** interface to 32-bit integer MPI enabled ** DIRAC serial starts by allocating 64000000 words ( 488.28 MB - 0.477 GB) of memory out of the allowed maximum of 2147483648 words ( 16384.00 MB - 16.000 GB) Note: maximum allocatable memory for serial run can be set by pam --aw/--ag ******************************************************************************* * * * 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:/:::/:::/:/:::.::? 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((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: * * * * Hans Joergen Aa. Jensen University of Southern Denmark Denmark * * Radovan Bast UiT The Arctic University of Norway * * Andre S. P. Gomes CNRS/Universite de Lille France * * Trond Saue Universite Toulouse III France * * Lucas Visscher Vrije Universiteit Amsterdam Netherlands * * * * with contributions from: * * * * Ignacio Agustin Aucar CONICET/Northeastern University Argentina * * Vebjoern Bakken University of Oslo Norway * * Chima Chibueze Vrije Universiteit Amsterdam Netherlands * * Joel Creutzberg University of Southern Denmark Denmark * * 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 University of Tubingen Germany * * Timo Fleig Universite Toulouse III France * * Olav Fossgaard UiT The Arctic University of Norway * * Loic Halbert Universite de Lille France * * Erik D. Hedegaard University of Southern Denmark Denmark * * Trygve Helgaker University of Oslo Norway * * Benjamin Helmich-Paris Max Planck Institute f. Coal Res. Germany * * Johan Henriksson Linkoeping University Sweden * * Martin van Horn Universite Toulouse III France * * Miroslav Ilias Matej Bel University Slovakia * * Christoph R. Jacob TU Braunschweig Germany * * Stefan Knecht GSI Darmstadt/JGU Mainz Germany * * Stanislav Komorovsky Slovak Academy of Sciences Slovakia * * 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 * * Nanna Holmgaard List Stockholm Inst. of Technology Sweden * * Huliyar S. Nataraj BME/Budapest Univ. Tech. & Econ. Hungary * * Malaya Kumar Nayak Bhabha Atomic Research Centre India * * Patrick Norman Stockholm Inst. of Technology Sweden * * Malgorzata Olejniczak University of Warsaw Poland * * Jeppe Olsen Aarhus University Denmark * * Jogvan Magnus H. Olsen University of Southern Denmark Denmark * * Anastasios Papadopoulos Max Planck Institute f. Coal Res. Germany * * Young Choon Park KAIST, Daejeon South Korea * * Jesper K. Pedersen University of Southern Denmark Denmark * * Markus Pernpointner University of Heidelberg Germany * * Johann V. Pototschnig Technical University Graz Austria * * Roberto Di Remigio EuroCC National Competence Centre Sweden * * Michal Repisky 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 * * Bruno Senjean CNRS/Universite de Montpellier France * * Avijit Shee University of Berkeley USA * * Jetze Sikkema Vrije Universiteit Amsterdam Netherlands * * Ayaki Sunaga Kyoto University Japan * * Andreas J. Thorvaldsen UiT The Arctic University of Norway * * Joern Thyssen University of Southern Denmark Denmark * * Joost N. P. van Stralen Vrije Universiteit Amsterdam Netherlands * * Marta L. Vidal Cardiff University UK * * Sebastien Villaume Linkoeping University Sweden * * Olivier Visser University of Groningen Netherlands * * Toke Winther University of Southern Denmark Denmark * * Shigeyoshi Yamamoto Chukyo University Japan * * Xiang Yuan Universite de Lille France * * * * For more information about the DIRAC code see http://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. * * * * This program is free software; you can redistribute it and/or * * modify it under the terms of the GNU Lesser General Public * * License version 2.1 as published by the Free Software Foundation. * * * * If results obtained with this code are published, an * * appropriate citation would be: * * * * DIRAC, a relativistic ab initio electronic structure program, * * Release DIRAC22 (2022), written by * * H. J. Aa. Jensen, R. Bast, A. S. P. Gomes, T. Saue, and L. Visscher, * * with contributions from I. A. Aucar, V. Bakken, C. Chibueze, * * J. Creutzberg, K. G. Dyall, S. Dubillard, U. Ekstroem, E. Eliav, * * T. Enevoldsen, E. Fasshauer, T. Fleig, O. Fossgaard, L. Halbert, * * E. D. Hedegaard, T. Helgaker, J. Henriksson, M. van Horn, M. Ilias, * * Ch. R. Jacob, S. Knecht, S. Komorovsky, O. Kullie, J. K. Laerdahl, * * C. V. Larsen, Y. S. Lee, N. H. List, H. S. Nataraj, M. K. Nayak, * * P. Norman, M. Olejniczak, J. Olsen, J. M. H. Olsen, A. Papadopoulos, * * Y. C. Park, J. K. Pedersen, M. Pernpointner, J. V. Pototschnig, * * R. Di Remigio, M. Repisky, K. Ruud, P. Salek, B. Schimmelpfennig, * * B. Senjean, A. Shee, J. Sikkema, A. Sunaga, A. J. Thorvaldsen, * * J. Thyssen, J. N. P. van Stralen, M. L. Vidal, S. Villaume, * * O. Visser, T. Winther, S. Yamamoto and X. Yuan * * (see http://diracprogram.org). * * * * as well as our reference paper: J. Chem. Phys. 152 (2020) 204104. * * * ******************************************************************************* Version information ------------------- Branch | hjaaj-wip-master Commit hash | d41fdde48 Commit author | Hans Jørgen Aagaard Jensen Commit date | Wed Jun 29 13:45:07 2022 +0200 Configuration and build information ----------------------------------- Who compiled | hjj Compiled on server | fe-ac-02.escience.sdu.dk Operating system | Linux-5.4.119.el7 CMake version | 3.21.1 CMake generator | Unix Makefiles CMake build type | release Configuration time | 2022-06-29 13:56:02.814657 Python version | 2.7.5 Fortran compiler | /opt/sys/easybuild/software/OpenMPI/4.1.1-GCC-11.2.0/bin/mpif90 Fortran compiler version | 11.2.0 Fortran compiler flags | -g -fcray-pointer -fbacktrace -fno-range-check -DVAR_GFORTRAN -DVAR_MFDS -fallow-argument-mismatch -fopenmp -g -fcray-pointer -fbacktrace -fno-range-check -DVAR_GFORTRAN -DVAR_MFDS -fallow-argument-mismatch -fopenmp C compiler | /opt/sys/easybuild/software/OpenMPI/4.1.1-GCC-11.2.0/bin/mpicc C compiler version | 11.2.0 C compiler flags | -g -fopenmp -g -fopenmp C++ compiler | /opt/sys/easybuild/software/OpenMPI/4.1.1-GCC-11.2.0/bin/mpicxx C++ compiler version | 11.2.0 C++ compiler flags | -g -Wall -Wno-unknown-pragmas -Wno-sign-compare -Woverloaded-virtual -Wwrite-strings -Wno-unused -fopenmp -g -Wall -Wno-unknown-pragmas -Wno-sign-compare -Woverloaded-virtual -Wwrite-strings -Wno-unused -fopenmp Static linking | False 64-bit integers | False MPI parallelization | True MPI launcher | /opt/sys/easybuild/software/OpenMPI/4.1.1-GCC-11.2.0/bin/mpiexec Math libraries | /opt/sys/easybuild/software/OpenBLAS/0.3.18-GCC-11.2.0/lib/libopenblas.so;/opt/sys/easybuild/software/OpenBLAS/0.3.18-GCC-11.2.0/lib/libopenblas.so Builtin BLAS library | OFF Builtin LAPACK library | OFF Explicit libraries | unknown Compile definitions | HAVE_MPI;HAVE_OPENMP;VAR_MPI;VAR_MPI2;USE_MPI_MOD_F90;SYS_LINUX;PRG_DIRAC;INSTALL_WRKMEM=64000000;HAS_PCMSOLVER;BUILD_GEN1INT;HAS_PELIB;MOD_QCORR;HAS_STIELTJES;MOD_LAO_REARRANGED;MOD_MCSCF_spinfree;MOD_AOOSOC;MOD_ESR;MOD_KRCC;MOD_SRDFT;HAS_LAPLACE EXACORR dependencies -------------------- Exatensor source repo | unknown Exatensor git hash | unknown Exatensor configuration | unknown LAPACK integer*4/8 selftest passed Selftest of ISO_C_BINDING Fortran - C/C++ interoperability PASSED * openMP activated, thread limit - # processes - # threads: ***** 64 1 Execution time and host ----------------------- Date and time (Linux) : Wed Jun 29 16:06:11 2022 Host name : fe-ac-02.escience.sdu.dk * Opening HDF5 checkpoint file - DIRAC was compiled without hdf5, checkpointing is not possible Contents of the input file -------------------------- **DIRAC .TITLE BeH,scf .WAVE F .PROPERTIES **HAMILTONIAN .X2C **INTEGRALS *READINP .UNCONTRACT **WAVE FUNCTIONS .SCF *SCF .CLOSED SHELL 4 .OPEN SHELL 1 1/2 .EVCCNV 1.0D-9 5.0D-7 # reads DFPCMO .MAXITR 4 **PROPERTIES .DIPOLE *END OF Contents of the molecule file ----------------------------- INTGRL BeH STO-2G smallest basis C 2 2 X Y 4. 1 Be 0.0000000000 0.0000000000 0.0000000000 LARGE BASIS STO-2G 1. 1 H 0.0000000000 0.0000000000 1.7325000297 LARGE BASIS STO-2G FINISH ************************************************************************** ******************************** BeH,scf ******************************** ************************************************************************** Jobs in this run: * Wave function * Properties ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 2018 Peter J. Mohr, David B. Newell and Barry N. Taylor Reviews of Modern Physics, Vol. 93, 025010 (2021) * The speed of light : 137.0359992 * 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 Using default 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 MOLECULE input processing ****************** *************************************************************************** Title Cards ----------- BeH STO-2G smallest basis Nuclear Gaussian exponent for atom of charge 4.000 : 7.8788791570D+08 Nuclear Gaussian exponent for atom of charge 1.000 : 2.1248236111D+09 Symmetry Operations ------------------- Symmetry operations: 2 SYMGRP:Point group information ------------------------------ Point group: C2v * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 ************************** *** Output from DBLGRP *** ************************** * One fermion irrep: E1 * Real group. NZ = 1 * Direct product decomposition: E1 x E1 : A1 + A2 + B1 + B2 Spinor structure ---------------- * Fermion irrep no.: 1 La | A1 (1) A2 (2) | Sa | A2 (1) A1 (2) | Lb | B1 (3) B2 (4) | Sb | B2 (3) B1 (4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- A1 1 B1 j B2 k A2 i Nuclear repulsion energy : 2.308802269223 Hartree Nuclear contribution to electric dipole moment : 0.000000000000 0.000000000000 1.732500029700 a.u.; origin (0,0,0) Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 label atoms charge prim cont basis ---------------------------------------------------------------------- Be 1 4 10 10 L - [4s2p|4s2p] H 1 1 2 2 L - [2s|2s] ---------------------------------------------------------------------- 12 12 L - large components ---------------------------------------------------------------------- total: 2 5 12 12 Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 Elements References -------- ---------- H - He: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem.Phys. 2657 (1969). Li - Ne, W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople, Na - Ar, J. Chem. Phys. 52, 2769 (1970). K - Kr: *********************************************************************** Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 6 1 Be x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 H x 0.0000000000 5 y 0.0000000000 6 z 1.7325000297 Cartesian coordinates in XYZ format (Angstrom) ---------------------------------------------- 2 Be 0.0000000000 0.0000000000 0.0000000000 H 0.0000000000 0.0000000000 0.9167995336 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Be z 3 2 H z 6 Symmetry B1 ( 2) 3 Be x 1 4 H x 4 Symmetry B2 ( 3) 5 Be y 2 6 H y 5 Interatomic separations (in Angstroms): --------------------------------------- Be H Be 0.000000 H 0.916800 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Be 0.916800 Nuclear repulsion energy : 2.308802269223 Hartree * Total mass: 10.020008 amu * Natural abundance: 99.985 % * Center-of-mass coordinates (a.u.): 0.000000000000000 0.000000000000000 0.174257030776063 * Center-of-mass coordinates (A) : 0.000000000000000 0.000000000000000 0.092212849526315 GETLAB: AO-labels ----------------- * Large components: 5 1 L Be 1 s 2 L Be 1 px 3 L Be 1 py 4 L Be 1 pz 5 L H 1 s * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 5 1 L A1 Be s 2 L A1 Be pz 3 L A1 H s 4 L B1 Be px 5 L B2 Be py * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 2 2 0 Number of large orbitals in each symmetry: 8 2 2 0 Number of small orbitals in each symmetry: 0 0 0 0 * Large component functions Symmetry A1 ( 1) 4 functions: Be s 2 functions: Be pz 2 functions: H s Symmetry B1 ( 2) 2 functions: Be px Symmetry B2 ( 3) 2 functions: Be py *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** One-electron operator origins: - General operator origin (a.u.) : 0.000000000000000 0.000000000000000 0.000000000000000 - Magnetic gauge origin (a.u.) : 0.000000000000000 0.000000000000000 0.000000000000000 - Dipole (and multipole) origin (a.u.) : 0.000000000000000 0.000000000000000 0.000000000000000 - BSS with properties ! * 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 * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== ...no reading under "*AMFI ", thus default settings * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * All AMFI mean-field summations are on neutral individual atoms. * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): HF Wave function jobs in execution order (expanded): * Hartree-Fock calculation =========================================================================== *SCF: Set-up for Hartree-Fock calculation: =========================================================================== * Number of fermion irreps: 1 * Open shell SCF calculation using Average-of-Configuration * Shell specifications: Orbitals #electrons irrep 1 irrep 2 f a alpha ---------- ------- ------- ------- ------- ------- Closed shell 4 2 N/A 1.0000 1.0000 0.0000 Open shell no. 1 1.00 1 N/A 0.5000 0.0000 2.0000 ---------------------------------------------------------------------------- Total 5.00 3 f is the fraction occupation; a and alpha open shell coupling coefficients. * Charge of molecule : 0 * Sum of atomic potentials 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 to improve convergence (default value). ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-09 Allowed convergence:5.000D-07 ***** 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 : 4 * 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. *************************************************************************** ***************************** Property module ***************************** *************************************************************************** * Print level: 0 * Input label: **PROPE * Properties calculated for the following wave functions: 1: DHF These initial settings of center and origins might be changed later: * Operator center (a.u.): 0.0000000000 0.0000000000 0.0000000000 * Gauge origin (a.u.): 0.0000000000 0.0000000000 0.0000000000 * Dipole origin (a.u.): 0.0000000000 0.0000000000 0.0000000000 * Perform 4c->2c picture change transformation of the four-component property operators =========================================================================== Dipole moment =========================================================================== ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* *************************************************************************** ****************** Output from MOLECULE input processing ****************** *************************************************************************** Title Cards ----------- BeH STO-2G smallest basis Nuclear Gaussian exponent for atom of charge 4.000 : 7.8788791570D+08 Nuclear Gaussian exponent for atom of charge 1.000 : 2.1248236111D+09 Symmetry Operations ------------------- Symmetry operations: 2 SYMGRP:Point group information ------------------------------ Point group: C2v * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 ************************** *** Output from DBLGRP *** ************************** * One fermion irrep: E1 * Real group. NZ = 1 * Direct product decomposition: E1 x E1 : A1 + A2 + B1 + B2 Spinor structure ---------------- * Fermion irrep no.: 1 La | A1 (1) A2 (2) | Sa | A2 (1) A1 (2) | Lb | B1 (3) B2 (4) | Sb | B2 (3) B1 (4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- A1 1 B1 j B2 k A2 i Nuclear repulsion energy : 2.308802269223 Hartree Nuclear contribution to electric dipole moment : 0.000000000000 0.000000000000 1.732500029700 a.u.; origin (0,0,0) Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 label atoms charge prim cont basis ---------------------------------------------------------------------- Be 1 4 10 10 L - [4s2p|4s2p] H 1 1 2 2 L - [2s|2s] ---------------------------------------------------------------------- 12 12 L - large components 32 32 S - small components ---------------------------------------------------------------------- total: 2 5 44 44 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 Elements References -------- ---------- H - He: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem.Phys. 2657 (1969). Li - Ne, W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople, Na - Ar, J. Chem. Phys. 52, 2769 (1970). K - Kr: *********************************************************************** Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 6 1 Be x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 H x 0.0000000000 5 y 0.0000000000 6 z 1.7325000297 Cartesian coordinates in XYZ format (Angstrom) ---------------------------------------------- 2 Be 0.0000000000 0.0000000000 0.0000000000 H 0.0000000000 0.0000000000 0.9167995336 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Be z 3 2 H z 6 Symmetry B1 ( 2) 3 Be x 1 4 H x 4 Symmetry B2 ( 3) 5 Be y 2 6 H y 5 Interatomic separations (in Angstroms): --------------------------------------- Be H Be 0.000000 H 0.916800 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Be 0.916800 Nuclear repulsion energy : 2.308802269223 Hartree * Total mass: 10.020008 amu * Natural abundance: 99.985 % * Center-of-mass coordinates (a.u.): 0.000000000000000 0.000000000000000 0.174257030776063 * Center-of-mass coordinates (A) : 0.000000000000000 0.000000000000000 0.092212849526315 Nuclear contribution to dipole moments -------------------------------------- au Debye z 1.73250003 4.40361660 1 Debye = 2.54177000 a.u. Total time used in ONEGEN (CPU) 0.00229800s and (WALL) 0.00500000s Generating Lowdin canonical matrix: ----------------------------------- L A1 * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.45E-01 L B1 * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.42E+00 L B2 * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.42E+00 S A1 * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.53E-01 S B1 * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.80E-01 S B2 * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.80E-01 S A2 * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.54E+00 ********************************************************************* *** 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 ! * Applied SL-regrouping on AO2MO tranf.matrix in SLSORT. Output from AMFIIN ------------------ *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 4 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.4.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators charge on the calculated atom: 0 Mean-field summation for electrons #: 4 ...electronic occupation of Be: [He]2s^2 **** Written to the file TOSCF for "relscf" **** charge: 4.000 nprimit: 4 2 0 0 closed sh.: 2 0 0 0 open sh.: 0 0 0 0 *** PROGRAM AT34 - ALLIANT - @V *** ----------------------------------- SYMMETRY SPECIES S P D F NUMBER OF BASIS FUNCTIONS: 4 2 NUMBER OF CLOSED SHELLS : 2 0 OPEN SHELL OCCUPATION : 0 0 ### SCF ITERATIONS ### ### NON-RELATIVISTIC APPROX. ### 1. iteration, total energy: 0.000000000000 2. iteration, total energy: -13.568539398057 3. iteration, total energy: -13.961944110456 4. iteration, total energy: -13.968297508659 5. iteration, total energy: -13.968409914691 6. iteration, total energy: -13.968465927494 7. iteration, total energy: -13.968467437346 8. iteration, total energy: -13.968467478176 9. iteration, total energy: -13.968467478581 10. iteration, total energy: -13.968467479302 11. iteration, total energy: -13.968467479312 11. iteration, total energy: -13.968467479312 ### NON-RELATIVISTIC APPROX. ### 11 -0.1396846748D+02 -0.2675398016D+02 0.1278551268D+02 -0.2092523063D+01 ### SCF ITERATIONS ### ### EV APPROX. ### 1. iteration, total energy: -13.969515126880 2. iteration, total energy: -13.969516316559 3. iteration, total energy: -13.969516318684 4. iteration, total energy: -13.969516318695 5. iteration, total energy: -13.969516318349 5. iteration, total energy: -13.969516318695 ### EV OPERATOR RESULT ### 5 -0.1396951632D+02 -0.2675646707D+02 0.1278695075D+02 -0.2092482218D+01 *** AMFIIN: ADDING nucleus 1 with charge 4 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 1 *** number of nuclei with identical atom type: 1 no 2e-SO corrections for hydrogen or hydrogen-like 1e-systems. AMFI is skipped. unique nuclei index: 2 *** This (AMFI) unique nuclei is not to be calculated ! Only pass (to read input basis) through the AMFI routine. ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* Nuclear Gaussian exponent for atom of charge 4.000 : 7.8788791570D+08 Nuclear Gaussian exponent for atom of charge 1.000 : 2.1248236111D+09 Nuclear contribution to dipole moments -------------------------------------- au Debye z 1.73250003 4.40361660 1 Debye = 2.54177000 a.u. Total time used in ONEGEN (CPU) 0.00114500s and (WALL) 0.00100000s Generating Lowdin canonical matrix: ----------------------------------- L A1 * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.45E-01 L B1 * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.42E+00 L B2 * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.42E+00 ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** No. of positive energy orbitals (NESH): 12 No. of negative energy orbitals (NPSH): 0 Total no. of orbitals (NORB): 12 >>> CPU time used in PAMSET is 0.11 seconds >>> WALL time used in PAMSET is 0.13 seconds =========================================================================== * PCMOIN: Coefficients read from formatted DFPCMO and written to unformatted DFCOEF =========================================================================== ******************************************************************************* *********************** X2C relativistic HF calculation *********************** ******************************************************************************* ########## START ITERATION NO. 1 ########## Wed Jun 29 16:06:12 2022 * REACMO: Coefficients read from file DFCOEF - Total energy: -14.4267465723463602 * Heading : BeH,scf Wed Jun 29 16:06:12 2022 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 0.00% 0.00% 0.00% 0.00% 0.00203800s It. 1 -14.42674657236 1.44D+01 0.00D+00 6.92D-10 0.00978400s LL Wed Jun 29 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-09 Allowed convergence:5.000D-07 * 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 -14.42674657236 1.44D+01 0.00D+00 6.92D-10 0.00978400s LL Wed Jun 29 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 1 iterations. * Average elapsed time per iteration: LL : 0.02800000s TOTAL ENERGY ------------ Charge of molecule : 0 Electronic energy : -16.735548841579295 Other contributions to the total energy Nuclear repulsion energy : 2.308802269222841 Sum of all contributions to the energy Total energy : -14.426746572356453 Eigenvalues ----------- * Fermion symmetry E1 * Closed shell, f = 1.0000 -4.45380400409000 ( 2) -0.50833768927300 ( 2) * Open shell #1, f = 0.5000 -0.17418728109300 ( 2) * Virtual eigenvalues, f = 0.0000 0.13969874511400 ( 2) 0.13970968780600 ( 2) 0.40360630682200 ( 2) 0.84713173560200 ( 2) 0.85148529888400 ( 2) 0.85154107770800 ( 2) 1.17603015353000 ( 2) 2.08825271139000 ( 2) 11.48152385030000 ( 2) * HOMO - LUMO gap: E(LUMO) : 0.13969875 au (symmetry E1 ) - E(HOMO) : -0.17418728 au (symmetry E1 ) ------------------------------------------ gap : 0.31388603 au ******************************************************************* ************************* Property module ************************* ******************************************************************* This is output from the Dirac property module: * HF & DFT first order properties Trond Saue * First-order ESR properties Hans Joergen Aa. Jensen et al. * MP2 first order properties: J. N. P. van Stralen, L. Visscher, C. V. Larsen and H. J. Aa Jensen, Chem. Phys. 311 (2005) 81. * KR-RPA second-order properties Hans Joergen Aa. Jensen and Trond Saue * KR-QR third order properties Patrick Norman and Hans Joergen Aa. Jensen * Oscillator strengths beyond the electric dipole approximation N.H. List, T.R.L Melin, M. van Horn, T. Saue, J. Chem. Phys. 152 (2020) 184110 * Molecular gradient Joern Thyssen * Additional contributions from: Thomas Enevoldsen, Miroslav Ilias (London orbitals) ******************************************************* ********** Properties for DHF wave function ********** ******************************************************* ************************************************************************** *************************** Expectation values *************************** ************************************************************************** Dipole length: X : 0.00000000E+00 a.u. s0 = T t0 = F Dipole length: Y : 0.00000000E+00 a.u. s0 = T t0 = F Dipole length: Z : -1.773247454749 a.u. s0 = F t0 = F --------------------------------------------------------------------------- s0 = T : Expectation value zero by point group symmetry. t0 = T : Expectation value zero by time reversal symmetry. ---------------------------------------------------------------------------- * Dipole moment: Electronic Nuclear Total contribution contribution contribution ---------------------------------------------------------------------------- x 0.00000000 Debye 0.00000000 Debye 0.00000000 Debye y 0.00000000 Debye 0.00000000 Debye 0.00000000 Debye z -4.50718718 Debye 4.40361660 Debye -0.10357058 Debye ---------------------------------------------------------------------------- x 0.00000000 a.u. 0.00000000 a.u. 0.00000000 a.u. y 0.00000000 a.u. 0.00000000 a.u. 0.00000000 a.u. z -1.77324745 a.u. 1.73250003 a.u. -0.04074743 a.u. ---------------------------------------------------------------------------- 1 a.u = 2.54177000 Debye * Closing HDF5 checkpoint file - DIRAC was compiled without hdf5, checkpointing was not possible ***************************************************** ********** E N D of D I R A C output ********** ***************************************************** Date and time (Linux) : Wed Jun 29 16:06:12 2022 Host name : fe-ac-02.escience.sdu.dk >>>> Node 0, utime: 0, stime: 0, minflt: 10581, majflt: 0, nvcsw: 1790, nivcsw: 516, maxrss: 216940 >>>> Total WALL time used in DIRAC: 1s Dynamical Memory Usage Summary for Master Mean allocation size (Mb) : 92.41 Largest 10 allocations 488.28 Mb at subroutine __allocator_track_if_MOD_allocator_registe for WORK in PAMPRP_1 488.28 Mb at subroutine __allocator_track_if_MOD_allocator_registe for WORK in PSISCF 488.28 Mb at subroutine __allocator_track_if_MOD_allocator_registe for WORK in PAMSET - 2 488.28 Mb at subroutine __allocator_track_if_MOD_allocator_registe for WORK in GMOTRA - part 2 488.28 Mb at subroutine __allocator_track_if_MOD_allocator_registe for WORK in GMOTRA 488.28 Mb at subroutine __allocator_track_if_MOD_allocator_registe for WORK in PAMSET - 1 488.28 Mb at subroutine __allocator_track_if_MOD_allocator_registe for test allocation of work array in DIRAC mai 0.76 Mb at subroutine __allocator_track_if_MOD_allocator_registe for PAMINP WORK array 0.02 Mb at subroutine __allocator_track_if_MOD_allocator_registe for INTADR in XPLDEF 0.02 Mb at subroutine __allocator_track_if_MOD_allocator_registe for INTREP in XPLDEF Peak memory usage: 488.28 MB Peak memory usage: 0.477 GB reached at subroutine : __allocator_track_if_MOD_allocator_registe for variable : buf in butobs MEMGET high-water mark: 0.00 MB ***************************************************** DIRAC pam run in /gpfs/ess1/work/sdujk/hjj/progs/gitDirac/build_master_i4/test/ffpt_dipmom_polariz_relcc