It. 10 -28650.64777289 -7.28D-12 3.36D-07 5.66D-07 DIIS 9 4min23.069s LL Mon Jun 27 It. 11 -28650.64777289 9.46D-11 1.23D-07 4.81D-08 DIIS 9 4min14.542s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 11 iterations. * Average elapsed time per iteration: LL : 34.90909091s TOTAL ENERGY ------------ Electronic energy : -30164.054586229366 Other contributions to the total energy Nuclear repulsion energy : 1513.406813336590 Sum of all contributions to the energy Total energy : -28650.647772892775 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.304065024 ( 2) -792.603286912 ( 2) -200.333839390 ( 2) -134.958733974 ( 2) -134.958732378 ( 2) -128.449236322 ( 2) -128.448222393 ( 2) -128.448220356 ( 2) -51.216538538 ( 2) -27.796217946 ( 2) -27.796214179 ( 2) -26.259486241 ( 2) -26.256622194 ( 2) -26.256617642 ( 2) -24.343541048 ( 2) -24.343536267 ( 2) -24.343428652 ( 2) -11.542741194 ( 2) -3.999890411 ( 2) -3.999887191 ( 2) -3.704164014 ( 2) -3.702836758 ( 2) -3.702832294 ( 2) -1.883261632 ( 2) -1.119611151 ( 2) -1.119511006 ( 2) -1.104401805 ( 2) -0.475633773 ( 2) -0.475538732 ( 2) -0.453941078 ( 2) -0.453886738 ( 2) -0.451512926 ( 2) -0.434473377 ( 2) -0.396866290 ( 2) -0.395820507 ( 2) -0.395782616 ( 2) * Virtual eigenvalues, f = 0.0000 -0.024537376 ( 2) -0.024515175 ( 2) -0.021694076 ( 2) -0.006450763 ( 2) 0.119280716 ( 2) 0.119287751 ( 2) 0.127895318 ( 2) 0.129558949 ( 2) 0.129570752 ( 2) 0.131537329 ( 2) 0.257389748 ( 2) 0.257535621 ( 2) 0.470487153 ( 2) 0.576006394 ( 2) 0.576009027 ( 2) 0.602377518 ( 2) 0.602700476 ( 2) 0.602710670 ( 2) 0.655667574 ( 2) 0.655696781 ( 2) 0.658464332 ( 2) 0.802211051 ( 2) 0.802217126 ( 2) 0.815236412 ( 2) 0.823579825 ( 2) 0.823620585 ( 2) 0.837424095 ( 2) 0.967877279 ( 2) 0.967912100 ( 2) 0.981763741 ( 2) 1.024898346 ( 2) 1.025046111 ( 2) 1.025106620 ( 2) 1.246795549 ( 2) 1.246918234 ( 2) 1.313599397 ( 2) 1.650157528 ( 2) 1.793396585 ( 2) 1.793667832 ( 2) 2.827908628 ( 2) 2.827920876 ( 2) 2.830449811 ( 2) 2.924136540 ( 2) 2.925542088 ( 2) 2.925548071 ( 2) 2.972601619 ( 2) 3.176501451 ( 2) 3.176571547 ( 2) 3.288601012 ( 2) 3.288630819 ( 2) 3.298384786 ( 2) 3.299090073 ( 2) 3.299125885 ( 2) 3.307007593 ( 2) 3.307210756 ( 2) 3.307216845 ( 2) 3.352472692 ( 2) 3.414736503 ( 2) 3.414906355 ( 2) 3.452402356 ( 2) 3.452456067 ( 2) 3.452457583 ( 2) 3.558205292 ( 2) 3.653302954 ( 2) 3.653338254 ( 2) 3.655765801 ( 2) 3.719348897 ( 2) 3.719367986 ( 2) 3.779171857 ( 2) 3.821618352 ( 2) 3.903950103 ( 2) 3.904457967 ( 2) 4.089972907 ( 2) 4.090148571 ( 2) 4.090333703 ( 2) 4.651255658 ( 2) 4.651959972 ( 2) 5.851555351 ( 2) 5.851790594 ( 2) 6.147337565 ( 2) 7.830766499 ( 2) 10.824555960 ( 2) 10.824568539 ( 2) 10.830894471 ( 2) 10.910071912 ( 2) 10.916019667 ( 2) 10.916025793 ( 2) 11.048205993 ( 2) 11.327835994 ( 2) 11.328043977 ( 2) 12.940101240 ( 2) 12.940140915 ( 2) 13.353404144 ( 2) 13.569622085 ( 2) 13.569733087 ( 2) 27.025151611 ( 2) 27.025325009 ( 2) 27.295446640 ( 2) 36.882037053 ( 2) 38.850850345 ( 2) 38.850888000 ( 2) 40.108741640 ( 2) 40.252383555 ( 2) 40.252447001 ( 2) 41.337474050 ( 2) 41.337499818 ( 2) 41.370302111 ( 2) 41.385704001 ( 2) 41.420961834 ( 2) 41.420972718 ( 2) 41.524426339 ( 2) 41.729039741 ( 2) 41.729164689 ( 2) 105.314613650 ( 2) 105.314635686 ( 2) 108.582058405 ( 2) 108.583257351 ( 2) 108.583285489 ( 2) 109.000854520 ( 2) 109.001066660 ( 2) 109.119581783 ( 2) 141.199911155 ( 2) 190.762651119 ( 2) 190.771029956 ( 2) 190.771055274 ( 2) 191.266244741 ( 2) 191.297146504 ( 2) 191.297180481 ( 2) 191.356722970 ( 2) 191.459420475 ( 2) 191.459469685 ( 2) 263.919740569 ( 2) 263.919762532 ( 2) 271.776851644 ( 2) 271.858819868 ( 2) 271.858847732 ( 2) 395.493258533 ( 2) 395.493368610 ( 2) 395.690855008 ( 2) 451.055624808 ( 2) 624.934989826 ( 2) 624.935006351 ( 2) 643.842344862 ( 2) 643.905943758 ( 2) 643.905964387 ( 2) 1245.165247403 ( 2) 1429.703230568 ( 4) 1442.372638586 ( 4) 1442.537961285 ( 2) 1477.138388730 ( 2) 1477.186882344 ( 4) 3053.241491086 ( 2) 3214.897595332 ( 4) 3339.930695625 ( 2) 3339.965001279 ( 4) 5588.569886354 ( 4) 5588.689048947 ( 2) 6722.623474572 ( 2) 7187.974735240 ( 4) 7531.157398001 ( 2) 7531.178927364 ( 4) 13398.537987327 ( 2) 16236.816799775 ( 4) 17223.633218921 ( 6) 23503.364911647 ( 4) 23503.420801912 ( 2) 24635.923626853 ( 2) 39128.980115840 ( 4) 42422.072811197 ( 6) 42755.381378449 ( 2) 71494.862393468 ( 2) 117124.995989469 ( 2) 190541.631167274 ( 2) 311475.445981215 ( 2) 518823.461740844 ( 2) 898377.950981387 ( 2) 1699492.859947105 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.465970596 ( 2) -625.091651056 ( 4) -187.489853505 ( 2) -155.372187801 ( 2) -155.372185556 ( 2) -45.421227349 ( 2) -37.046884845 ( 2) -37.046881014 ( 2) -24.343539654 ( 4) -24.343429646 ( 2) -14.103020416 ( 2) -14.100292251 ( 2) -14.100287673 ( 2) -13.706290223 ( 2) -13.703812875 ( 2) -13.703811652 ( 2) -13.702287803 ( 2) -9.292031481 ( 2) -7.305060449 ( 2) -7.305058931 ( 2) -1.274410416 ( 2) -1.157247102 ( 2) -1.157118379 ( 2) -1.045798163 ( 2) -0.833219186 ( 2) -0.833208866 ( 2) -0.442051371 ( 2) -0.440969911 ( 2) -0.440953180 ( 2) -0.424965188 ( 2) -0.424926629 ( 2) -0.424803474 ( 2) -0.404719753 ( 2) -0.367188044 ( 2) -0.367185741 ( 2) * Virtual eigenvalues, f = 0.0000 -0.272485682 ( 2) -0.241207441 ( 2) -0.241196223 ( 2) -0.234335063 ( 2) -0.192613775 ( 2) -0.192582826 ( 2) -0.188752533 ( 2) 0.016458853 ( 2) 0.018329176 ( 2) 0.018334103 ( 2) 0.143569503 ( 2) 0.150424564 ( 2) 0.150428217 ( 2) 0.159152441 ( 2) 0.179331459 ( 2) 0.179333565 ( 2) 0.179396379 ( 2) 0.199250442 ( 2) 0.208244376 ( 2) 0.208257897 ( 2) 0.380930309 ( 2) 0.437551027 ( 2) 0.437884949 ( 2) 0.437908451 ( 2) 0.459811233 ( 2) 0.481026324 ( 2) 0.481050405 ( 2) 0.648907143 ( 2) 0.657617324 ( 2) 0.657630615 ( 2) 0.772219207 ( 4) 0.772470414 ( 2) 0.806196759 ( 2) 0.810638951 ( 2) 0.810647568 ( 2) 0.914782397 ( 2) 0.920503674 ( 2) 0.923129504 ( 2) 0.923138308 ( 2) 0.961238677 ( 2) 0.991035901 ( 2) 0.991076645 ( 2) 1.200519296 ( 2) 1.285324935 ( 2) 1.285541697 ( 2) 1.473329956 ( 2) 1.564863533 ( 2) 1.564915115 ( 2) 2.767040810 ( 2) 2.767169132 ( 2) 2.768810138 ( 2) 2.826419731 ( 2) 2.835950612 ( 2) 2.835974120 ( 2) 2.938571833 ( 2) 3.048015794 ( 2) 3.048037868 ( 2) 3.048436465 ( 2) 3.086214614 ( 2) 3.091140428 ( 2) 3.091187675 ( 2) 3.141388261 ( 2) 3.141483935 ( 2) 3.148409501 ( 2) 3.352372383 ( 2) 3.352458028 ( 2) 3.400531434 ( 2) 3.400639859 ( 2) 3.400760482 ( 2) 3.438952054 ( 2) 3.649127780 ( 2) 3.649354589 ( 2) 3.649708715 ( 2) 3.679651222 ( 2) 3.680610936 ( 2) 3.680633562 ( 2) 3.930411328 ( 2) 4.013070055 ( 2) 4.013173415 ( 2) 5.930231780 ( 2) 5.946775867 ( 2) 5.946895102 ( 2) 6.016845834 ( 2) 7.280012743 ( 2) 7.280210031 ( 2) 10.321805654 ( 2) 10.357646091 ( 2) 10.357681686 ( 2) 10.464585360 ( 2) 10.490026322 ( 2) 10.490082071 ( 2) 10.503793401 ( 2) 10.923269214 ( 2) 10.923283340 ( 2) 10.930225894 ( 2) 10.931963863 ( 2) 10.933803590 ( 2) 10.933854132 ( 2) 11.159010007 ( 2) 11.159170020 ( 2) 11.160031131 ( 2) 25.121610236 ( 2) 27.137444281 ( 2) 27.137466496 ( 2) 27.137620427 ( 2) 30.163036090 ( 2) 30.163239469 ( 2) 32.873698381 ( 2) 32.917828702 ( 2) 32.917834742 ( 2) 33.277065363 ( 2) 33.310510550 ( 2) 33.310522093 ( 2) 33.343913441 ( 2) 41.388489914 ( 2) 41.388493129 ( 2) 41.401817061 ( 2) 41.433870184 ( 2) 41.433907460 ( 2) 41.441647946 ( 2) 41.563766060 ( 2) 41.585083375 ( 2) 41.585119385 ( 2) 89.370802009 ( 2) 92.508934659 ( 2) 92.539843212 ( 4) 93.593448310 ( 2) 93.615656477 ( 2) 93.615663508 ( 2) 93.642023931 ( 2) 104.840690862 ( 2) 104.840866465 ( 2) 108.989661150 ( 2) 108.989666177 ( 2) 108.989812638 ( 2) 190.763330461 ( 2) 190.763349785 ( 2) 190.804762672 ( 2) 191.310024933 ( 2) 191.310073800 ( 2) 191.316730983 ( 2) 191.354106642 ( 2) 191.402248808 ( 2) 191.402254169 ( 2) 246.072590681 ( 2) 246.094242280 ( 4) 249.257662700 ( 2) 249.272934186 ( 2) 249.272939751 ( 2) 249.290324036 ( 2) 274.013579785 ( 2) 316.381759073 ( 2) 316.381905276 ( 2) 395.580260642 ( 4) 395.580400800 ( 2) 662.992571775 ( 2) 663.006422332 ( 4) 673.916484769 ( 2) 673.926157366 ( 2) 673.926161000 ( 2) 673.937384108 ( 2) 757.133634756 ( 2) 865.153735725 ( 2) 865.153852546 ( 2) 1442.445782855 ( 6) 1918.683771370 ( 2) 1986.748282118 ( 2) 1986.755312567 ( 4) 2039.940750636 ( 2) 2039.945575302 ( 4) 2039.951350413 ( 2) 2179.346853835 ( 4) 4483.638259379 ( 2) 5089.178980172 ( 4) 5588.622828422 ( 6) 9730.003724160 ( 2) 11078.306881075 ( 4) 19819.342685487 ( 2) 22669.822758010 ( 4) 23503.389744404 ( 6) 38524.178324155 ( 2) 44278.218489107 ( 4) 72926.082697065 ( 2) 84203.494551083 ( 4) 137309.793863292 ( 2) 159111.186773019 ( 4) 262869.945721869 ( 2) 304712.310556681 ( 4) 526740.171637688 ( 2) 604653.470061695 ( 4) 1158295.995649102 ( 2) 1289864.181088257 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27248568 au (symmetry E1u) - E(HOMO) : -0.36718574 au (symmetry E1u) ------------------------------------------ gap : 0.09470006 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8168540963882016 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8161454275560596 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8168519337781039 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.593739848378 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8168540964 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8168540964 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8161454276 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8161454276 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8168519338 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8168519338 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0197921952 0.0000000000 0.0000000000 F -2.0197921952 0.0000000000 0.0000000000 F 0.0000000000 2.0194171838 0.0000000000 F 0.0000000000 -2.0194171838 0.0000000000 F 0.0000000000 0.0000000000 2.0197910508 F 0.0000000000 0.0000000000 -2.0197910508 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019792 0.000000 F 2 2.019792 4.039584 0.000000 F 1 2.019417 2.856152 2.856152 0.000000 F 2 2.019417 2.856152 2.856152 4.038834 0.000000 F 1 2.019791 2.856417 2.856417 2.856152 2.856152 0.000000 F 2 2.019791 2.856417 2.856417 2.856152 2.856152 4.039582 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019792 bond distance: F 2 U 2.019792 bond distance: F 1 U 2.019417 bond distance: F 2 U 2.019417 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.593739848378 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.593739848378 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8168540964 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8168540964 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8161454276 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8161454276 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8168519338 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8168519338 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0197921952 0.0000000000 0.0000000000 F -2.0197921952 0.0000000000 0.0000000000 F 0.0000000000 2.0194171838 0.0000000000 F 0.0000000000 -2.0194171838 0.0000000000 F 0.0000000000 0.0000000000 2.0197910508 F 0.0000000000 0.0000000000 -2.0197910508 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019792 0.000000 F 2 2.019792 4.039584 0.000000 F 1 2.019417 2.856152 2.856152 0.000000 F 2 2.019417 2.856152 2.856152 4.038834 0.000000 F 1 2.019791 2.856417 2.856417 2.856152 2.856152 0.000000 F 2 2.019791 2.856417 2.856417 2.856152 2.856152 4.039582 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019792 bond distance: F 2 U 2.019792 bond distance: F 1 U 2.019417 bond distance: F 2 U 2.019417 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.593739848378 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 29.19 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.86 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Mon Jun 27 01:02:09 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477728926802 * Heading : atomic start for UF6 Mon Jun 27 01:01:41 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min28.891s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140660060541222 number of electrons from numerical integration = 146.0007625864955969 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39568 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36702 266 -0.27233 It. 1 -28650.64826873 2.87D+04 0.00D+00 4.71D-03 5min58.824s LL Mon Jun 27 ########## START ITERATION NO. 2 ########## Mon Jun 27 01:02:40 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min28.516s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140685306030264 number of electrons from numerical integration = 146.0002984375358039 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39569 37 -0.02436 E_HOMO...E_LUMO, symmetry 2: 265 -0.36707 266 -0.27215 >>> Total wall time: 0.00000000s, and total CPU time : 5min55.383s ########## END ITERATION NO. 2 ########## Mon Jun 27 01:03:10 2016 It. 2 -28650.64777212 -4.97D-04 -6.95D-04 1.93D-03 5min55.383s LL Mon Jun 27 ########## START ITERATION NO. 3 ########## Mon Jun 27 01:03:10 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.63% 47.71% 0.01% 0.00% 4min58.938s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134683310762966 number of electrons from numerical integration = 146.0002985440444832 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39575 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 5min25.188s ########## END ITERATION NO. 3 ########## Mon Jun 27 01:03:37 2016 It. 3 -28650.64775998 -1.21D-05 -3.53D-03 9.04D-03 DIIS 2 5min25.188s LL Mon Jun 27 ########## START ITERATION NO. 4 ########## Mon Jun 27 01:03:37 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.62% 48.14% 0.01% 0.00% 4min58.672s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0142205826927011 number of electrons from numerical integration = 146.0002984459276263 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 0.00000000s, and total CPU time : 5min25.358s ########## END ITERATION NO. 4 ########## Mon Jun 27 01:04:04 2016 It. 4 -28650.64777170 1.17D-05 4.22D-03 2.75D-03 DIIS 3 5min25.358s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 01:04:04 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.91% 49.48% 0.01% 0.00% 4min53.484s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0139926736291045 number of electrons from numerical integration = 146.0002984728453157 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 2min 8.000s, and total CPU time : 5min18.916s ########## END ITERATION NO. 5 ########## Mon Jun 27 01:04:31 2016 It. 5 -28650.64777284 1.14D-06 -1.24D-03 3.68D-04 DIIS 4 5min18.916s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 01:04:31 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.07% 50.92% 0.01% 0.00% 4min44.688s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140034456724152 number of electrons from numerical integration = 146.0002984674813149 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 0.00000000s, and total CPU time : 5min10.237s ########## END ITERATION NO. 6 ########## Mon Jun 27 01:04:57 2016 It. 6 -28650.64777286 2.29D-08 9.49D-05 7.98D-05 DIIS 5 5min10.237s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 01:04:57 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.22% 51.80% 0.02% 0.00% 4min33.500s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140121216250009 number of electrons from numerical integration = 146.0002984668253418 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 0.00000000s, and total CPU time : 4min58.668s ########## END ITERATION NO. 7 ########## Mon Jun 27 01:05:23 2016 It. 7 -28650.64777286 1.22D-09 2.93D-05 3.58D-06 DIIS 6 4min58.668s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 01:05:23 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.66% 51.77% 0.03% 0.00% 4min13.547s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140082505549799 number of electrons from numerical integration = 146.0002984667403325 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 0.00000000s, and total CPU time : 4min39.404s ########## END ITERATION NO. 8 ########## Mon Jun 27 01:05:46 2016 It. 8 -28650.64777286 4.73D-11 -2.01D-06 1.71D-06 DIIS 7 4min39.404s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 01:05:46 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.15% 50.73% 0.07% 0.00% 4min 1.484s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140104151049627 number of electrons from numerical integration = 146.0002984667990518 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 0.00000000s, and total CPU time : 4min26.224s ########## END ITERATION NO. 9 ########## Mon Jun 27 01:06:09 2016 It. 9 -28650.64777286 -2.18D-11 4.46D-07 6.84D-07 DIIS 8 4min26.224s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 01:06:09 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.42% 49.31% 0.09% 0.00% 3min50.047s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140100290636838 number of electrons from numerical integration = 146.0002984667778776 time spent in DFT integration = 13.61 seconds number of processors = 1 >>> Total wall time: 2min 8.000s, and total CPU time : 4min13.559s ########## END ITERATION NO. 10 ########## Mon Jun 27 01:06:30 2016 It. 10 -28650.64777286 -2.62D-10 2.28D-07 9.52D-08 DIIS 8 4min13.559s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64826873 2.87D+04 0.00D+00 4.71D-03 5min58.824s LL Mon Jun 27 It. 2 -28650.64777212 -4.97D-04 -6.95D-04 1.93D-03 5min55.383s LL Mon Jun 27 It. 3 -28650.64775998 -1.21D-05 -3.53D-03 9.04D-03 DIIS 2 5min25.188s LL Mon Jun 27 It. 4 -28650.64777170 1.17D-05 4.22D-03 2.75D-03 DIIS 3 5min25.358s LL Mon Jun 27 It. 5 -28650.64777284 1.14D-06 -1.24D-03 3.68D-04 DIIS 4 5min18.916s LL Mon Jun 27 It. 6 -28650.64777286 2.29D-08 9.49D-05 7.98D-05 DIIS 5 5min10.237s LL Mon Jun 27 It. 7 -28650.64777286 1.22D-09 2.93D-05 3.58D-06 DIIS 6 4min58.668s LL Mon Jun 27 It. 8 -28650.64777286 4.73D-11 -2.01D-06 1.71D-06 DIIS 7 4min39.404s LL Mon Jun 27 It. 9 -28650.64777286 -2.18D-11 4.46D-07 6.84D-07 DIIS 8 4min26.224s LL Mon Jun 27 It. 10 -28650.64777286 -2.62D-10 2.28D-07 9.52D-08 DIIS 8 4min13.559s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30164.241512711196 Other contributions to the total energy Nuclear repulsion energy : 1513.593739848378 Sum of all contributions to the energy Total energy : -28650.647772862820 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.303948157 ( 2) -792.603172449 ( 2) -200.333728061 ( 2) -134.958622382 ( 2) -134.958620782 ( 2) -128.449125021 ( 2) -128.448110821 ( 2) -128.448108780 ( 2) -51.216428540 ( 2) -27.796108208 ( 2) -27.796104431 ( 2) -26.259377164 ( 2) -26.256512256 ( 2) -26.256507694 ( 2) -24.343563582 ( 2) -24.343455653 ( 2) -24.343451068 ( 2) -11.542634961 ( 2) -3.999787105 ( 2) -3.999783876 ( 2) -3.704060312 ( 2) -3.702734470 ( 2) -3.702729993 ( 2) -1.883191714 ( 2) -1.119636631 ( 2) -1.119535797 ( 2) -1.104401307 ( 2) -0.475654015 ( 2) -0.475558652 ( 2) -0.453974766 ( 2) -0.453921306 ( 2) -0.451546505 ( 2) -0.434457528 ( 2) -0.396868557 ( 2) -0.395823393 ( 2) -0.395784297 ( 2) * Virtual eigenvalues, f = 0.0000 -0.024421474 ( 2) -0.024399198 ( 2) -0.021673107 ( 2) -0.006336067 ( 2) 0.119309277 ( 2) 0.119316124 ( 2) 0.127929527 ( 2) 0.129558535 ( 2) 0.129570284 ( 2) 0.131537021 ( 2) 0.257601366 ( 2) 0.257747614 ( 2) 0.470489095 ( 2) 0.576033019 ( 2) 0.576035654 ( 2) 0.602397482 ( 2) 0.602720134 ( 2) 0.602730706 ( 2) 0.655649422 ( 2) 0.655678372 ( 2) 0.658444563 ( 2) 0.802220078 ( 2) 0.802226067 ( 2) 0.815254428 ( 2) 0.823543163 ( 2) 0.823584252 ( 2) 0.837306798 ( 2) 0.967987752 ( 2) 0.968022663 ( 2) 0.981879887 ( 2) 1.025073726 ( 2) 1.025233530 ( 2) 1.025277571 ( 2) 1.246935864 ( 2) 1.247058641 ( 2) 1.313742953 ( 2) 1.650435783 ( 2) 1.793714569 ( 2) 1.793985888 ( 2) 2.827946395 ( 2) 2.827958591 ( 2) 2.830490086 ( 2) 2.924213216 ( 2) 2.925618784 ( 2) 2.925624727 ( 2) 2.972574852 ( 2) 3.176620277 ( 2) 3.176689919 ( 2) 3.288689726 ( 2) 3.288719954 ( 2) 3.298439738 ( 2) 3.299149509 ( 2) 3.299184004 ( 2) 3.307121897 ( 2) 3.307325096 ( 2) 3.307331047 ( 2) 3.352460387 ( 2) 3.414567932 ( 2) 3.414738809 ( 2) 3.452483547 ( 2) 3.452539201 ( 2) 3.452540671 ( 2) 3.558575505 ( 2) 3.653498499 ( 2) 3.653533617 ( 2) 3.655910010 ( 2) 3.719411408 ( 2) 3.719430862 ( 2) 3.778937026 ( 2) 3.821723964 ( 2) 3.903719876 ( 2) 3.904221060 ( 2) 4.090330610 ( 2) 4.090586038 ( 2) 4.090679416 ( 2) 4.652083858 ( 2) 4.652788960 ( 2) 5.851866714 ( 2) 5.852102554 ( 2) 6.147501130 ( 2) 7.831535813 ( 2) 10.824610256 ( 2) 10.824622814 ( 2) 10.830949176 ( 2) 10.910162424 ( 2) 10.916110227 ( 2) 10.916116335 ( 2) 11.048238592 ( 2) 11.328134469 ( 2) 11.328342560 ( 2) 12.940259168 ( 2) 12.940298992 ( 2) 13.353543701 ( 2) 13.569838641 ( 2) 13.569950180 ( 2) 27.025408631 ( 2) 27.025582476 ( 2) 27.295673359 ( 2) 36.882659715 ( 2) 38.851002384 ( 2) 38.851040229 ( 2) 40.108873356 ( 2) 40.252555519 ( 2) 40.252619330 ( 2) 41.337523583 ( 2) 41.337549395 ( 2) 41.370350900 ( 2) 41.385780692 ( 2) 41.421039215 ( 2) 41.421050121 ( 2) 41.524454954 ( 2) 41.729255481 ( 2) 41.729380326 ( 2) 105.314749174 ( 2) 105.314771364 ( 2) 108.582190286 ( 2) 108.583334075 ( 2) 108.583361985 ( 2) 109.001158276 ( 2) 109.001370567 ( 2) 109.119796137 ( 2) 141.200464884 ( 2) 190.762702702 ( 2) 190.771092946 ( 2) 190.771118140 ( 2) 191.266279528 ( 2) 191.297201886 ( 2) 191.297235874 ( 2) 191.356758992 ( 2) 191.459559619 ( 2) 191.459608810 ( 2) 263.919875970 ( 2) 263.919898062 ( 2) 271.776980179 ( 2) 271.858958789 ( 2) 271.858986836 ( 2) 395.493454887 ( 2) 395.493565256 ( 2) 395.691046449 ( 2) 451.056122717 ( 2) 624.935120733 ( 2) 624.935137359 ( 2) 643.842470809 ( 2) 643.906077084 ( 2) 643.906097854 ( 2) 1245.165689809 ( 2) 1429.703357422 ( 4) 1442.372804935 ( 4) 1442.538125286 ( 2) 1477.138512759 ( 2) 1477.187011966 ( 4) 3053.241874771 ( 2) 3214.897720110 ( 4) 3339.930817968 ( 2) 3339.965127198 ( 4) 5588.570009283 ( 4) 5588.689170683 ( 2) 6722.623796772 ( 2) 7187.974857335 ( 4) 7531.157518538 ( 2) 7531.179050117 ( 4) 13398.538252722 ( 2) 16236.816919507 ( 4) 17223.633337827 ( 6) 23503.364975873 ( 4) 23503.420865613 ( 2) 24635.923846071 ( 2) 39128.980234112 ( 4) 42422.072929179 ( 6) 42755.381563502 ( 2) 71494.862554747 ( 2) 117124.996134871 ( 2) 190541.631302333 ( 2) 311475.446109591 ( 2) 518823.461864955 ( 2) 898377.951102711 ( 2) 1699492.860066561 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.465855650 ( 2) -625.091536576 ( 4) -187.489741981 ( 2) -155.372076590 ( 2) -155.372074339 ( 2) -45.421117331 ( 2) -37.046775103 ( 2) -37.046771262 ( 2) -24.343564359 ( 2) -24.343454458 ( 4) -14.102911457 ( 2) -14.100182497 ( 2) -14.100177908 ( 2) -13.706181410 ( 2) -13.703703366 ( 2) -13.703702130 ( 2) -13.702177820 ( 2) -9.291925567 ( 2) -7.304955519 ( 2) -7.304953997 ( 2) -1.274419863 ( 2) -1.157298957 ( 2) -1.157170052 ( 2) -1.045728398 ( 2) -0.833134359 ( 2) -0.833124033 ( 2) -0.442068366 ( 2) -0.440989258 ( 2) -0.440972717 ( 2) -0.424974414 ( 2) -0.424953986 ( 2) -0.424818754 ( 2) -0.404700538 ( 2) -0.367132373 ( 2) -0.367130073 ( 2) * Virtual eigenvalues, f = 0.0000 -0.272393246 ( 2) -0.241101242 ( 2) -0.241089996 ( 2) -0.234235712 ( 2) -0.192480332 ( 2) -0.192449478 ( 2) -0.188627006 ( 2) 0.016465683 ( 2) 0.018334705 ( 2) 0.018339625 ( 2) 0.143598046 ( 2) 0.150442662 ( 2) 0.150446308 ( 2) 0.159163766 ( 2) 0.179336247 ( 2) 0.179338283 ( 2) 0.179401129 ( 2) 0.199258585 ( 2) 0.208251457 ( 2) 0.208264995 ( 2) 0.380940875 ( 2) 0.437593963 ( 2) 0.437928349 ( 2) 0.437950554 ( 2) 0.459861927 ( 2) 0.481070657 ( 2) 0.481094766 ( 2) 0.648916516 ( 2) 0.657626715 ( 2) 0.657640074 ( 2) 0.772244081 ( 4) 0.772494820 ( 2) 0.806235480 ( 2) 0.810671765 ( 2) 0.810680375 ( 2) 0.914803911 ( 2) 0.920563234 ( 2) 0.923189354 ( 2) 0.923198214 ( 2) 0.961269759 ( 2) 0.991048718 ( 2) 0.991089580 ( 2) 1.200895808 ( 2) 1.285630530 ( 2) 1.285848215 ( 2) 1.473315105 ( 2) 1.564965388 ( 2) 1.565017462 ( 2) 2.767062412 ( 2) 2.767210050 ( 2) 2.768831586 ( 2) 2.826592302 ( 2) 2.836124460 ( 2) 2.836147732 ( 2) 2.938621669 ( 2) 3.048056223 ( 2) 3.048077961 ( 2) 3.048476223 ( 2) 3.086204690 ( 2) 3.091136606 ( 2) 3.091183275 ( 2) 3.141537407 ( 2) 3.141631518 ( 2) 3.148542369 ( 2) 3.352359935 ( 2) 3.352445730 ( 2) 3.400502263 ( 2) 3.400664490 ( 2) 3.400723738 ( 2) 3.439020884 ( 2) 3.649419408 ( 2) 3.649552111 ( 2) 3.650011979 ( 2) 3.679764557 ( 2) 3.680724318 ( 2) 3.680747783 ( 2) 3.930668092 ( 2) 4.013301838 ( 2) 4.013406574 ( 2) 5.930235276 ( 2) 5.946775570 ( 2) 5.946894178 ( 2) 6.017106099 ( 2) 7.280312865 ( 2) 7.280509981 ( 2) 10.321907632 ( 2) 10.357719715 ( 2) 10.357755261 ( 2) 10.464688608 ( 2) 10.490101695 ( 2) 10.490157450 ( 2) 10.503839760 ( 2) 10.923329703 ( 2) 10.923344174 ( 2) 10.930278738 ( 2) 10.932018684 ( 2) 10.933862842 ( 2) 10.933913074 ( 2) 11.159260390 ( 2) 11.159394499 ( 2) 11.160287783 ( 2) 25.121920993 ( 2) 27.137404278 ( 2) 27.137556267 ( 2) 27.137582024 ( 2) 30.163347180 ( 2) 30.163550697 ( 2) 32.873806667 ( 2) 32.917930812 ( 2) 32.917936827 ( 2) 33.277173569 ( 2) 33.310614615 ( 2) 33.310626103 ( 2) 33.344012169 ( 2) 41.388563634 ( 2) 41.388567043 ( 2) 41.401879379 ( 2) 41.433934089 ( 2) 41.433971528 ( 2) 41.441705036 ( 2) 41.563916660 ( 2) 41.585214973 ( 2) 41.585251087 ( 2) 89.371091281 ( 2) 92.509045350 ( 2) 92.539952046 ( 4) 93.593558721 ( 2) 93.615766507 ( 2) 93.615773509 ( 2) 93.642130114 ( 2) 104.840975442 ( 2) 104.841151186 ( 2) 108.989623700 ( 2) 108.989770320 ( 2) 108.989775523 ( 2) 190.763397830 ( 2) 190.763417202 ( 2) 190.804816297 ( 2) 191.310075002 ( 2) 191.310124204 ( 2) 191.316776507 ( 2) 191.354208819 ( 2) 191.402332424 ( 2) 191.402337813 ( 2) 246.072702450 ( 2) 246.094352292 ( 4) 249.257774203 ( 2) 249.273045322 ( 2) 249.273050872 ( 2) 249.290432666 ( 2) 274.013840196 ( 2) 316.382015789 ( 2) 316.382162118 ( 2) 395.580226367 ( 2) 395.580366359 ( 4) 662.992684730 ( 2) 663.006533961 ( 4) 673.916597552 ( 2) 673.926269824 ( 2) 673.926273441 ( 2) 673.937494713 ( 2) 757.133867734 ( 2) 865.153965411 ( 2) 865.154082333 ( 2) 1442.445751165 ( 6) 1918.683978588 ( 2) 1986.748396697 ( 2) 1986.755426325 ( 4) 2039.940865157 ( 2) 2039.945689551 ( 4) 2039.951463604 ( 2) 2179.347058309 ( 4) 4483.638442668 ( 2) 5089.179160956 ( 4) 5588.622799359 ( 6) 9730.003886039 ( 2) 11078.307040475 ( 4) 19819.342830160 ( 2) 22669.822900455 ( 4) 23503.389718761 ( 6) 38524.178456853 ( 2) 44278.218620137 ( 4) 72926.082822504 ( 2) 84203.494675484 ( 4) 137309.793984817 ( 2) 159111.186893987 ( 4) 262869.945841457 ( 2) 304712.310676014 ( 4) 526740.171756342 ( 2) 604653.470180266 ( 4) 1158295.995767208 ( 2) 1289864.181206329 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27239325 au (symmetry E1u) - E(HOMO) : -0.36713007 au (symmetry E1u) ------------------------------------------ gap : 0.09473683 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8168540963882016 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8168525343372459 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8175590405592903 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.406813311122 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8168540964 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8168540964 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8168525343 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8168525343 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8175590406 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8175590406 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0197921952 0.0000000000 0.0000000000 F -2.0197921952 0.0000000000 0.0000000000 F 0.0000000000 2.0197913686 0.0000000000 F 0.0000000000 -2.0197913686 0.0000000000 F 0.0000000000 0.0000000000 2.0201652356 F 0.0000000000 0.0000000000 -2.0201652356 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019792 0.000000 F 2 2.019792 4.039584 0.000000 F 1 2.019791 2.856417 2.856417 0.000000 F 2 2.019791 2.856417 2.856417 4.039583 0.000000 F 1 2.020165 2.856681 2.856681 2.856681 2.856681 0.000000 F 2 2.020165 2.856681 2.856681 2.856681 2.856681 4.040330 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019792 bond distance: F 2 U 2.019792 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 bond distance: F 1 U 2.020165 bond distance: F 2 U 2.020165 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.406813311122 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.406813311122 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8168540964 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8168540964 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8168525343 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8168525343 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8175590406 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8175590406 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0197921952 0.0000000000 0.0000000000 F -2.0197921952 0.0000000000 0.0000000000 F 0.0000000000 2.0197913686 0.0000000000 F 0.0000000000 -2.0197913686 0.0000000000 F 0.0000000000 0.0000000000 2.0201652356 F 0.0000000000 0.0000000000 -2.0201652356 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019792 0.000000 F 2 2.019792 4.039584 0.000000 F 1 2.019791 2.856417 2.856417 0.000000 F 2 2.019791 2.856417 2.856417 4.039583 0.000000 F 1 2.020165 2.856681 2.856681 2.856681 2.856681 0.000000 F 2 2.020165 2.856681 2.856681 2.856681 2.856681 4.040330 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019792 bond distance: F 2 U 2.019792 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 bond distance: F 1 U 2.020165 bond distance: F 2 U 2.020165 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.406813311122 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.69 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 40.63 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Mon Jun 27 01:06:37 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477728630816 * Heading : atomic start for UF6 Mon Jun 27 01:06:09 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.72% 39.52% 0.01% 0.00% 5min28.750s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0133538032050637 number of electrons from numerical integration = 145.9998328388529671 time spent in DFT integration = 13.70 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39589 37 -0.02464 E_HOMO...E_LUMO, symmetry 2: 265 -0.36728 266 -0.27255 It. 1 -28650.64727765 2.87D+04 0.00D+00 3.83D-03 5min59.559s LL Mon Jun 27 ########## START ITERATION NO. 2 ########## Mon Jun 27 01:07:08 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.72% 39.52% 0.01% 0.00% 5min28.250s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0133513524235696 number of electrons from numerical integration = 146.0002971338936106 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39569 37 -0.02463 E_HOMO...E_LUMO, symmetry 2: 265 -0.36717 266 -0.27273 >>> Total wall time: 0.00000000s, and total CPU time : 5min54.581s ########## END ITERATION NO. 2 ########## Mon Jun 27 01:07:37 2016 It. 2 -28650.64777262 4.95D-04 -3.95D-04 1.25D-03 5min54.581s LL Mon Jun 27 ########## START ITERATION NO. 3 ########## Mon Jun 27 01:07:37 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.89% 48.08% 0.01% 0.00% 4min57.359s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0139597538151293 number of electrons from numerical integration = 146.0002970286188599 time spent in DFT integration = 13.58 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39576 37 -0.02451 E_HOMO...E_LUMO, symmetry 2: 265 -0.36717 266 -0.27244 >>> Total wall time: 0.00000000s, and total CPU time : 5min22.408s ########## END ITERATION NO. 3 ########## Mon Jun 27 01:08:05 2016 It. 3 -28650.64776526 -7.35D-06 3.56D-03 7.22D-03 DIIS 2 5min22.408s LL Mon Jun 27 ########## START ITERATION NO. 4 ########## Mon Jun 27 01:08:05 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.94% 48.43% 0.01% 0.00% 4min57.359s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0133168376619324 number of electrons from numerical integration = 146.0002971104673009 time spent in DFT integration = 13.73 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39577 37 -0.02453 E_HOMO...E_LUMO, symmetry 2: 265 -0.36718 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 5min24.230s ########## END ITERATION NO. 4 ########## Mon Jun 27 01:08:32 2016 It. 4 -28650.64777254 7.27D-06 -3.58D-03 1.47D-03 DIIS 3 5min24.230s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 01:08:32 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.70% 50.12% 0.01% 0.00% 4min49.641s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134183778742454 number of electrons from numerical integration = 146.0002970998737055 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02454 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27249 >>> Total wall time: 2min 8.000s, and total CPU time : 5min16.449s ########## END ITERATION NO. 5 ########## Mon Jun 27 01:08:59 2016 It. 5 -28650.64777289 3.53D-07 5.37D-04 1.99D-04 DIIS 4 5min16.449s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 01:08:59 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.57% 51.62% 0.01% 0.00% 4min42.547s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134171351272698 number of electrons from numerical integration = 146.0002971042582374 time spent in DFT integration = 13.58 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02454 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 5min 7.046s ########## END ITERATION NO. 6 ########## Mon Jun 27 01:09:25 2016 It. 6 -28650.64777289 5.34D-09 -4.87D-05 6.27D-05 DIIS 5 5min 7.046s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 01:09:25 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.81% 51.74% 0.02% 0.00% 4min30.656s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134073741439806 number of electrons from numerical integration = 146.0002971047945266 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02454 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 4min55.357s ########## END ITERATION NO. 7 ########## Mon Jun 27 01:09:50 2016 It. 7 -28650.64777289 7.79D-10 -3.00D-05 3.63D-06 DIIS 6 4min55.357s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 01:09:50 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.79% 51.72% 0.04% 0.00% 4min12.984s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134114350944401 number of electrons from numerical integration = 146.0002971049159157 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02454 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 4min38.790s ########## END ITERATION NO. 8 ########## Mon Jun 27 01:10:13 2016 It. 8 -28650.64777289 -2.07D-10 1.65D-06 1.85D-06 DIIS 7 4min38.790s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 01:10:13 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 39.11% 51.21% 0.06% 0.00% 4min 4.531s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134096423583969 number of electrons from numerical integration = 146.0002971048591007 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02454 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 4min28.634s ########## END ITERATION NO. 9 ########## Mon Jun 27 01:10:36 2016 It. 9 -28650.64777289 1.09D-10 -6.34D-07 9.99D-07 DIIS 8 4min28.634s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 01:10:36 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.61% 50.60% 0.06% 0.00% 3min58.984s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134095378881511 number of electrons from numerical integration = 146.0002971048588734 time spent in DFT integration = 13.66 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02454 E_HOMO...E_LUMO, symmetry 2: 265 -0.36719 266 -0.27249 >>> Total wall time: 4min16.000s, and total CPU time : 4min22.438s ########## END ITERATION NO. 10 ########## Mon Jun 27 01:10:58 2016 It. 10 -28650.64777289 7.28D-11 -4.01D-07 5.65D-07 DIIS 9 4min22.438s LL Mon Jun 27 ########## START ITERATION NO. 11 ########## Mon Jun 27 01:10:58 2016 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.41% 49.35% 0.09% 0.00% 3min49.781s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134097649959131 number of electrons from numerical integration = 146.0002971048697304 time spent in DFT integration = 13.72 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min14.404s ########## END ITERATION NO. 11 ########## Mon Jun 27 01:11:19 2016 It. 11 -28650.64777289 -2.91D-11 1.41D-07 4.85D-08 DIIS 9 4min14.404s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64727765 2.87D+04 0.00D+00 3.83D-03 5min59.559s LL Mon Jun 27 It. 2 -28650.64777262 4.95D-04 -3.95D-04 1.25D-03 5min54.581s LL Mon Jun 27 It. 3 -28650.64776526 -7.35D-06 3.56D-03 7.22D-03 DIIS 2 5min22.408s LL Mon Jun 27 It. 4 -28650.64777254 7.27D-06 -3.58D-03 1.47D-03 DIIS 3 5min24.230s LL Mon Jun 27 It. 5 -28650.64777289 3.53D-07 5.37D-04 1.99D-04 DIIS 4 5min16.449s LL Mon Jun 27 It. 6 -28650.64777289 5.34D-09 -4.87D-05 6.27D-05 DIIS 5 5min 7.046s LL Mon Jun 27 It. 7 -28650.64777289 7.79D-10 -3.00D-05 3.63D-06 DIIS 6 4min55.357s LL Mon Jun 27 It. 8 -28650.64777289 -2.07D-10 1.65D-06 1.85D-06 DIIS 7 4min38.790s LL Mon Jun 27 It. 9 -28650.64777289 1.09D-10 -6.34D-07 9.99D-07 DIIS 8 4min28.634s LL Mon Jun 27 It. 10 -28650.64777289 7.28D-11 -4.01D-07 5.65D-07 DIIS 9 4min22.438s LL Mon Jun 27 It. 11 -28650.64777289 -2.91D-11 1.41D-07 4.85D-08 DIIS 9 4min14.404s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 11 iterations. * Average elapsed time per iteration: LL : 34.90909091s TOTAL ENERGY ------------ Electronic energy : -30164.054586204802 Other contributions to the total energy Nuclear repulsion energy : 1513.406813311122 Sum of all contributions to the energy Total energy : -28650.647772893681 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.304065024 ( 2) -792.603286913 ( 2) -200.333839390 ( 2) -134.958733974 ( 2) -134.958732379 ( 2) -128.449236323 ( 2) -128.448222392 ( 2) -128.448220358 ( 2) -51.216538539 ( 2) -27.796217944 ( 2) -27.796214181 ( 2) -26.259486241 ( 2) -26.256622191 ( 2) -26.256617646 ( 2) -24.343541000 ( 2) -24.343536222 ( 2) -24.343428745 ( 2) -11.542741195 ( 2) -3.999890410 ( 2) -3.999887193 ( 2) -3.704164014 ( 2) -3.702836755 ( 2) -3.702832297 ( 2) -1.883261632 ( 2) -1.119611087 ( 2) -1.119511070 ( 2) -1.104401806 ( 2) -0.475633712 ( 2) -0.475538793 ( 2) -0.453941043 ( 2) -0.453886772 ( 2) -0.451512928 ( 2) -0.434473378 ( 2) -0.396866289 ( 2) -0.395820484 ( 2) -0.395782641 ( 2) * Virtual eigenvalues, f = 0.0000 -0.024537362 ( 2) -0.024515189 ( 2) -0.021694076 ( 2) -0.006450764 ( 2) 0.119280721 ( 2) 0.119287747 ( 2) 0.127895318 ( 2) 0.129558957 ( 2) 0.129570744 ( 2) 0.131537329 ( 2) 0.257389841 ( 2) 0.257535527 ( 2) 0.470487153 ( 2) 0.576006396 ( 2) 0.576009025 ( 2) 0.602377519 ( 2) 0.602700483 ( 2) 0.602710663 ( 2) 0.655667593 ( 2) 0.655696762 ( 2) 0.658464331 ( 2) 0.802211055 ( 2) 0.802217123 ( 2) 0.815236412 ( 2) 0.823579851 ( 2) 0.823620559 ( 2) 0.837424095 ( 2) 0.967877302 ( 2) 0.967912078 ( 2) 0.981763741 ( 2) 1.024898362 ( 2) 1.025046145 ( 2) 1.025106570 ( 2) 1.246795628 ( 2) 1.246918156 ( 2) 1.313599397 ( 2) 1.650157528 ( 2) 1.793396758 ( 2) 1.793667659 ( 2) 2.827908636 ( 2) 2.827920869 ( 2) 2.830449811 ( 2) 2.924136540 ( 2) 2.925542092 ( 2) 2.925548067 ( 2) 2.972601619 ( 2) 3.176501496 ( 2) 3.176571502 ( 2) 3.288601030 ( 2) 3.288630799 ( 2) 3.298384788 ( 2) 3.299090095 ( 2) 3.299125861 ( 2) 3.307007593 ( 2) 3.307210760 ( 2) 3.307216840 ( 2) 3.352472692 ( 2) 3.414736612 ( 2) 3.414906247 ( 2) 3.452402356 ( 2) 3.452456068 ( 2) 3.452457582 ( 2) 3.558205292 ( 2) 3.653302976 ( 2) 3.653338232 ( 2) 3.655765801 ( 2) 3.719348910 ( 2) 3.719367974 ( 2) 3.779171864 ( 2) 3.821618352 ( 2) 3.903950425 ( 2) 3.904457636 ( 2) 4.089972977 ( 2) 4.090148667 ( 2) 4.090333536 ( 2) 4.651256108 ( 2) 4.651959523 ( 2) 5.851555502 ( 2) 5.851790443 ( 2) 6.147337565 ( 2) 7.830766498 ( 2) 10.824555969 ( 2) 10.824568531 ( 2) 10.830894471 ( 2) 10.910071912 ( 2) 10.916019671 ( 2) 10.916025789 ( 2) 11.048205993 ( 2) 11.327836127 ( 2) 11.328043844 ( 2) 12.940101265 ( 2) 12.940140890 ( 2) 13.353404144 ( 2) 13.569622156 ( 2) 13.569733016 ( 2) 27.025151722 ( 2) 27.025324899 ( 2) 27.295446640 ( 2) 36.882037055 ( 2) 38.850850369 ( 2) 38.850887976 ( 2) 40.108741640 ( 2) 40.252383595 ( 2) 40.252446961 ( 2) 41.337474067 ( 2) 41.337499801 ( 2) 41.370302111 ( 2) 41.385704001 ( 2) 41.420961841 ( 2) 41.420972711 ( 2) 41.524426339 ( 2) 41.729039821 ( 2) 41.729164609 ( 2) 105.314613664 ( 2) 105.314635672 ( 2) 108.582058405 ( 2) 108.583257369 ( 2) 108.583285471 ( 2) 109.000854655 ( 2) 109.001066525 ( 2) 109.119581783 ( 2) 141.199911162 ( 2) 190.762651120 ( 2) 190.771029972 ( 2) 190.771055258 ( 2) 191.266244741 ( 2) 191.297146525 ( 2) 191.297180459 ( 2) 191.356722970 ( 2) 191.459420506 ( 2) 191.459469654 ( 2) 263.919740582 ( 2) 263.919762518 ( 2) 271.776851644 ( 2) 271.858819885 ( 2) 271.858847714 ( 2) 395.493258604 ( 2) 395.493368539 ( 2) 395.690855008 ( 2) 451.055624817 ( 2) 624.934989836 ( 2) 624.935006341 ( 2) 643.842344861 ( 2) 643.905943770 ( 2) 643.905964374 ( 2) 1245.165247396 ( 2) 1429.703230574 ( 4) 1442.372638638 ( 4) 1442.537961285 ( 2) 1477.138388730 ( 2) 1477.186882353 ( 4) 3053.241491072 ( 2) 3214.897595337 ( 4) 3339.930695624 ( 2) 3339.965001285 ( 4) 5588.569886379 ( 4) 5588.689048948 ( 2) 6722.623474555 ( 2) 7187.974735243 ( 4) 7531.157398001 ( 2) 7531.178927368 ( 4) 13398.537987296 ( 2) 16236.816799777 ( 4) 17223.633218921 ( 6) 23503.364911660 ( 4) 23503.420801913 ( 2) 24635.923626812 ( 2) 39128.980115840 ( 4) 42422.072811197 ( 6) 42755.381378402 ( 2) 71494.862393412 ( 2) 117124.995989432 ( 2) 190541.631167298 ( 2) 311475.445981263 ( 2) 518823.461740865 ( 2) 898377.950981371 ( 2) 1699492.859947105 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.465970596 ( 2) -625.091651056 ( 4) -187.489853505 ( 2) -155.372187800 ( 2) -155.372185557 ( 2) -45.421227349 ( 2) -37.046884843 ( 2) -37.046881017 ( 2) -24.343539582 ( 4) -24.343429739 ( 2) -14.103020416 ( 2) -14.100292249 ( 2) -14.100287676 ( 2) -13.706290223 ( 2) -13.703812875 ( 2) -13.703811653 ( 2) -13.702287804 ( 2) -9.292031481 ( 2) -7.305060448 ( 2) -7.305058932 ( 2) -1.274410416 ( 2) -1.157247020 ( 2) -1.157118461 ( 2) -1.045798163 ( 2) -0.833219180 ( 2) -0.833208872 ( 2) -0.442051371 ( 2) -0.440969900 ( 2) -0.440953190 ( 2) -0.424965150 ( 2) -0.424926649 ( 2) -0.424803494 ( 2) -0.404719753 ( 2) -0.367188042 ( 2) -0.367185743 ( 2) * Virtual eigenvalues, f = 0.0000 -0.272485682 ( 2) -0.241207434 ( 2) -0.241196230 ( 2) -0.234335063 ( 2) -0.192613755 ( 2) -0.192582846 ( 2) -0.188752533 ( 2) 0.016458853 ( 2) 0.018329180 ( 2) 0.018334099 ( 2) 0.143569503 ( 2) 0.150424566 ( 2) 0.150428215 ( 2) 0.159152441 ( 2) 0.179331460 ( 2) 0.179333564 ( 2) 0.179396378 ( 2) 0.199250442 ( 2) 0.208244385 ( 2) 0.208257888 ( 2) 0.380930309 ( 2) 0.437551029 ( 2) 0.437884964 ( 2) 0.437908435 ( 2) 0.459811233 ( 2) 0.481026339 ( 2) 0.481050389 ( 2) 0.648907143 ( 2) 0.657617333 ( 2) 0.657630607 ( 2) 0.772219207 ( 4) 0.772470414 ( 2) 0.806196759 ( 2) 0.810638957 ( 2) 0.810647563 ( 2) 0.914782397 ( 2) 0.920503674 ( 2) 0.923129509 ( 2) 0.923138303 ( 2) 0.961238677 ( 2) 0.991035927 ( 2) 0.991076619 ( 2) 1.200519297 ( 2) 1.285325073 ( 2) 1.285541559 ( 2) 1.473329956 ( 2) 1.564863566 ( 2) 1.564915082 ( 2) 2.767040898 ( 2) 2.767169069 ( 2) 2.768810113 ( 2) 2.826419731 ( 2) 2.835950627 ( 2) 2.835974104 ( 2) 2.938571833 ( 2) 3.048015809 ( 2) 3.048037854 ( 2) 3.048436464 ( 2) 3.086214615 ( 2) 3.091140458 ( 2) 3.091187644 ( 2) 3.141388324 ( 2) 3.141483875 ( 2) 3.148409500 ( 2) 3.352372438 ( 2) 3.352457973 ( 2) 3.400531481 ( 2) 3.400639921 ( 2) 3.400760373 ( 2) 3.438952054 ( 2) 3.649127986 ( 2) 3.649354471 ( 2) 3.649708627 ( 2) 3.679651223 ( 2) 3.680610950 ( 2) 3.680633548 ( 2) 3.930411327 ( 2) 4.013070120 ( 2) 4.013173349 ( 2) 5.930231781 ( 2) 5.946775943 ( 2) 5.946895025 ( 2) 6.016845834 ( 2) 7.280012869 ( 2) 7.280209906 ( 2) 10.321805654 ( 2) 10.357646113 ( 2) 10.357681663 ( 2) 10.464585360 ( 2) 10.490026358 ( 2) 10.490082034 ( 2) 10.503793400 ( 2) 10.923269223 ( 2) 10.923283331 ( 2) 10.930225894 ( 2) 10.931963863 ( 2) 10.933803622 ( 2) 10.933854100 ( 2) 11.159010130 ( 2) 11.159169926 ( 2) 11.160031102 ( 2) 25.121610235 ( 2) 27.137444351 ( 2) 27.137466561 ( 2) 27.137620292 ( 2) 30.163036220 ( 2) 30.163239339 ( 2) 32.873698381 ( 2) 32.917828706 ( 2) 32.917834738 ( 2) 33.277065363 ( 2) 33.310510556 ( 2) 33.310522086 ( 2) 33.343913441 ( 2) 41.388489917 ( 2) 41.388493128 ( 2) 41.401817061 ( 2) 41.433870208 ( 2) 41.433907436 ( 2) 41.441647946 ( 2) 41.563766060 ( 2) 41.585083398 ( 2) 41.585119362 ( 2) 89.370802009 ( 2) 92.508934658 ( 2) 92.539843213 ( 4) 93.593448310 ( 2) 93.615656482 ( 2) 93.615663501 ( 2) 93.642023931 ( 2) 104.840690973 ( 2) 104.840866352 ( 2) 108.989661217 ( 2) 108.989666237 ( 2) 108.989812511 ( 2) 190.763330474 ( 2) 190.763349773 ( 2) 190.804762672 ( 2) 191.310024964 ( 2) 191.310073769 ( 2) 191.316730983 ( 2) 191.354106642 ( 2) 191.402248811 ( 2) 191.402254166 ( 2) 246.072590681 ( 2) 246.094242280 ( 4) 249.257662699 ( 2) 249.272934189 ( 2) 249.272939747 ( 2) 249.290324035 ( 2) 274.013579784 ( 2) 316.381759165 ( 2) 316.381905181 ( 2) 395.580260739 ( 4) 395.580400681 ( 2) 662.992571775 ( 2) 663.006422329 ( 4) 673.916484768 ( 2) 673.926157374 ( 2) 673.926160992 ( 2) 673.937384107 ( 2) 757.133634756 ( 2) 865.153735800 ( 2) 865.153852471 ( 2) 1442.445782943 ( 6) 1918.683771370 ( 2) 1986.748282118 ( 2) 1986.755312565 ( 4) 2039.940750636 ( 2) 2039.945575306 ( 4) 2039.951350413 ( 2) 2179.346853893 ( 4) 4483.638259380 ( 2) 5089.178980215 ( 4) 5588.622828506 ( 6) 9730.003724160 ( 2) 11078.306881103 ( 4) 19819.342685487 ( 2) 22669.822758027 ( 4) 23503.389744480 ( 6) 38524.178324156 ( 2) 44278.218489117 ( 4) 72926.082697064 ( 2) 84203.494551089 ( 4) 137309.793863294 ( 2) 159111.186773025 ( 4) 262869.945721868 ( 2) 304712.310556687 ( 4) 526740.171637687 ( 2) 604653.470061711 ( 4) 1158295.995649108 ( 2) 1289864.181088289 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27248568 au (symmetry E1u) - E(HOMO) : -0.36718574 au (symmetry E1u) ------------------------------------------ gap : 0.09470006 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8168540963882016 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8168525343372459 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8161448269969171 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.593739873860 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8168540964 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8168540964 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8168525343 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8168525343 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8161448270 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8161448270 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0197921952 0.0000000000 0.0000000000 F -2.0197921952 0.0000000000 0.0000000000 F 0.0000000000 2.0197913686 0.0000000000 F 0.0000000000 -2.0197913686 0.0000000000 F 0.0000000000 0.0000000000 2.0194168660 F 0.0000000000 0.0000000000 -2.0194168660 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019792 0.000000 F 2 2.019792 4.039584 0.000000 F 1 2.019791 2.856417 2.856417 0.000000 F 2 2.019791 2.856417 2.856417 4.039583 0.000000 F 1 2.019417 2.856152 2.856152 2.856152 2.856152 0.000000 F 2 2.019417 2.856152 2.856152 2.856152 2.856152 4.038834 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019792 bond distance: F 2 U 2.019792 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 bond distance: F 1 U 2.019417 bond distance: F 2 U 2.019417 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.593739873860 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.593739873860 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8168540964 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8168540964 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8168525343 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8168525343 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8161448270 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8161448270 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0197921952 0.0000000000 0.0000000000 F -2.0197921952 0.0000000000 0.0000000000 F 0.0000000000 2.0197913686 0.0000000000 F 0.0000000000 -2.0197913686 0.0000000000 F 0.0000000000 0.0000000000 2.0194168660 F 0.0000000000 0.0000000000 -2.0194168660 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019792 0.000000 F 2 2.019792 4.039584 0.000000 F 1 2.019791 2.856417 2.856417 0.000000 F 2 2.019791 2.856417 2.856417 4.039583 0.000000 F 1 2.019417 2.856152 2.856152 2.856152 2.856152 0.000000 F 2 2.019417 2.856152 2.856152 2.856152 2.856152 4.038834 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019792 bond distance: F 2 U 2.019792 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 bond distance: F 1 U 2.019417 bond distance: F 2 U 2.019417 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.593739873860 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.23 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 29.39 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 40.25 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Mon Jun 27 01:11:26 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477728937098 * Heading : atomic start for UF6 Mon Jun 27 01:10:58 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min28.844s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140660059446418 number of electrons from numerical integration = 146.0007625863997873 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39568 37 -0.02435 E_HOMO...E_LUMO, symmetry 2: 265 -0.36702 266 -0.27233 It. 1 -28650.64826873 2.87D+04 0.00D+00 4.71D-03 5min59.161s LL Mon Jun 27 ########## START ITERATION NO. 2 ########## Mon Jun 27 01:11:57 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.71% 39.52% 0.01% 0.00% 5min27.922s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140685315686824 number of electrons from numerical integration = 146.0002984375157098 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39569 37 -0.02436 E_HOMO...E_LUMO, symmetry 2: 265 -0.36707 266 -0.27215 >>> Total wall time: 0.00000000s, and total CPU time : 5min55.309s ########## END ITERATION NO. 2 ########## Mon Jun 27 01:12:27 2016 It. 2 -28650.64777213 -4.97D-04 -7.16D-04 1.93D-03 5min55.309s LL Mon Jun 27 ########## START ITERATION NO. 3 ########## Mon Jun 27 01:12:27 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.63% 47.72% 0.01% 0.00% 4min58.953s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0134683278569128 number of electrons from numerical integration = 146.0002985440278280 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39575 37 -0.02446 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27249 >>> Total wall time: 0.00000000s, and total CPU time : 5min25.662s ########## END ITERATION NO. 3 ########## Mon Jun 27 01:12:54 2016 It. 3 -28650.64775998 -1.21D-05 -3.53D-03 9.04D-03 DIIS 2 5min25.662s LL Mon Jun 27 ########## START ITERATION NO. 4 ########## Mon Jun 27 01:12:54 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.62% 48.14% 0.01% 0.00% 4min58.656s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0142205827803537 number of electrons from numerical integration = 146.0002984459093227 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 2min 8.000s, and total CPU time : 5min23.763s ########## END ITERATION NO. 4 ########## Mon Jun 27 01:13:22 2016 It. 4 -28650.64777170 1.17D-05 4.22D-03 2.75D-03 DIIS 3 5min23.763s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 01:13:22 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.91% 49.48% 0.01% 0.00% 4min53.266s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0139926738313534 number of electrons from numerical integration = 146.0002984728272963 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 0.00000000s, and total CPU time : 5min19.350s ########## END ITERATION NO. 5 ########## Mon Jun 27 01:13:49 2016 It. 5 -28650.64777284 1.14D-06 -1.24D-03 3.68D-04 DIIS 4 5min19.350s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 01:13:49 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.07% 50.92% 0.01% 0.00% 4min44.875s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140034459684557 number of electrons from numerical integration = 146.0002984674638924 time spent in DFT integration = 13.56 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 0.00000000s, and total CPU time : 5min10.916s ########## END ITERATION NO. 6 ########## Mon Jun 27 01:14:15 2016 It. 6 -28650.64777286 2.32D-08 9.49D-05 7.98D-05 DIIS 5 5min10.916s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 01:14:15 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.22% 51.80% 0.02% 0.00% 4min33.062s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140121218179274 number of electrons from numerical integration = 146.0002984668071804 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 0.00000000s, and total CPU time : 4min59.516s ########## END ITERATION NO. 7 ########## Mon Jun 27 01:14:40 2016 It. 7 -28650.64777286 1.04D-09 2.93D-05 3.58D-06 DIIS 6 4min59.516s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 01:14:40 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 36.66% 51.77% 0.03% 0.00% 4min13.438s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140082508100932 number of electrons from numerical integration = 146.0002984667226826 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 0.00000000s, and total CPU time : 4min38.250s ########## END ITERATION NO. 8 ########## Mon Jun 27 01:15:03 2016 It. 8 -28650.64777286 1.20D-10 -2.02D-06 1.71D-06 DIIS 7 4min38.250s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 01:15:03 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 40.16% 50.72% 0.06% 0.00% 4min 1.234s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140104154476148 number of electrons from numerical integration = 146.0002984667810324 time spent in DFT integration = 13.69 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39578 37 -0.02442 E_HOMO...E_LUMO, symmetry 2: 265 -0.36713 266 -0.27239 >>> Total wall time: 2min 8.000s, and total CPU time : 4min25.286s ########## END ITERATION NO. 9 ########## Mon Jun 27 01:15:26 2016 It. 9 -28650.64777286 -1.56D-10 4.89D-07 6.84D-07 DIIS 8 4min25.286s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 01:15:26 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 43.50% 49.25% 0.09% 0.00% 3min49.672s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0140100293427849 number of electrons from numerical integration = 146.0002984667581813 time spent in DFT integration = 13.64 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min14.935s ########## END ITERATION NO. 10 ########## Mon Jun 27 01:15:47 2016 It. 10 -28650.64777286 -2.36D-10 2.12D-07 9.39D-08 DIIS 8 4min14.935s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64826873 2.87D+04 0.00D+00 4.71D-03 5min59.161s LL Mon Jun 27 It. 2 -28650.64777213 -4.97D-04 -7.16D-04 1.93D-03 5min55.309s LL Mon Jun 27 It. 3 -28650.64775998 -1.21D-05 -3.53D-03 9.04D-03 DIIS 2 5min25.662s LL Mon Jun 27 It. 4 -28650.64777170 1.17D-05 4.22D-03 2.75D-03 DIIS 3 5min23.763s LL Mon Jun 27 It. 5 -28650.64777284 1.14D-06 -1.24D-03 3.68D-04 DIIS 4 5min19.350s LL Mon Jun 27 It. 6 -28650.64777286 2.32D-08 9.49D-05 7.98D-05 DIIS 5 5min10.916s LL Mon Jun 27 It. 7 -28650.64777286 1.04D-09 2.93D-05 3.58D-06 DIIS 6 4min59.516s LL Mon Jun 27 It. 8 -28650.64777286 1.20D-10 -2.02D-06 1.71D-06 DIIS 7 4min38.250s LL Mon Jun 27 It. 9 -28650.64777286 -1.56D-10 4.89D-07 6.84D-07 DIIS 8 4min25.286s LL Mon Jun 27 It. 10 -28650.64777286 -2.36D-10 2.12D-07 9.39D-08 DIIS 8 4min14.935s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30164.241512737459 Other contributions to the total energy Nuclear repulsion energy : 1513.593739873860 Sum of all contributions to the energy Total energy : -28650.647772863598 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.303948156 ( 2) -792.603172449 ( 2) -200.333728061 ( 2) -134.958622383 ( 2) -134.958620780 ( 2) -128.449125020 ( 2) -128.448110822 ( 2) -128.448108778 ( 2) -51.216428539 ( 2) -27.796108210 ( 2) -27.796104428 ( 2) -26.259377163 ( 2) -26.256512259 ( 2) -26.256507691 ( 2) -24.343563676 ( 2) -24.343455604 ( 2) -24.343451024 ( 2) -11.542634961 ( 2) -3.999787107 ( 2) -3.999783874 ( 2) -3.704060312 ( 2) -3.702734473 ( 2) -3.702729990 ( 2) -1.883191714 ( 2) -1.119636695 ( 2) -1.119535733 ( 2) -1.104401306 ( 2) -0.475654076 ( 2) -0.475558592 ( 2) -0.453974801 ( 2) -0.453921273 ( 2) -0.451546504 ( 2) -0.434457527 ( 2) -0.396868558 ( 2) -0.395823418 ( 2) -0.395784271 ( 2) * Virtual eigenvalues, f = 0.0000 -0.024421488 ( 2) -0.024399184 ( 2) -0.021673107 ( 2) -0.006336067 ( 2) 0.119309272 ( 2) 0.119316128 ( 2) 0.127929527 ( 2) 0.129558527 ( 2) 0.129570292 ( 2) 0.131537021 ( 2) 0.257601273 ( 2) 0.257747708 ( 2) 0.470489095 ( 2) 0.576033017 ( 2) 0.576035656 ( 2) 0.602397481 ( 2) 0.602720128 ( 2) 0.602730713 ( 2) 0.655649404 ( 2) 0.655678391 ( 2) 0.658444563 ( 2) 0.802220074 ( 2) 0.802226071 ( 2) 0.815254428 ( 2) 0.823543137 ( 2) 0.823584278 ( 2) 0.837306799 ( 2) 0.967987730 ( 2) 0.968022685 ( 2) 0.981879887 ( 2) 1.025073702 ( 2) 1.025233521 ( 2) 1.025277605 ( 2) 1.246935786 ( 2) 1.247058719 ( 2) 1.313742953 ( 2) 1.650435784 ( 2) 1.793714396 ( 2) 1.793986059 ( 2) 2.827946387 ( 2) 2.827958599 ( 2) 2.830490086 ( 2) 2.924213216 ( 2) 2.925618780 ( 2) 2.925624731 ( 2) 2.972574852 ( 2) 3.176620233 ( 2) 3.176689963 ( 2) 3.288689707 ( 2) 3.288719973 ( 2) 3.298439736 ( 2) 3.299149488 ( 2) 3.299184026 ( 2) 3.307121897 ( 2) 3.307325093 ( 2) 3.307331051 ( 2) 3.352460387 ( 2) 3.414567823 ( 2) 3.414738917 ( 2) 3.452483547 ( 2) 3.452539200 ( 2) 3.452540672 ( 2) 3.558575505 ( 2) 3.653498477 ( 2) 3.653533639 ( 2) 3.655910010 ( 2) 3.719411395 ( 2) 3.719430875 ( 2) 3.778937019 ( 2) 3.821723965 ( 2) 3.903719564 ( 2) 3.904221381 ( 2) 4.090330475 ( 2) 4.090586078 ( 2) 4.090679512 ( 2) 4.652083410 ( 2) 4.652789408 ( 2) 5.851866564 ( 2) 5.852102704 ( 2) 6.147501130 ( 2) 7.831535815 ( 2) 10.824610248 ( 2) 10.824622822 ( 2) 10.830949177 ( 2) 10.910162424 ( 2) 10.916110223 ( 2) 10.916116338 ( 2) 11.048238592 ( 2) 11.328134337 ( 2) 11.328342692 ( 2) 12.940259143 ( 2) 12.940299018 ( 2) 13.353543702 ( 2) 13.569838570 ( 2) 13.569950252 ( 2) 27.025408520 ( 2) 27.025582586 ( 2) 27.295673359 ( 2) 36.882659715 ( 2) 38.851002360 ( 2) 38.851040253 ( 2) 40.108873357 ( 2) 40.252555478 ( 2) 40.252619371 ( 2) 41.337523567 ( 2) 41.337549412 ( 2) 41.370350900 ( 2) 41.385780692 ( 2) 41.421039208 ( 2) 41.421050127 ( 2) 41.524454954 ( 2) 41.729255402 ( 2) 41.729380406 ( 2) 105.314749160 ( 2) 105.314771378 ( 2) 108.582190287 ( 2) 108.583334057 ( 2) 108.583362003 ( 2) 109.001158141 ( 2) 109.001370702 ( 2) 109.119796137 ( 2) 141.200464876 ( 2) 190.762702702 ( 2) 190.771092930 ( 2) 190.771118156 ( 2) 191.266279528 ( 2) 191.297201864 ( 2) 191.297235895 ( 2) 191.356758992 ( 2) 191.459559587 ( 2) 191.459608841 ( 2) 263.919875956 ( 2) 263.919898077 ( 2) 271.776980180 ( 2) 271.858958772 ( 2) 271.858986854 ( 2) 395.493454817 ( 2) 395.493565326 ( 2) 395.691046449 ( 2) 451.056122706 ( 2) 624.935120723 ( 2) 624.935137370 ( 2) 643.842470810 ( 2) 643.906077071 ( 2) 643.906097867 ( 2) 1245.165689791 ( 2) 1429.703357415 ( 4) 1442.372804883 ( 4) 1442.538125286 ( 2) 1477.138512760 ( 2) 1477.187011956 ( 4) 3053.241874744 ( 2) 3214.897720105 ( 4) 3339.930817969 ( 2) 3339.965127192 ( 4) 5588.570009259 ( 4) 5588.689170683 ( 2) 6722.623796745 ( 2) 7187.974857332 ( 4) 7531.157518538 ( 2) 7531.179050113 ( 4) 13398.538252687 ( 2) 16236.816919507 ( 4) 17223.633337828 ( 6) 23503.364975860 ( 4) 23503.420865613 ( 2) 24635.923846023 ( 2) 39128.980234114 ( 4) 42422.072929180 ( 6) 42755.381563444 ( 2) 71494.862554702 ( 2) 117124.996134833 ( 2) 190541.631302282 ( 2) 311475.446109581 ( 2) 518823.461864942 ( 2) 898377.951102681 ( 2) 1699492.860066525 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.465855650 ( 2) -625.091536576 ( 4) -187.489741981 ( 2) -155.372076591 ( 2) -155.372074337 ( 2) -45.421117331 ( 2) -37.046775105 ( 2) -37.046771259 ( 2) -24.343564453 ( 2) -24.343454371 ( 4) -14.102911457 ( 2) -14.100182499 ( 2) -14.100177904 ( 2) -13.706181410 ( 2) -13.703703367 ( 2) -13.703702129 ( 2) -13.702177819 ( 2) -9.291925567 ( 2) -7.304955520 ( 2) -7.304953996 ( 2) -1.274419863 ( 2) -1.157299039 ( 2) -1.157169970 ( 2) -1.045728398 ( 2) -0.833134366 ( 2) -0.833124026 ( 2) -0.442068366 ( 2) -0.440989269 ( 2) -0.440972707 ( 2) -0.424974433 ( 2) -0.424953991 ( 2) -0.424818728 ( 2) -0.404700538 ( 2) -0.367132374 ( 2) -0.367130071 ( 2) * Virtual eigenvalues, f = 0.0000 -0.272393246 ( 2) -0.241101249 ( 2) -0.241089988 ( 2) -0.234235712 ( 2) -0.192480352 ( 2) -0.192449458 ( 2) -0.188627006 ( 2) 0.016465683 ( 2) 0.018334701 ( 2) 0.018339628 ( 2) 0.143598046 ( 2) 0.150442659 ( 2) 0.150446311 ( 2) 0.159163766 ( 2) 0.179336245 ( 2) 0.179338284 ( 2) 0.179401129 ( 2) 0.199258585 ( 2) 0.208251449 ( 2) 0.208265003 ( 2) 0.380940875 ( 2) 0.437593962 ( 2) 0.437928336 ( 2) 0.437950569 ( 2) 0.459861927 ( 2) 0.481070642 ( 2) 0.481094781 ( 2) 0.648916516 ( 2) 0.657626707 ( 2) 0.657640083 ( 2) 0.772244080 ( 4) 0.772494820 ( 2) 0.806235480 ( 2) 0.810671760 ( 2) 0.810680380 ( 2) 0.914803911 ( 2) 0.920563235 ( 2) 0.923189349 ( 2) 0.923198220 ( 2) 0.961269759 ( 2) 0.991048692 ( 2) 0.991089606 ( 2) 1.200895808 ( 2) 1.285630392 ( 2) 1.285848354 ( 2) 1.473315105 ( 2) 1.564965356 ( 2) 1.565017495 ( 2) 2.767062301 ( 2) 2.767210138 ( 2) 2.768831609 ( 2) 2.826592302 ( 2) 2.836124445 ( 2) 2.836147748 ( 2) 2.938621669 ( 2) 3.048056209 ( 2) 3.048077974 ( 2) 3.048476224 ( 2) 3.086204689 ( 2) 3.091136577 ( 2) 3.091183305 ( 2) 3.141537347 ( 2) 3.141631576 ( 2) 3.148542370 ( 2) 3.352359880 ( 2) 3.352445784 ( 2) 3.400502173 ( 2) 3.400664518 ( 2) 3.400723800 ( 2) 3.439020884 ( 2) 3.649419290 ( 2) 3.649552095 ( 2) 3.650012113 ( 2) 3.679764556 ( 2) 3.680724303 ( 2) 3.680747798 ( 2) 3.930668092 ( 2) 4.013301772 ( 2) 4.013406641 ( 2) 5.930235276 ( 2) 5.946775495 ( 2) 5.946894253 ( 2) 6.017106099 ( 2) 7.280312739 ( 2) 7.280510106 ( 2) 10.321907632 ( 2) 10.357719693 ( 2) 10.357755283 ( 2) 10.464688609 ( 2) 10.490101658 ( 2) 10.490157487 ( 2) 10.503839761 ( 2) 10.923329694 ( 2) 10.923344183 ( 2) 10.930278738 ( 2) 10.932018683 ( 2) 10.933862811 ( 2) 10.933913106 ( 2) 11.159260296 ( 2) 11.159394557 ( 2) 11.160287820 ( 2) 25.121920993 ( 2) 27.137404142 ( 2) 27.137556337 ( 2) 27.137582090 ( 2) 30.163347051 ( 2) 30.163550826 ( 2) 32.873806668 ( 2) 32.917930808 ( 2) 32.917936831 ( 2) 33.277173569 ( 2) 33.310614608 ( 2) 33.310626111 ( 2) 33.344012170 ( 2) 41.388563632 ( 2) 41.388567045 ( 2) 41.401879379 ( 2) 41.433934065 ( 2) 41.433971552 ( 2) 41.441705036 ( 2) 41.563916660 ( 2) 41.585214950 ( 2) 41.585251110 ( 2) 89.371091283 ( 2) 92.509045351 ( 2) 92.539952046 ( 4) 93.593558721 ( 2) 93.615766501 ( 2) 93.615773516 ( 2) 93.642130115 ( 2) 104.840975332 ( 2) 104.841151299 ( 2) 108.989623573 ( 2) 108.989770388 ( 2) 108.989775582 ( 2) 190.763397817 ( 2) 190.763417214 ( 2) 190.804816297 ( 2) 191.310074971 ( 2) 191.310124235 ( 2) 191.316776507 ( 2) 191.354208819 ( 2) 191.402332420 ( 2) 191.402337817 ( 2) 246.072702450 ( 2) 246.094352292 ( 4) 249.257774204 ( 2) 249.273045318 ( 2) 249.273050876 ( 2) 249.290432666 ( 2) 274.013840197 ( 2) 316.382015697 ( 2) 316.382162212 ( 2) 395.580226248 ( 2) 395.580366471 ( 4) 662.992684731 ( 2) 663.006533964 ( 4) 673.916597553 ( 2) 673.926269816 ( 2) 673.926273450 ( 2) 673.937494714 ( 2) 757.133867734 ( 2) 865.153965337 ( 2) 865.154082408 ( 2) 1442.445751052 ( 6) 1918.683978589 ( 2) 1986.748396698 ( 2) 1986.755426327 ( 4) 2039.940865158 ( 2) 2039.945689547 ( 4) 2039.951463605 ( 2) 2179.347058252 ( 4) 4483.638442668 ( 2) 5089.179160915 ( 4) 5588.622799252 ( 6) 9730.003886039 ( 2) 11078.307040448 ( 4) 19819.342830161 ( 2) 22669.822900440 ( 4) 23503.389718662 ( 6) 38524.178456853 ( 2) 44278.218620131 ( 4) 72926.082822505 ( 2) 84203.494675481 ( 4) 137309.793984817 ( 2) 159111.186893986 ( 4) 262869.945841455 ( 2) 304712.310676015 ( 4) 526740.171756340 ( 2) 604653.470180272 ( 4) 1158295.995767211 ( 2) 1289864.181206327 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27239325 au (symmetry E1u) - E(HOMO) : -0.36713007 au (symmetry E1u) ------------------------------------------ gap : 0.09473683 au * INFO: E(LUMO) - E(HOMO) small or negative. Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .OPTIMIZE .WAVE FUNCTION #.ANALYZE *OPTIMIZE .NUMGRA **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C .DFT BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF .CLOSED SHELL 72 74 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 45 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y X 92.0 1 U 0.0000000000000000 0.0000000000000000 0.0000000000000000 * LARGE BASIS dyall.v2z 9.0 3 F 3.8168540963882016 0.0000000000000000 0.0000000000000000 * F 0.0000000000000000 3.8168525343372459 0.0000000000000000 * F 0.0000000000000000 0.0000000000000000 3.8168519337781035 * LARGE BASIS dyall.v2z ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * Geometry optimization * Wave function ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.500260822622 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8168540964 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8168540964 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8168525343 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8168525343 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8168519338 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8168519338 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0197921952 0.0000000000 0.0000000000 F -2.0197921952 0.0000000000 0.0000000000 F 0.0000000000 2.0197913686 0.0000000000 F 0.0000000000 -2.0197913686 0.0000000000 F 0.0000000000 0.0000000000 2.0197910508 F 0.0000000000 0.0000000000 -2.0197910508 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019792 0.000000 F 2 2.019792 4.039584 0.000000 F 1 2.019791 2.856417 2.856417 0.000000 F 2 2.019791 2.856417 2.856417 4.039583 0.000000 F 1 2.019791 2.856417 2.856417 2.856416 2.856416 0.000000 F 2 2.019791 2.856417 2.856417 2.856416 2.856416 4.039582 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019792 bond distance: F 2 U 2.019792 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.500260822622 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Kohn-Sham calculation using the xc functional: BP86 Weighted mixed functional: PZ81: 1.00000 P86c: 1.00000 Becke: 1.00000 Slater: 1.00000 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ===== Kohn-Sham calculation set-up ===== * DFT thresholds: - small density threshold = 0.10000E-13 * Spin density contribution in response calculations: - use the norm of the spin magnetization vector as a definition of the spin density (noncollinear definition) ===== Numerical integration grid ===== - radial quadrature according to R. Lindh, P.-Aa. Malmqvist, and L. Gagliardi precision of radial quadrature set to: 0.10000E-12 - angular quadrature using the Lebedev scheme, exact up to order L = 41 ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): DFT Wave function jobs in execution order (expanded): * Density functional calculation (Kohn-Sham method) =========================================================================== *SCF: Set-up for Kohn-Sham calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 45 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1513.500260822622 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.8168540964 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.8168540964 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.8168525343 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.8168525343 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.8168519338 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.8168519338 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 2.0197921952 0.0000000000 0.0000000000 F -2.0197921952 0.0000000000 0.0000000000 F 0.0000000000 2.0197913686 0.0000000000 F 0.0000000000 -2.0197913686 0.0000000000 F 0.0000000000 0.0000000000 2.0197910508 F 0.0000000000 0.0000000000 -2.0197910508 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019792 0.000000 F 2 2.019792 4.039584 0.000000 F 1 2.019791 2.856417 2.856417 0.000000 F 2 2.019791 2.856417 2.856417 4.039583 0.000000 F 1 2.019791 2.856417 2.856417 2.856416 2.856416 0.000000 F 2 2.019791 2.856417 2.856417 2.856416 2.856416 4.039582 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019792 bond distance: F 2 U 2.019792 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1513.500260822622 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.24 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 30.07 seconds Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 39.40 seconds ***************************************************************************** ************************* X2C Kohn-Sham calculation ************************* ***************************************************************************** ########## START ITERATION NO. 1 ########## Mon Jun 27 01:15:54 2016 * REACMO: Coefficients read from file DFCOEF - Total energy: -28650.6477728638347 * Heading : atomic start for UF6 Mon Jun 27 01:15:26 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.72% 39.52% 0.01% 0.00% 5min29.375s ******************************************************************************** ********************** Slater-Bragg atomic size estimates ********************** ******************************************************************************** Slater-Bragg relative atomic sizes ---------------------------------- Column 1 Column 2 Column 3 Column 4 Column 5 1 1.00000000 2.74000000 2.74000000 2.74000000 2.74000000 2 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 3 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 4 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 5 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 6 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 7 0.36496350 1.00000000 1.00000000 1.00000000 1.00000000 Column 6 Column 7 1 2.74000000 2.74000000 2 1.00000000 1.00000000 3 1.00000000 1.00000000 4 1.00000000 1.00000000 5 1.00000000 1.00000000 6 1.00000000 1.00000000 7 1.00000000 1.00000000 ==== End of matrix output ==== DFTGRD: ATSIZE not requested or no trial vectors found. Slater-Bragg radii will be used. Atom Deg Rmin Rmax Step size #rp #tp ============================================================= U 1 0.827E-08 0.272E+02 0.111E+00 177 5631 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 F 2 0.429E-06 0.905E+01 0.123E+00 120 8196 Number of grid points in quadrature: 30219 ( 24.9%) >>>> Time used in DFTGRD: 0.12 seconds DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0136818581978559 number of electrons from numerical integration = 146.0000656775951597 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39584 37 -0.02452 E_HOMO...E_LUMO, symmetry 2: 265 -0.36720 266 -0.27247 It. 1 -28650.64752525 2.87D+04 0.00D+00 2.36D-03 6min 0.221s LL Mon Jun 27 ########## START ITERATION NO. 2 ########## Mon Jun 27 01:16:25 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.72% 39.52% 0.01% 0.00% 5min28.438s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0136804469409526 number of electrons from numerical integration = 146.0002978070533857 time spent in DFT integration = 13.61 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39573 37 -0.02453 E_HOMO...E_LUMO, symmetry 2: 265 -0.36714 266 -0.27256 >>> Total wall time: 0.00000000s, and total CPU time : 5min55.477s ########## END ITERATION NO. 2 ########## Mon Jun 27 01:16:55 2016 It. 2 -28650.64777281 2.48D-04 3.58D-04 9.65D-04 5min55.477s LL Mon Jun 27 ########## START ITERATION NO. 3 ########## Mon Jun 27 01:16:55 2016 3 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.40% 48.48% 0.01% 0.00% 4min55.344s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0139847876542945 number of electrons from numerical integration = 146.0002977541070948 time spent in DFT integration = 13.55 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39579 37 -0.02445 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27239 >>> Total wall time: 0.00000000s, and total CPU time : 5min20.977s ########## END ITERATION NO. 3 ########## Mon Jun 27 01:17:22 2016 It. 3 -28650.64776974 -3.07D-06 1.78D-03 4.55D-03 DIIS 2 5min20.977s LL Mon Jun 27 ########## START ITERATION NO. 4 ########## Mon Jun 27 01:17:22 2016 4 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.45% 48.87% 0.01% 0.00% 4min55.328s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0136040423067243 number of electrons from numerical integration = 146.0002978029440897 time spent in DFT integration = 13.67 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02447 E_HOMO...E_LUMO, symmetry 2: 265 -0.36715 266 -0.27244 >>> Total wall time: 2min 8.000s, and total CPU time : 5min20.274s ########## END ITERATION NO. 4 ########## Mon Jun 27 01:17:49 2016 It. 4 -28650.64777270 2.96D-06 -2.12D-03 1.38D-03 DIIS 3 5min20.274s LL Mon Jun 27 ########## START ITERATION NO. 5 ########## Mon Jun 27 01:17:49 2016 5 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.70% 50.24% 0.01% 0.00% 4min50.078s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137182062334205 number of electrons from numerical integration = 146.0002977894598928 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02447 E_HOMO...E_LUMO, symmetry 2: 265 -0.36716 266 -0.27244 >>> Total wall time: 0.00000000s, and total CPU time : 5min16.819s ########## END ITERATION NO. 5 ########## Mon Jun 27 01:18:16 2016 It. 5 -28650.64777299 2.87D-07 6.23D-04 1.85D-04 DIIS 4 5min16.819s LL Mon Jun 27 ########## START ITERATION NO. 6 ########## Mon Jun 27 01:18:16 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.09% 51.45% 0.02% 0.00% 4min40.656s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137133624984926 number of electrons from numerical integration = 146.0002977921539014 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02447 E_HOMO...E_LUMO, symmetry 2: 265 -0.36716 266 -0.27244 >>> Total wall time: 0.00000000s, and total CPU time : 5min 7.003s ########## END ITERATION NO. 6 ########## Mon Jun 27 01:18:41 2016 It. 6 -28650.64777300 5.56D-09 -4.75D-05 4.07D-05 DIIS 5 5min 7.003s LL Mon Jun 27 ########## START ITERATION NO. 7 ########## Mon Jun 27 01:18:41 2016 7 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.53% 51.96% 0.03% 0.00% 4min28.516s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137086113811620 number of electrons from numerical integration = 146.0002977924760330 time spent in DFT integration = 13.64 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02447 E_HOMO...E_LUMO, symmetry 2: 265 -0.36716 266 -0.27244 >>> Total wall time: 0.00000000s, and total CPU time : 4min54.779s ########## END ITERATION NO. 7 ########## Mon Jun 27 01:19:06 2016 It. 7 -28650.64777300 4.26D-10 -1.50D-05 1.76D-06 DIIS 6 4min54.779s LL Mon Jun 27 ########## START ITERATION NO. 8 ########## Mon Jun 27 01:19:06 2016 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 38.32% 51.41% 0.04% 0.00% 4min 7.578s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137107401701542 number of electrons from numerical integration = 146.0002977925260552 time spent in DFT integration = 13.62 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02447 E_HOMO...E_LUMO, symmetry 2: 265 -0.36716 266 -0.27244 >>> Total wall time: 0.00000000s, and total CPU time : 4min31.338s ########## END ITERATION NO. 8 ########## Mon Jun 27 01:19:29 2016 It. 8 -28650.64777300 -8.73D-11 9.91D-07 9.14D-07 DIIS 7 4min31.338s LL Mon Jun 27 ########## START ITERATION NO. 9 ########## Mon Jun 27 01:19:29 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 42.30% 49.77% 0.08% 0.00% 3min54.094s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137095989646241 number of electrons from numerical integration = 146.0002977924944219 time spent in DFT integration = 13.59 seconds number of processors = 1 E_HOMO...E_LUMO, symmetry 1: 36 -0.39580 37 -0.02447 E_HOMO...E_LUMO, symmetry 2: 265 -0.36716 266 -0.27244 >>> Total wall time: 2min 8.000s, and total CPU time : 4min19.268s ########## END ITERATION NO. 9 ########## Mon Jun 27 01:19:51 2016 It. 9 -28650.64777300 -8.73D-11 -2.50D-07 3.48D-07 DIIS 8 4min19.268s LL Mon Jun 27 ########## START ITERATION NO. 10 ########## Mon Jun 27 01:19:51 2016 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 45.71% 48.05% 0.10% 0.00% 3min42.859s DFT integration number of grid points = 30219 DFT exchange-correlation energy: = -553.0137097690152359 number of electrons from numerical integration = 146.0002977925055632 time spent in DFT integration = 13.66 seconds number of processors = 1 >>> Total wall time: 0.00000000s, and total CPU time : 4min 6.710s ########## END ITERATION NO. 10 ########## Mon Jun 27 01:20:12 2016 It. 10 -28650.64777300 2.36D-10 -1.65D-07 4.66D-08 DIIS 8 4min 6.710s LL Mon Jun 27 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28650.64752525 2.87D+04 0.00D+00 2.36D-03 6min 0.221s LL Mon Jun 27 It. 2 -28650.64777281 2.48D-04 3.58D-04 9.65D-04 5min55.477s LL Mon Jun 27 It. 3 -28650.64776974 -3.07D-06 1.78D-03 4.55D-03 DIIS 2 5min20.977s LL Mon Jun 27 It. 4 -28650.64777270 2.96D-06 -2.12D-03 1.38D-03 DIIS 3 5min20.274s LL Mon Jun 27 It. 5 -28650.64777299 2.87D-07 6.23D-04 1.85D-04 DIIS 4 5min16.819s LL Mon Jun 27 It. 6 -28650.64777300 5.56D-09 -4.75D-05 4.07D-05 DIIS 5 5min 7.003s LL Mon Jun 27 It. 7 -28650.64777300 4.26D-10 -1.50D-05 1.76D-06 DIIS 6 4min54.779s LL Mon Jun 27 It. 8 -28650.64777300 -8.73D-11 9.91D-07 9.14D-07 DIIS 7 4min31.338s LL Mon Jun 27 It. 9 -28650.64777300 -8.73D-11 -2.50D-07 3.48D-07 DIIS 8 4min19.268s LL Mon Jun 27 It. 10 -28650.64777300 2.36D-10 -1.65D-07 4.66D-08 DIIS 8 4min 6.710s LL Mon Jun 27 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 10 iterations. * Average elapsed time per iteration: LL : 25.60000000s TOTAL ENERGY ------------ Electronic energy : -30164.148033820307 Other contributions to the total energy Nuclear repulsion energy : 1513.500260822622 Sum of all contributions to the energy Total energy : -28650.647772997687 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4240.304006649 ( 2) -792.603229740 ( 2) -200.333783786 ( 2) -134.958677442 ( 4) -128.449180732 ( 2) -128.448165651 ( 4) -51.216483597 ( 2) -27.796161253 ( 4) -26.259431759 ( 2) -26.256565010 ( 4) -24.343500711 ( 2) -24.343493800 ( 4) -11.542688130 ( 2) -3.999837197 ( 4) -3.704112209 ( 2) -3.702783431 ( 4) -1.883226690 ( 2) -1.119573652 ( 4) -1.104401803 ( 2) -0.475596382 ( 4) -0.453930709 ( 4) -0.451530198 ( 2) -0.434465529 ( 2) -0.396866849 ( 2) -0.395803110 ( 4) * Virtual eigenvalues, f = 0.0000 -0.024468351 ( 4) -0.021683587 ( 2) -0.006393450 ( 2) 0.119298507 ( 4) 0.127912389 ( 2) 0.129564630 ( 4) 0.131537141 ( 2) 0.257568332 ( 4) 0.470488113 ( 2) 0.576021021 ( 4) 0.602387680 ( 2) 0.602715409 ( 4) 0.655673081 ( 4) 0.658454296 ( 2) 0.802218611 ( 4) 0.815245408 ( 2) 0.823581962 ( 4) 0.837365376 ( 2) 0.967949937 ( 4) 0.981821798 ( 2) 1.024994309 ( 2) 1.025161632 ( 4) 1.246926925 ( 4) 1.313671095 ( 2) 1.650296641 ( 2) 1.793690922 ( 4) 2.827933607 ( 4) 2.830469910 ( 2) 2.924174898 ( 2) 2.925583410 ( 4) 2.972588306 ( 2) 3.176595847 ( 4) 3.288660222 ( 4) 3.298412942 ( 2) 3.299136923 ( 4) 3.307064789 ( 2) 3.307270822 ( 4) 3.352466554 ( 2) 3.414737348 ( 4) 3.452442964 ( 2) 3.452498358 ( 4) 3.558390274 ( 2) 3.653418483 ( 4) 3.655837930 ( 2) 3.719389751 ( 4) 3.779057055 ( 2) 3.821671098 ( 2) 3.904084639 ( 2) 3.904086017 ( 2) 4.090197745 ( 2) 4.090413684 ( 4) 4.652021168 ( 2) 4.652023094 ( 2) 5.851828412 ( 4) 6.147419311 ( 2) 7.831150818 ( 2) 10.824589367 ( 4) 10.830921803 ( 2) 10.910117179 ( 2) 10.916068002 ( 4) 11.048222321 ( 2) 11.328089002 ( 4) 12.940199954 ( 4) 13.353473869 ( 2) 13.569785704 ( 4) 27.025366644 ( 4) 27.295559965 ( 2) 36.882347980 ( 2) 38.850945098 ( 4) 40.108807437 ( 2) 40.252501139 ( 4) 41.337511678 ( 4) 41.370326508 ( 2) 41.385742351 ( 2) 41.421005958 ( 4) 41.524440690 ( 2) 41.729209956 ( 4) 105.314692348 ( 4) 108.582124305 ( 2) 108.583309553 ( 4) 109.001112238 ( 4) 109.119688845 ( 2) 141.200187636 ( 2) 190.762677022 ( 2) 190.771074001 ( 4) 191.266262167 ( 2) 191.297191128 ( 4) 191.356741004 ( 2) 191.459514604 ( 4) 263.919819168 ( 4) 271.776915852 ( 2) 271.858903169 ( 4) 395.493411640 ( 4) 395.690950711 ( 2) 451.055873409 ( 2) 624.935063464 ( 4) 643.842407779 ( 2) 643.906020650 ( 4) 1245.165468281 ( 2) 1429.703299551 ( 4) 1442.372762020 ( 4) 1442.538043275 ( 2) 1477.138450689 ( 2) 1477.186954683 ( 4) 3053.241682645 ( 2) 3214.897661782 ( 4) 3339.930756738 ( 2) 3339.965069277 ( 4) 5588.569966828 ( 4) 5588.689109813 ( 2) 6722.623635438 ( 2) 7187.974798821 ( 4) 7531.157458210 ( 2) 7531.178991863 ( 4) 13398.538119835 ( 2) 16236.816860902 ( 4) 17223.633278316 ( 6) 23503.364953409 ( 4) 23503.420833756 ( 2) 24635.923736304 ( 2) 39128.980175356 ( 4) 42422.072870130 ( 6) 42755.381470847 ( 2) 71494.862474012 ( 2) 117124.996062123 ( 2) 190541.631234781 ( 2) 311475.446045375 ( 2) 518823.461802895 ( 2) 898377.951042094 ( 2) 1699492.860006825 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -764.465913183 ( 2) -625.091593825 ( 4) -187.489797803 ( 2) -155.372131135 ( 4) -45.421172398 ( 2) -37.046828119 ( 4) -24.343497071 ( 6) -14.102965994 ( 2) -14.100235146 ( 4) -13.706235873 ( 2) -13.703757563 ( 4) -13.702232874 ( 2) -9.291978576 ( 2) -7.305007276 ( 4) -1.274415075 ( 2) -1.157208806 ( 4) -1.045763310 ( 2) -0.833171635 ( 4) -0.442059730 ( 2) -0.440971146 ( 4) -0.424950651 ( 4) -0.424820262 ( 2) -0.404710241 ( 2) -0.367159096 ( 4) * Virtual eigenvalues, f = 0.0000 -0.272439496 ( 2) -0.241148774 ( 4) -0.234285423 ( 2) -0.192531644 ( 4) -0.188689906 ( 2) 0.016462277 ( 2) 0.018334393 ( 4) 0.143583779 ( 2) 0.150435435 ( 4) 0.159158104 ( 2) 0.179334906 ( 4) 0.179398718 ( 2) 0.199254521 ( 2) 0.208254660 ( 4) 0.380935590 ( 2) 0.437573151 ( 2) 0.437917729 ( 4) 0.459836573 ( 2) 0.481060492 ( 4) 0.648911853 ( 2) 0.657628661 ( 4) 0.772231995 ( 4) 0.772482619 ( 2) 0.806216134 ( 2) 0.810659656 ( 4) 0.914793157 ( 2) 0.920533436 ( 2) 0.923163789 ( 4) 0.961254214 ( 2) 0.991062642 ( 4) 1.200707903 ( 2) 1.285585867 ( 4) 1.473322507 ( 2) 1.564940192 ( 4) 2.767125177 ( 4) 2.768811373 ( 2) 2.826506113 ( 2) 2.836048969 ( 4) 2.938596736 ( 2) 3.048047054 ( 4) 3.048456155 ( 2) 3.086209977 ( 2) 3.091161779 ( 4) 3.141510556 ( 4) 3.148475544 ( 2) 3.352408905 ( 4) 3.400547638 ( 2) 3.400681637 ( 4) 3.438986456 ( 2) 3.649386875 ( 4) 3.649813478 ( 2) 3.679708300 ( 2) 3.680678998 ( 4) 3.930539446 ( 2) 4.013237552 ( 4) 5.930233951 ( 2) 5.946834798 ( 4) 6.016976113 ( 2) 7.280261208 ( 4) 10.321856610 ( 2) 10.357700573 ( 4) 10.464636953 ( 2) 10.490091779 ( 4) 10.503816305 ( 2) 10.923306669 ( 4) 10.930252246 ( 2) 10.931991467 ( 2) 10.933858237 ( 4) 11.159215050 ( 4) 11.160146389 ( 2) 25.121765608 ( 2) 27.137500075 ( 4) 27.137536407 ( 2) 30.163293063 ( 4) 32.873752477 ( 2) 32.917882703 ( 4) 33.277119417 ( 2) 33.310568269 ( 4) 33.343962729 ( 2) 41.388528472 ( 4) 41.401848147 ( 2) 41.433920784 ( 4) 41.441676448 ( 2) 41.563841409 ( 2) 41.585167148 ( 4) 89.370946615 ( 2) 92.508989951 ( 2) 92.539897787 ( 4) 93.593503461 ( 2) 93.615714933 ( 4) 93.642076956 ( 2) 104.840920716 ( 4) 108.989715561 ( 4) 108.989723352 ( 2) 190.763373796 ( 4) 190.804789489 ( 2) 191.310074481 ( 4) 191.316753629 ( 2) 191.354157717 ( 2) 191.402293301 ( 4) 246.072646509 ( 2) 246.094297416 ( 4) 249.257718394 ( 2) 249.272992466 ( 4) 249.290378284 ( 2) 274.013709951 ( 2) 316.381960322 ( 4) 395.580313464 ( 6) 662.992628194 ( 2) 663.006478216 ( 4) 673.916541101 ( 2) 673.926215340 ( 4) 673.937439346 ( 2) 757.133751199 ( 2) 865.153908798 ( 4) 1442.445833700 ( 6) 1918.683874932 ( 2) 1986.748339349 ( 2) 1986.755369674 ( 4) 2039.940807837 ( 2) 2039.945633273 ( 4) 2039.951406947 ( 2) 2179.347000764 ( 4) 4483.638350973 ( 2) 5089.179102866 ( 4) 5588.622876608 ( 6) 9730.003805046 ( 2) 11078.306982094 ( 4) 19819.342757767 ( 2) 22669.822841864 ( 4) 23503.389788895 ( 6) 38524.178390448 ( 2) 44278.218561369 ( 4) 72926.082759728 ( 2) 84203.494616564 ( 4) 137309.793923998 ( 2) 159111.186834954 ( 4) 262869.945781609 ( 2) 304712.310616915 ( 4) 526740.171696958 ( 2) 604653.470121158 ( 4) 1158295.995708104 ( 2) 1289864.181147308 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.27243950 au (symmetry E1u) - E(HOMO) : -0.36715909 au (symmetry E1u) ------------------------------------------ gap : 0.09471959 au * INFO: E(LUMO) - E(HOMO) small or negative. Total finite-field (approximate) molecular gradient --------------------------------------------------- Gradient 1 -1.908235609459301E-005 Gradient 2 -2.118146671378794E-005 Gradient 3 -2.127150209573869E-005 ************************** *** Output from MINEND *** ************************** Energy converged yes Gradient converged yes Step converged yes Conditions fullfilled 3 Required conditions 2 Totally sym. index 0 Hessian index 0 End of optimization yes ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: ::::::::::::::: Optimization Control Center ::::::::::::::: ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: Final geometry (au) ------------------- U 0.0000000000 0.0000000000 0.0000000000 F 1 3.8168540964 0.0000000000 0.0000000000 F 2 -3.8168540964 0.0000000000 0.0000000000 F 1 0.0000000000 3.8168525343 0.0000000000 F 2 0.0000000000 -3.8168525343 0.0000000000 F 1 0.0000000000 0.0000000000 3.8168519338 F 2 0.0000000000 0.0000000000 -3.8168519338 Optimization information ------------------------ Iteration number : 5 End of optimization : T **** minimization ended **** Energy at this geometry is : -28650.647772997687 Energy change from last geom. : -.993496D-07 (the threshold is:0.10D-03) Norm of gradient : 0.251522D-04 (the threshold is:0.10D-03) Norm of step : 0.902915D-04 (the threshold is:0.10D-03) Updated trust radius : 0.500000D+00 Total Hessian index : 0 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<< End of Minimization <<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Final geometry (bohr) --------------------- U 0.0000000000 0.0000000000 0.0000000000 F 1 3.8168540964 0.0000000000 0.0000000000 F 2 -3.8168540964 0.0000000000 0.0000000000 F 1 0.0000000000 3.8168525343 0.0000000000 F 2 0.0000000000 -3.8168525343 0.0000000000 F 1 0.0000000000 0.0000000000 3.8168519338 F 2 0.0000000000 0.0000000000 -3.8168519338 Final geometry (angstrom) ------------------------- U 0.0000000000 0.0000000000 0.0000000000 F 1 2.0197921952 0.0000000000 0.0000000000 F 2 -2.0197921952 0.0000000000 0.0000000000 F 1 0.0000000000 2.0197913686 0.0000000000 F 2 0.0000000000 -2.0197913686 0.0000000000 F 1 0.0000000000 0.0000000000 2.0197910508 F 2 0.0000000000 0.0000000000 -2.0197910508 Iter Energy Change GradNorm Index StepLen TrustRad #Rej ------------------------------------------------------------------------ 0 -0.28651E+05 0.0000E+00 0.3038E-01 0 0.32761E-01* 0.5000E+00 0 1 -0.28651E+05-0.4096E-03 0.2555E-01 0 0.29423E-01* 0.5000E+00 0 2 -0.28651E+05-0.3079E-03 0.2127E-01 0 0.11884E+00* 0.5000E+00 0 3 -0.28651E+05-0.6903E-03 0.4620E-02 0 0.32533E-01* 0.5000E+00 0 4 -0.28651E+05-0.3529E-04 0.2446E-03 0 0.16468E-02* 0.5000E+00 0 5 -0.28651E+05-0.9935E-07 0.2515E-04 0 0.90291E-04* 0.5000E+00 0 *) Newton step taken. Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 2.019792 0.000000 F 2 2.019792 4.039584 0.000000 F 1 2.019791 2.856417 2.856417 0.000000 F 2 2.019791 2.856417 2.856417 4.039583 0.000000 F 1 2.019791 2.856417 2.856417 2.856416 2.856416 0.000000 F 2 2.019791 2.856417 2.856417 2.856416 2.856416 4.039582 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 2.019792 bond distance: F 2 U 2.019792 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 bond distance: F 1 U 2.019791 bond distance: F 2 U 2.019791 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Geometry converged in 6 iterations! Energy at final geometry is : -28650.647772997687 a.u. Energy change during optimization : -0.001443304252 a.u. -3.789395 kJ/mol ***************************************************** ********** E N D of D I R A C output ********** ***************************************************** Date and time (Linux) : Mon Jun 27 01:20:12 2016 Host name : comp11 Dynamical Memory Usage Summary Mean allocation size (Mb) : 747.04 Largest 10 allocations 7629.39 Mb at subroutine runopt_+0x6080 for WORK in RUNOPT8 7629.39 Mb at subroutine runopt_+0x34da for WORK in RUNOPT3 7629.39 Mb at subroutine runopt_+0x30ce for WORK in RUNOPT2 7629.39 Mb at subroutine psiscf_+0xb4 for WORK in PSISCF 7629.39 Mb at subroutine pamset_+0x1c3f for WORK in PAMSET - 2 7629.39 Mb at subroutine gmotra_+0x40dd for WORK in GMOTRA - part 2 7629.39 Mb at subroutine gmotra_+0x65cb for WORK in GMOTRA 7629.39 Mb at subroutine pamset_+0xb1 for WORK in PAMSET - 1 7629.39 Mb at subroutine psiscf_+0xb4 for WORK in PSISCF 7629.39 Mb at subroutine pamset_+0x1c3f for WORK in PAMSET - 2 Peak memory usage (Mb) : 7660.00 reached at subroutine : dftgrd_+0x93c for variable : unnamed variable MEMGET high-water mark: 0.00 MB ***************************************************** >>>> Node 0, utime: 147855, stime: 3796, minflt: 740403, majflt: 0, nvcsw: 73961, nivcsw: 1994545, maxrss: 560092 >>>> Total WALL time used in DIRAC: 3h36min13s