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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: * * * * Lucas Visscher Vrije Universiteit Amsterdam Netherlands * * Hans Joergen Aa. Jensen University of Southern Denmark Denmark * * Radovan Bast UiT The Arctic University of Norway * * Trond Saue Universite Toulouse III France * * * * 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 University of Copenhagen Denmark * * Timo Fleig Universite Toulouse III France * * Olav Fossgaard UiT The Arctic University of Norway * * Andre S. P. Gomes CNRS/Universite de Lille France * * Erik D. Hedegård Lund University Sweden * * 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 Bhabha Atomic Research Centre India * * Patrick Norman Linkoeping University Sweden * * Malgorzata Olejniczak CNRS/Universite de Lille France * * Jeppe Olsen Aarhus University Denmark * * Jógvan Magnus H. Olsen University of Southern Denmark 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 Vrije Universiteit Amsterdam Netherlands * * Andreas J. Thorvaldsen UiT The Arctic University of Norway * * Joern Thyssen University of Southern Denmark Denmark * * Joost van Stralen Vrije Universiteit 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 DIRAC17 (2017), * * written by L. Visscher, H. J. Aa. Jensen, R. Bast, and T. Saue, * * 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). * * * ******************************************************************************* Version information ------------------- Branch | master Commit hash | 6274c35 Commit author | Miroslav Ilias Commit date | Wed Jul 26 15:36:50 2017 +0200 Configuration and build information ----------------------------------- Who compiled | milias Compiled on server | lxir127 Operating system | Linux-3.16.0-4-amd64 CMake version | 3.5.0 CMake generator | Unix Makefiles CMake build type | release Configuration time | 2017-07-26 13:41:13.346647 Python version | 2.7.9 Fortran compiler | /cvmfs/it.gsi.de/compiler/intel/15.0/bin/ifort Fortran compiler version | 15.0 Fortran compiler flags | -xHost -w -assume byterecl -g -traceback -DVAR_IFORT -i8 -xHost -w -assume byterecl -g -traceback -DVAR_IFORT -i8 C compiler | /cvmfs/it.gsi.de/compiler/intel/15.0/bin/icc C compiler version | 15.0 C compiler flags | -xHost -g -wd981 -wd279 -wd383 -wd1572 -wd177 -xHost -g -wd981 -wd279 -wd383 -wd1572 -wd177 C++ compiler | /cvmfs/it.gsi.de/compiler/intel/15.0/bin/icpc C++ compiler version | 15.0.3 C++ compiler flags | -xHost -Wno-unknown-pragmas -xHost -Wno-unknown-pragmas Static linking | False 64-bit integers | True MPI parallelization | False MPI launcher | unknown Math libraries | -Wl,--start-group;/cvmfs/it.gsi.de/compiler/intel/15.0/composer_xe_2015.3.187/mkl/lib/intel64/libmkl_lapack95_ilp64.a;/cvmfs/it.gsi.de/compiler/intel/15.0/composer_xe_2015.3.187/mkl/lib/intel64/libmkl_intel_ilp64.so;-openmp;-Wl,--end-group;-Wl,--start-group;/cvmfs/it.gsi.de/compiler/intel/15.0/composer_xe_2015.3.187/mkl/lib/intel64/libmkl_intel_ilp64.so;/cvmfs/it.gsi.de/compiler/intel/15.0/composer_xe_2015.3.187/mkl/lib/intel64/libmkl_intel_thread.so;/cvmfs/it.gsi.de/compiler/intel/15.0/composer_xe_2015.3.187/mkl/lib/intel64/libmkl_core.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libm.so;-openmp;-Wl,--end-group Builtin BLAS library | OFF Builtin LAPACK library | OFF Explicit libraries | unknown Compile definitions | MOD_UNRELEASED;SYS_LINUX;PRG_DIRAC;INT_STAR8;INSTALL_WRKMEM=64000000;HAS_PCMSOLVER;BUILD_GEN1INT;HAS_PELIB;MOD_QCORR;HAS_STIELTJES;MOD_INTEREST;MOD_LAO_REARRANGED;MOD_MCSCF_spinfree;MOD_AOOSOC;MOD_ESR;MOD_KRCC;MOD_SRDFT Selftest of ISO_C_BINDING Fortran - C/C++ interoperability PASSED Execution time and host ----------------------- Date and time (Linux) : Wed Jul 26 20:42:21 2017 Host name : lxir127 Contents of the input file -------------------------- **DIRAC .TITLE W atom .WAVE FUNCTION .ANALYZE **INTEGRALS *READIN .UNCONTRACT **HAMILTONIAN .X2C *AMFI .AMFICH +4 **WAVE FUNCTION .SCF #.RESOLVE *SCF # W(74 electrons): [Xe] 4f(14) 5d(4) 6s(2) .CLOSED SHELL ! [Xe] 4f(14) 6s(2) 30 40 .OPEN SHELL ! 5d(4) 1 4/10,0 .EVCCNV 1.0D-09 1.0D-07 # overlap selection to keep vectors in order according to previous W_4+ vectors .OVLSEL #.NODIIS #.DAMP #0.9 # ... should be enough to get convergence .MAXITR 18 **ANALYZE .MULPOP *MULPOP .VECPOP 1..oo 1..oo *END OF $GOSCIP IPRNT=5 &END Contents of the molecule file ----------------------------- DIRAC W ATOM smallest basis set C 1 A 74. 1 W 0.000000 0.000000 0.000000 LARGE BASIS dyall.v2z FINISH ************************************************************************* ******************************** W atom ******************************** ************************************************************************* Jobs in this run: * Wave function * Analysis ************************************************************************** ************************** 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 MOLECULE input processing ****************** *************************************************************************** Title Cards ----------- W ATOM smallest basis set Coordinates are entered in Angstroms and converted to atomic units. - Conversion factor : 1 bohr = 0.52917721 A Nuclear Gaussian exponent for atom of charge 74.000 : 1.4813689532D+08 SYMADD: Detection of molecular symmetry --------------------------------------- Symmetry test threshold: 5.00E-06 Symmetry point group found: D(oo,h) Centered and Rotated in original atom order ------------------------------------------- 74 0.00000000 0.00000000 0.00000000 1 The following elements were found: X Y Z Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Full group is: D(oo,h) Represented as: D2h * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-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 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u 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 B3u k B2u j B1g i B1u i B2g j B3g k Au 1 QM-QM nuclear repulsion energy : 0.000000000000 Isotopic Masses --------------- W 183.950928 Total mass: 183.950928 amu Natural abundance: 30.670 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 1 label atoms charge prim cont basis ---------------------------------------------------------------------- W 1 74 243 243 L - [24s19p12d9f|24s19p12d9f] ---------------------------------------------------------------------- 243 243 L - large components ---------------------------------------------------------------------- total: 1 74 243 243 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 1s-3s: K.G. Dyall, Theor. Chem. Acc. (2016) 135:128 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, Theor. Chem. Acc. (2016) 135:128 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: 3 1 W x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 Cartesian coordinates in XYZ format (Angstrom) ---------------------------------------------- 1 W 0.0000000000 0.0000000000 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 0 1 1 0 1 0 0 0 Symmetry B3u( 2) 1 W x 1 Symmetry B2u( 3) 2 W y 2 Symmetry B1u( 5) 3 W z 3 This is an atomic calculation. GETLAB: AO-labels ----------------- * Large components: 20 1 L W 1 s 2 L W 1 px 3 L W 1 py 4 L W 1 pz 5 L W 1 dxx 6 L W 1 dxy 7 L W 1 dxz 8 L W 1 dyy 9 L W 1 dyz 10 L W 1 dzz 11 L W 1 fxxx 12 L W 1 fxxy 13 L W 1 fxxz 14 L W 1 fxyy 15 L W 1 fxyz 16 L W 1 fxzz 17 L W 1 fyyy 18 L W 1 fyyz 19 L W 1 fyzz 20 L W 1 fzzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 20 1 L Ag W s 2 L Ag W dxx 3 L Ag W dyy 4 L Ag W dzz 5 L B3uW px 6 L B3uW fxxx 7 L B3uW fxyy 8 L B3uW fxzz 9 L B2uW py 10 L B2uW fxxy 11 L B2uW fyyy 12 L B2uW fyzz 13 L B1gW dxy 14 L B1uW pz 15 L B1uW fxxz 16 L B1uW fyyz 17 L B1uW fzzz 18 L B2gW dxz 19 L B3gW dyz 20 L Au W fxyz * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 46 46 12 46 12 12 9 Number of large orbitals in each symmetry: 60 46 46 12 46 12 12 9 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 24 functions: W s 12 functions: W dxx 12 functions: W dyy 12 functions: W dzz Symmetry B3u( 2) 19 functions: W px 9 functions: W fxxx 9 functions: W fxyy 9 functions: W fxzz Symmetry B2u( 3) 19 functions: W py 9 functions: W fxxy 9 functions: W fyyy 9 functions: W fyzz Symmetry B1g( 4) 12 functions: W dxy Symmetry B1u( 5) 19 functions: W pz 9 functions: W fxxz 9 functions: W fyyz 9 functions: W fzzz Symmetry B2g( 6) 12 functions: W dxz Symmetry B3g( 7) 12 functions: W dyz Symmetry Au ( 8) 9 functions: W fxyz *************************************************************************** *************************** 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 * 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. ************************************************************************** ************************** 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: 2 * Open shell SCF calculation using Average-of-Configuration * Shell specifications: Orbitals #electrons irrep 1 irrep 2 f a alpha ---------- ------- ------- ------- ------- ------- Closed shell 70 15 20 1.0000 1.0000 0.0000 Open shell no. 1 4.00 5 0 0.4000 0.8333 0.2778 ---------------------------------------------------------------------------- Total 74.00 20 20 f is the fraction occupation; a and alpha open shell coupling coefficients. * 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). The final open-shell orbital energies are recalculated with 1.0 scaling, such that all occupied orbital energies correspond to Koopmans' theorem ionization energies. ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-09 Allowed convergence:1.000D-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 : 18 * No quadratic convergent Hartree-Fock * Vector selection based on overlap (dynamic update of overlap-selection matrix) * 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. *************************************************************************** ***************************** Analysis module ***************************** *************************************************************************** Jobs in this run: * Mulliken population analysis =========================================================================== POPINP: Mulliken population analysis =========================================================================== * Gross populations * Label definitions based on SO-labels * Number of spinors analyzed: - Orbitals in fermion ircop E1g :1..oo - Orbitals in fermion ircop E1u :1..oo * Print level: 1 ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* *************************************************************************** ****************** Output from MOLECULE input processing ****************** *************************************************************************** Title Cards ----------- W ATOM smallest basis set Coordinates are entered in Angstroms and converted to atomic units. - Conversion factor : 1 bohr = 0.52917721 A Nuclear Gaussian exponent for atom of charge 74.000 : 1.4813689532D+08 SYMADD: Detection of molecular symmetry --------------------------------------- Symmetry test threshold: 5.00E-06 Symmetry point group found: D(oo,h) Centered and Rotated in original atom order ------------------------------------------- 74 0.00000000 0.00000000 0.00000000 1 The following elements were found: X Y Z Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Full group is: D(oo,h) Represented as: D2h * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-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 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u 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 B3u k B2u j B1g i B1u i B2g j B3g k Au 1 QM-QM nuclear repulsion energy : 0.000000000000 Isotopic Masses --------------- W 183.950928 Total mass: 183.950928 amu Natural abundance: 30.670 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 1 label atoms charge prim cont basis ---------------------------------------------------------------------- W 1 74 243 243 L - [24s19p12d9f|24s19p12d9f] ---------------------------------------------------------------------- 243 243 L - large components 550 550 S - small components ---------------------------------------------------------------------- total: 1 74 793 793 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 1s-3s: K.G. Dyall, Theor. Chem. Acc. (2016) 135:128 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, Theor. Chem. Acc. (2016) 135:128 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: 3 1 W x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 Cartesian coordinates in XYZ format (Angstrom) ---------------------------------------------- 1 W 0.0000000000 0.0000000000 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 0 1 1 0 1 0 0 0 Symmetry B3u( 2) 1 W x 1 Symmetry B2u( 3) 2 W y 2 Symmetry B1u( 5) 3 W z 3 This is an atomic calculation. Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 12(Proj: 12, Lindep: 0) Smin: 0.21E-03 L B1g * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.10E-01 L B2g * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.10E-01 L B3g * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.10E-01 S B3u * Deleted: 12(Proj: 12, Lindep: 0) Smin: 0.92E-07 S B2u * Deleted: 12(Proj: 12, Lindep: 0) Smin: 0.92E-07 S B1u * Deleted: 12(Proj: 12, Lindep: 0) Smin: 0.92E-07 S Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.23E-01 L B3u * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.19E-02 L B2u * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.19E-02 L B1u * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.19E-02 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.37E-01 S Ag * Deleted: 55(Proj: 55, Lindep: 0) Smin: 0.77E-06 S B1g * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.38E-06 S B2g * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.38E-06 S B3g * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.38E-06 ********************************************************************* *** 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 ------------------ The total nonzero charge of the system: 4 factor is : 4.00000000000000 1 .atom-nucleus charge: 74 partial charge: 4.00000000000000 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 1 *** calculate AMFI for atom type 1 with atomic charge 74 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.74.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators charge on the calculated atom: 4 Mean-field summation for electrons #: 70 ...electronic occupation of Yb: [Xe]6s^2 4f^14 **** Written to the file TOSCF for "relscf" **** charge: 74.000 nprimit: 24 19 12 9 closed sh.: 6 4 2 1 open sh.: 0 0 0 0 *** PROGRAM AT34 - ALLIANT - @V *** ----------------------------------- SYMMETRY SPECIES S P D F NUMBER OF BASIS FUNCTIONS: 24 19 12 9 NUMBER OF CLOSED SHELLS : 6 4 2 1 OPEN SHELL OCCUPATION : 0 0 0 0 ### SCF ITERATIONS ### ### NON-RELATIVISTIC APPROX. ### 1. iteration, total energy: 0.000000000000 2. iteration, total energy: -11757.850041303256 3. iteration, total energy: -14577.437864343421 4. iteration, total energy: -14586.333299717684 5. iteration, total energy: -15098.797556020843 6. iteration, total energy: -15266.146792986605 7. iteration, total energy: -15238.427439790026 8. iteration, total energy: -15252.170806074360 9. iteration, total energy: -15260.553427254688 10. iteration, total energy: -15275.892371860249 11. iteration, total energy: -15273.464641908718 12. iteration, total energy: -15275.244107265524 13. iteration, total energy: -15283.344050645690 14. iteration, total energy: -15283.566889659602 15. iteration, total energy: -15283.572048799504 16. iteration, total energy: -15283.572888117536 17. iteration, total energy: -15283.590849243083 18. iteration, total energy: -15283.590850289072 19. iteration, total energy: -15283.590850570094 20. iteration, total energy: -15283.590850247027 21. iteration, total energy: -15283.590851236193 21. iteration, total energy: -15283.590850832063 ### NON-RELATIVISTIC APPROX. ### 21 -0.1528359085D+05 -0.3056697850D+05 0.1528338765D+05 -0.2000013296D+01 ### SCF ITERATIONS ### ### EV APPROX. ### 1. iteration, total energy: -15720.647345302019 2. iteration, total energy: -16122.579528729071 3. iteration, total energy: -16122.876500218335 4. iteration, total energy: -16122.859827208133 5. iteration, total energy: -16123.703105031032 6. iteration, total energy: -16123.705056790659 7. iteration, total energy: -16123.704982211861 8. iteration, total energy: -16123.704857068711 9. iteration, total energy: -16123.706302652103 10. iteration, total energy: -16123.706302095252 11. iteration, total energy: -16123.706302011371 12. iteration, total energy: -16123.706301897826 13. iteration, total energy: -16123.706303537896 14. iteration, total energy: -16123.706303053168 15. iteration, total energy: -16123.706303053332 16. iteration, total energy: -16123.706303053012 17. iteration, total energy: -16123.706303538391 17. iteration, total energy: -16123.706303054070 ### EV OPERATOR RESULT ### 17 -0.1612370630D+05 -0.3440970193D+05 0.1828599563D+05 -0.1881751622D+01 *** AMFIIN: ADDING nucleus 1 with charge 74 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 2.08 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 74.000 : 1.4813689532D+08 SYMADD: Detection of molecular symmetry --------------------------------------- Symmetry test threshold: 5.00E-06 Symmetry point group found: D(oo,h) The following elements were found: X Y Z Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 12(Proj: 12, Lindep: 0) Smin: 0.21E-03 L B1g * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.10E-01 L B2g * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.10E-01 L B3g * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.10E-01 L B3u * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.19E-02 L B2u * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.19E-02 L B1u * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.19E-02 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.37E-01 Output from LINSYM ------------------ Parity MJ Functions(total) Functions(LC) Functions(SC) 1 1/2 48 48 0 1 -3/2 24 24 0 1 5/2 12 12 0 -1 1/2 56 56 0 -1 -3/2 37 37 0 -1 5/2 18 18 0 -1 -7/2 9 9 0 ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 84 120 204 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 84 120 204 >>> Time used in PAMSET is 2.47 seconds ******************************************************************************* *********************** X2C relativistic HF calculation *********************** ******************************************************************************* ########## START ITERATION NO. 1 ########## Wed Jul 26 20:42:25 2017 * REACMO: Coefficients read from file DFCOEF - Total energy: -16146.0759572368206 * Heading :W atom Wed Jul 26 20:42:19 2017 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.73% 19.59% 6.28% 32.93% 1.22800016s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 0.9999996796 4 --> 5 OVERLAP: 0.9999996796 8 --> 6 OVERLAP: 0.9999996518 6 --> 7 OVERLAP: 0.9999996518 7 --> 8 OVERLAP: 0.9999996518 11 --> 10 OVERLAP: 0.9999562574 10 --> 11 OVERLAP: 0.9999562574 14 --> 12 OVERLAP: 0.9999488952 12 --> 13 OVERLAP: 0.9999488952 13 --> 14 OVERLAP: 0.9999488952 17 --> 16 OVERLAP: 0.9120283825 16 --> 17 OVERLAP: 0.9120283825 20 --> 19 OVERLAP: 0.9137268484 19 --> 20 OVERLAP: 0.9137268485 24 --> 22 OVERLAP: 0.8826756800 27 --> 24 OVERLAP: 0.8889512866 22 --> 27 OVERLAP: 0.5187877969 30 --> 29 OVERLAP: 0.9619147347 29 --> 30 OVERLAP: 0.9619147347 32 --> 31 OVERLAP: 0.9663890940 33 --> 32 OVERLAP: 0.9663890940 31 --> 33 OVERLAP: 0.9663890940 44 --> 43 OVERLAP: 0.9999759804 43 --> 44 OVERLAP: 0.9999759804 53 --> 52 OVERLAP: 0.9999999265 52 --> 53 OVERLAP: 0.9999999265 55 --> 54 OVERLAP: 0.9999999309 54 --> 55 OVERLAP: 0.9999999309 61 --> 60 OVERLAP: 0.9999999962 60 --> 61 OVERLAP: 0.9999999962 65 --> 64 OVERLAP: 0.9999999999 64 --> 65 OVERLAP: 0.9999999999 68 --> 66 OVERLAP: 0.9999999999 66 --> 68 OVERLAP: 0.9999999999 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 0.9999996533 5 --> 6 OVERLAP: 0.9999996533 14 --> 11 OVERLAP: 0.9983199880 13 --> 12 OVERLAP: 0.9983199880 15 --> 13 OVERLAP: 0.9983199880 16 --> 14 OVERLAP: 0.9981204097 17 --> 15 OVERLAP: 0.9981204097 19 --> 16 OVERLAP: 0.9981204097 18 --> 17 OVERLAP: 0.9981204097 11 --> 18 OVERLAP: 0.9894009722 12 --> 19 OVERLAP: 0.9894009722 24 --> 21 OVERLAP: 0.6829426544 25 --> 22 OVERLAP: 0.6829426542 28 --> 23 OVERLAP: 0.9165009467 26 --> 24 OVERLAP: 0.9165009467 27 --> 25 OVERLAP: 0.9165009467 30 --> 26 OVERLAP: 0.9164222903 31 --> 27 OVERLAP: 0.9164222903 32 --> 28 OVERLAP: 0.9164222903 23 --> 30 OVERLAP: 0.6826387992 22 --> 31 OVERLAP: 0.7200964508 21 --> 32 OVERLAP: 0.7200964507 34 --> 33 OVERLAP: 0.9084822682 33 --> 34 OVERLAP: 0.9084822682 37 --> 36 OVERLAP: 0.9084799215 38 --> 37 OVERLAP: 0.9084799215 36 --> 38 OVERLAP: 0.9084799215 48 --> 46 OVERLAP: 0.9917500642 46 --> 48 OVERLAP: 0.9917500642 58 --> 57 OVERLAP: 0.9994813564 57 --> 58 OVERLAP: 0.9994813564 65 --> 63 OVERLAP: 0.9999692975 66 --> 64 OVERLAP: 0.9999692975 64 --> 65 OVERLAP: 0.9999692975 63 --> 66 OVERLAP: 0.9999692975 69 --> 68 OVERLAP: 0.9999812992 68 --> 69 OVERLAP: 0.9999812992 72 --> 70 OVERLAP: 0.9999981534 70 --> 71 OVERLAP: 0.9999981534 71 --> 72 OVERLAP: 0.9999981534 76 --> 73 OVERLAP: 0.9999982047 73 --> 75 OVERLAP: 0.9999982047 75 --> 76 OVERLAP: 0.9999982047 79 --> 78 OVERLAP: 0.9999992420 78 --> 79 OVERLAP: 0.9999992420 86 --> 84 OVERLAP: 0.9999999107 84 --> 85 OVERLAP: 0.9999999107 85 --> 86 OVERLAP: 0.9999999107 91 --> 90 OVERLAP: 0.9999999970 92 --> 91 OVERLAP: 0.9999999970 90 --> 92 OVERLAP: 0.9999999970 94 --> 93 OVERLAP: 0.9999999971 96 --> 94 OVERLAP: 0.9999999971 93 --> 96 OVERLAP: 0.9999999971 114 --> 113 OVERLAP: 1.0000000000 113 --> 114 OVERLAP: 1.0000000000 E_HOMO...E_LUMO, symmetry 1: 15 -2.97869 16 -0.11585 17 -0.11585 18 -0.07029 19 -0.07029 20 -0.07029 21 0.00521 E_HOMO...E_LUMO, symmetry 2: 104 -0.03436 105 0.36452 It. 1 -16149.30402381 1.61D+04 0.00D+00 1.72D+00 1.45600000s LL Wed Jul 26 ########## START ITERATION NO. 2 ########## Wed Jul 26 20:42:26 2017 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.44% 19.48% 6.13% 32.59% 1.24000001s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 0.9999972180 4 --> 5 OVERLAP: 0.9999972180 8 --> 6 OVERLAP: 0.9999969092 6 --> 7 OVERLAP: 0.9999969092 7 --> 8 OVERLAP: 0.9999969092 17 --> 16 OVERLAP: 0.9758059619 16 --> 17 OVERLAP: 0.9758059619 19 --> 18 OVERLAP: 0.9785788857 20 --> 19 OVERLAP: 0.9785788857 18 --> 20 OVERLAP: 0.9785788857 24 --> 22 OVERLAP: 0.9734220433 27 --> 24 OVERLAP: 0.9758542387 22 --> 27 OVERLAP: 0.8806716230 30 --> 29 OVERLAP: 0.9909367976 29 --> 30 OVERLAP: 0.9909367976 32 --> 31 OVERLAP: 0.9917561986 33 --> 32 OVERLAP: 0.9917561986 31 --> 33 OVERLAP: 0.9917561986 47 --> 46 OVERLAP: 0.9999923568 46 --> 47 OVERLAP: 0.9999923568 50 --> 48 OVERLAP: 0.9999927880 48 --> 50 OVERLAP: 0.9999927880 56 --> 55 OVERLAP: 0.9999996030 55 --> 56 OVERLAP: 0.9999996030 68 --> 66 OVERLAP: 0.9999999993 66 --> 68 OVERLAP: 0.9999999993 74 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 12 --> 11 OVERLAP: 0.9970014479 13 --> 12 OVERLAP: 0.9970014479 11 --> 13 OVERLAP: 0.9970014479 15 --> 14 OVERLAP: 0.9967846779 16 --> 15 OVERLAP: 0.9967846779 17 --> 16 OVERLAP: 0.9967846779 14 --> 17 OVERLAP: 0.9967846779 24 --> 21 OVERLAP: 0.9161176291 25 --> 22 OVERLAP: 0.9161176292 27 --> 23 OVERLAP: 0.9939362720 26 --> 24 OVERLAP: 0.9939362720 28 --> 25 OVERLAP: 0.9939362720 29 --> 26 OVERLAP: 0.9930279764 30 --> 27 OVERLAP: 0.9930279764 32 --> 28 OVERLAP: 0.9930279764 31 --> 29 OVERLAP: 0.9930279764 23 --> 30 OVERLAP: 0.9966619735 22 --> 31 OVERLAP: 0.9221638845 21 --> 32 OVERLAP: 0.9221638846 34 --> 33 OVERLAP: 0.9882728492 33 --> 34 OVERLAP: 0.9882728492 37 --> 36 OVERLAP: 0.9874048219 38 --> 37 OVERLAP: 0.9874048219 36 --> 38 OVERLAP: 0.9874048219 49 --> 46 OVERLAP: 0.9942090184 46 --> 47 OVERLAP: 0.9942090184 47 --> 49 OVERLAP: 0.9942090184 52 --> 51 OVERLAP: 0.9991238737 51 --> 52 OVERLAP: 0.9991238737 58 --> 57 OVERLAP: 0.9988811679 59 --> 58 OVERLAP: 0.9988811679 57 --> 59 OVERLAP: 0.9988811679 66 --> 63 OVERLAP: 0.9998539580 65 --> 64 OVERLAP: 0.9998539580 64 --> 65 OVERLAP: 0.9998539580 63 --> 66 OVERLAP: 0.9998539580 71 --> 70 OVERLAP: 0.9999875564 72 --> 71 OVERLAP: 0.9999875564 70 --> 72 OVERLAP: 0.9999875564 75 --> 73 OVERLAP: 0.9999878930 76 --> 74 OVERLAP: 0.9999878930 74 --> 75 OVERLAP: 0.9999878930 73 --> 76 OVERLAP: 0.9999878930 79 --> 78 OVERLAP: 0.9999957586 78 --> 79 OVERLAP: 0.9999957586 82 --> 80 OVERLAP: 0.9999993945 80 --> 82 OVERLAP: 0.9999993945 85 --> 83 OVERLAP: 0.9999994123 83 --> 84 OVERLAP: 0.9999994123 86 --> 85 OVERLAP: 0.9999994123 84 --> 86 OVERLAP: 0.9999994123 91 --> 90 OVERLAP: 0.9999999851 90 --> 91 OVERLAP: 0.9999999851 94 --> 93 OVERLAP: 0.9999999859 93 --> 94 OVERLAP: 0.9999999859 96 --> 95 OVERLAP: 0.9999999859 95 --> 96 OVERLAP: 0.9999999859 E_HOMO...E_LUMO, symmetry 1: 15 -3.81305 16 -0.42972 17 -0.42972 18 -0.39302 19 -0.39302 20 -0.39302 21 -0.14716 E_HOMO...E_LUMO, symmetry 2: 104 -0.17396 105 0.22038 >>> Total wall time: 1.31653214s, and total CPU time : 1.25200000s ########## END ITERATION NO. 2 ########## Wed Jul 26 20:42:28 2017 It. 2 -16149.72801014 4.24D-01 -2.13D+00 2.39D+00 1.25200000s LL Wed Jul 26 ########## START ITERATION NO. 3 ########## Wed Jul 26 20:42:28 2017 3 *** Differential density matrix. DCOVLP = 1.0314 3 *** Differential density matrix. DVOVLP( 1) = 0.9868 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.25% 21.92% 6.11% 31.71% 1.02400017s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 17 --> 16 OVERLAP: 0.9978881550 16 --> 17 OVERLAP: 0.9978881550 19 --> 18 OVERLAP: 0.9980421836 20 --> 19 OVERLAP: 0.9980421836 18 --> 20 OVERLAP: 0.9980421836 24 --> 22 OVERLAP: 0.9977665563 26 --> 24 OVERLAP: 0.9979507339 27 --> 26 OVERLAP: 0.9979507339 22 --> 27 OVERLAP: 0.9938799622 30 --> 29 OVERLAP: 0.9988544903 29 --> 30 OVERLAP: 0.9988544903 32 --> 31 OVERLAP: 0.9989116722 33 --> 32 OVERLAP: 0.9989116722 31 --> 33 OVERLAP: 0.9989116722 49 --> 48 OVERLAP: 0.9999969533 48 --> 49 OVERLAP: 0.9999969533 56 --> 55 OVERLAP: 0.9999998247 55 --> 56 OVERLAP: 0.9999998247 68 --> 66 OVERLAP: 0.9999999997 66 --> 68 OVERLAP: 0.9999999997 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 12 --> 11 OVERLAP: 0.9993650898 11 --> 12 OVERLAP: 0.9993650898 15 --> 14 OVERLAP: 0.9993332894 16 --> 15 OVERLAP: 0.9993332894 17 --> 16 OVERLAP: 0.9993332894 14 --> 17 OVERLAP: 0.9993332894 24 --> 21 OVERLAP: 0.9954871293 25 --> 22 OVERLAP: 0.9954871293 27 --> 23 OVERLAP: 0.9995847262 26 --> 24 OVERLAP: 0.9995847262 28 --> 25 OVERLAP: 0.9995847262 29 --> 26 OVERLAP: 0.9995524817 30 --> 27 OVERLAP: 0.9995524817 31 --> 28 OVERLAP: 0.9995524817 32 --> 29 OVERLAP: 0.9995524817 23 --> 30 OVERLAP: 0.9980525351 22 --> 31 OVERLAP: 0.9959153605 21 --> 32 OVERLAP: 0.9959153605 34 --> 33 OVERLAP: 0.9987970952 33 --> 34 OVERLAP: 0.9987970952 37 --> 36 OVERLAP: 0.9987512060 38 --> 37 OVERLAP: 0.9987512060 36 --> 38 OVERLAP: 0.9987512060 42 --> 41 OVERLAP: 0.9990857968 41 --> 42 OVERLAP: 0.9990857968 45 --> 43 OVERLAP: 0.9990523103 43 --> 45 OVERLAP: 0.9990523103 49 --> 46 OVERLAP: 0.9990522140 46 --> 47 OVERLAP: 0.9990522140 47 --> 49 OVERLAP: 0.9990522140 52 --> 51 OVERLAP: 0.9998218529 51 --> 52 OVERLAP: 0.9998218529 57 --> 56 OVERLAP: 0.9997141500 58 --> 57 OVERLAP: 0.9997141500 59 --> 58 OVERLAP: 0.9997141500 56 --> 59 OVERLAP: 0.9997141500 61 --> 60 OVERLAP: 0.9999475554 62 --> 61 OVERLAP: 0.9999475554 60 --> 62 OVERLAP: 0.9999475554 66 --> 63 OVERLAP: 0.9999481835 63 --> 65 OVERLAP: 0.9999481835 65 --> 66 OVERLAP: 0.9999481835 72 --> 70 OVERLAP: 0.9999947268 70 --> 72 OVERLAP: 0.9999947268 76 --> 73 OVERLAP: 0.9999948606 75 --> 74 OVERLAP: 0.9999948606 74 --> 75 OVERLAP: 0.9999948606 73 --> 76 OVERLAP: 0.9999948606 79 --> 78 OVERLAP: 0.9999982204 78 --> 79 OVERLAP: 0.9999982204 82 --> 81 OVERLAP: 0.9999997273 81 --> 82 OVERLAP: 0.9999997273 86 --> 85 OVERLAP: 0.9999997360 85 --> 86 OVERLAP: 0.9999997360 92 --> 91 OVERLAP: 0.9999999935 91 --> 92 OVERLAP: 0.9999999935 95 --> 93 OVERLAP: 0.9999999938 96 --> 95 OVERLAP: 0.9999999938 93 --> 96 OVERLAP: 0.9999999938 E_HOMO...E_LUMO, symmetry 1: 15 -3.59865 16 -0.33094 17 -0.33094 18 -0.29604 19 -0.29604 20 -0.29604 21 -0.11738 E_HOMO...E_LUMO, symmetry 2: 104 -0.15721 105 0.24212 >>> Total wall time: 1.06717801s, and total CPU time : 1.04400000s ########## END ITERATION NO. 3 ########## Wed Jul 26 20:42:29 2017 It. 3 -16149.70745621 -2.06D-02 2.25D+00 3.13D+00 DIIS 2 1.04400000s LL Wed Jul 26 ########## START ITERATION NO. 4 ########## Wed Jul 26 20:42:29 2017 4 *** Differential density matrix. DCOVLP = 0.9841 4 *** Differential density matrix. DVOVLP( 1) = 0.9845 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.90% 23.16% 6.39% 31.72% 0.96000004s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 24 --> 22 OVERLAP: 0.9999179200 27 --> 24 OVERLAP: 0.9999135601 22 --> 27 OVERLAP: 0.9994345331 33 --> 32 OVERLAP: 0.9999483380 32 --> 33 OVERLAP: 0.9999483380 35 --> 34 OVERLAP: 0.9999952972 34 --> 35 OVERLAP: 0.9999952972 38 --> 36 OVERLAP: 0.9999956031 36 --> 37 OVERLAP: 0.9999956031 37 --> 38 OVERLAP: 0.9999956031 49 --> 48 OVERLAP: 0.9999999973 48 --> 49 OVERLAP: 0.9999999973 56 --> 55 OVERLAP: 0.9999999997 55 --> 56 OVERLAP: 0.9999999997 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 66 --> 67 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 0.9999999987 5 --> 6 OVERLAP: 0.9999999987 13 --> 11 OVERLAP: 0.9999937787 11 --> 13 OVERLAP: 0.9999937787 18 --> 14 OVERLAP: 0.9999933605 19 --> 15 OVERLAP: 0.9999933605 14 --> 18 OVERLAP: 0.9999830186 15 --> 19 OVERLAP: 0.9999830186 24 --> 21 OVERLAP: 0.9997801106 25 --> 22 OVERLAP: 0.9997801106 28 --> 23 OVERLAP: 0.9999710981 27 --> 24 OVERLAP: 0.9999710981 26 --> 25 OVERLAP: 0.9999710981 30 --> 26 OVERLAP: 0.9999709734 31 --> 27 OVERLAP: 0.9999709734 32 --> 28 OVERLAP: 0.9999709734 23 --> 30 OVERLAP: 0.9994152454 22 --> 31 OVERLAP: 0.9998053627 21 --> 32 OVERLAP: 0.9998053627 37 --> 36 OVERLAP: 0.9999461651 39 --> 37 OVERLAP: 0.9999461651 36 --> 39 OVERLAP: 0.9999461651 42 --> 41 OVERLAP: 0.9999547099 41 --> 42 OVERLAP: 0.9999547099 49 --> 46 OVERLAP: 0.9999740980 46 --> 47 OVERLAP: 0.9999740980 47 --> 49 OVERLAP: 0.9999740980 52 --> 51 OVERLAP: 0.9999965669 51 --> 52 OVERLAP: 0.9999965669 58 --> 57 OVERLAP: 0.9999968276 59 --> 58 OVERLAP: 0.9999968276 57 --> 59 OVERLAP: 0.9999968276 65 --> 63 OVERLAP: 0.9999998386 66 --> 64 OVERLAP: 0.9999998386 64 --> 65 OVERLAP: 0.9999998386 63 --> 66 OVERLAP: 0.9999998386 71 --> 70 OVERLAP: 0.9999999953 72 --> 71 OVERLAP: 0.9999999953 70 --> 72 OVERLAP: 0.9999999953 75 --> 73 OVERLAP: 0.9999999954 76 --> 74 OVERLAP: 0.9999999954 74 --> 75 OVERLAP: 0.9999999954 73 --> 76 OVERLAP: 0.9999999954 82 --> 80 OVERLAP: 0.9999999997 80 --> 82 OVERLAP: 0.9999999997 84 --> 83 OVERLAP: 0.9999999997 83 --> 84 OVERLAP: 0.9999999997 86 --> 85 OVERLAP: 0.9999999997 85 --> 86 OVERLAP: 0.9999999997 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 95 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 94 --> 96 OVERLAP: 1.0000000000 E_HOMO...E_LUMO, symmetry 1: 15 -3.54674 16 -0.30710 17 -0.30710 18 -0.27288 19 -0.27288 20 -0.27288 21 -0.11092 E_HOMO...E_LUMO, symmetry 2: 104 -0.15292 105 0.24675 >>> Total wall time: 1.06127882s, and total CPU time : 0.97600000s ########## END ITERATION NO. 4 ########## Wed Jul 26 20:42:30 2017 It. 4 -16149.94728177 2.40D-01 -1.10D+00 2.22D-01 DIIS 3 0.97600000s LL Wed Jul 26 ########## START ITERATION NO. 5 ########## Wed Jul 26 20:42:30 2017 5 *** Differential density matrix. DCOVLP = 0.9973 5 *** Differential density matrix. DVOVLP( 1) = 0.9978 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.33% 26.76% 5.71% 29.75% 1.20000029s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 0.9999999987 10 --> 11 OVERLAP: 0.9999999987 14 --> 12 OVERLAP: 0.9999999992 12 --> 13 OVERLAP: 0.9999999992 13 --> 14 OVERLAP: 0.9999999992 23 --> 22 OVERLAP: 0.9999871283 24 --> 23 OVERLAP: 0.9999871283 25 --> 24 OVERLAP: 0.9999940306 26 --> 25 OVERLAP: 0.9999940306 27 --> 26 OVERLAP: 0.9999940306 22 --> 27 OVERLAP: 0.9999923467 30 --> 29 OVERLAP: 0.9999999586 29 --> 30 OVERLAP: 0.9999999586 32 --> 31 OVERLAP: 0.9999999298 33 --> 32 OVERLAP: 0.9999999298 31 --> 33 OVERLAP: 0.9999999298 37 --> 36 OVERLAP: 0.9999999988 36 --> 37 OVERLAP: 0.9999999988 41 --> 40 OVERLAP: 0.9999999998 40 --> 41 OVERLAP: 0.9999999998 44 --> 42 OVERLAP: 0.9999999998 42 --> 43 OVERLAP: 0.9999999998 43 --> 44 OVERLAP: 0.9999999998 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 68 --> 66 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 16 --> 14 OVERLAP: 0.9999999674 17 --> 15 OVERLAP: 0.9999999674 19 --> 16 OVERLAP: 0.9999999674 18 --> 17 OVERLAP: 0.9999999674 14 --> 18 OVERLAP: 0.9999999514 15 --> 19 OVERLAP: 0.9999999514 24 --> 21 OVERLAP: 0.9999481241 25 --> 22 OVERLAP: 0.9999481241 27 --> 23 OVERLAP: 0.9999996308 26 --> 24 OVERLAP: 0.9999996308 28 --> 25 OVERLAP: 0.9999996308 29 --> 26 OVERLAP: 0.9999994192 30 --> 27 OVERLAP: 0.9999994192 32 --> 28 OVERLAP: 0.9999994192 31 --> 29 OVERLAP: 0.9999994192 23 --> 30 OVERLAP: 0.9998768126 22 --> 31 OVERLAP: 0.9999483343 21 --> 32 OVERLAP: 0.9999483343 35 --> 33 OVERLAP: 0.9999996207 33 --> 34 OVERLAP: 0.9999996207 34 --> 35 OVERLAP: 0.9999996207 39 --> 36 OVERLAP: 0.9999994170 38 --> 37 OVERLAP: 0.9999994170 36 --> 38 OVERLAP: 0.9999994170 37 --> 39 OVERLAP: 0.9999994170 45 --> 43 OVERLAP: 0.9999999871 43 --> 44 OVERLAP: 0.9999999871 44 --> 45 OVERLAP: 0.9999999871 49 --> 46 OVERLAP: 0.9999999886 46 --> 47 OVERLAP: 0.9999999886 47 --> 48 OVERLAP: 0.9999999886 48 --> 49 OVERLAP: 0.9999999886 52 --> 51 OVERLAP: 0.9999999987 51 --> 52 OVERLAP: 0.9999999987 54 --> 53 OVERLAP: 0.9999999986 53 --> 54 OVERLAP: 0.9999999986 58 --> 56 OVERLAP: 0.9999999984 59 --> 58 OVERLAP: 0.9999999984 56 --> 59 OVERLAP: 0.9999999984 61 --> 60 OVERLAP: 0.9999999997 62 --> 61 OVERLAP: 0.9999999997 60 --> 62 OVERLAP: 0.9999999997 66 --> 63 OVERLAP: 0.9999999997 63 --> 64 OVERLAP: 0.9999999997 64 --> 66 OVERLAP: 0.9999999997 71 --> 70 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 70 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 76 --> 74 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 74 --> 76 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 81 --> 82 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 86 --> 85 OVERLAP: 1.0000000000 84 --> 86 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 108 --> 107 OVERLAP: 1.0000000000 107 --> 108 OVERLAP: 1.0000000000 E_HOMO...E_LUMO, symmetry 1: 15 -3.55328 16 -0.31369 17 -0.31369 18 -0.27992 19 -0.27992 20 -0.27992 21 -0.11454 E_HOMO...E_LUMO, symmetry 2: 104 -0.15448 105 0.24330 >>> Total wall time: 1.28282309s, and total CPU time : 1.22000000s ########## END ITERATION NO. 5 ########## Wed Jul 26 20:42:31 2017 It. 5 -16149.95023667 2.95D-03 -1.07D-01 1.07D-02 DIIS 4 1.22000000s LL Wed Jul 26 ########## START ITERATION NO. 6 ########## Wed Jul 26 20:42:31 2017 6 *** Differential density matrix. DCOVLP = 0.9998 6 *** Differential density matrix. DVOVLP( 1) = 1.0014 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.77% 30.38% 5.54% 28.25% 1.17999935s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 14 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 13 --> 14 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 0.9999970564 27 --> 24 OVERLAP: 0.9999990099 22 --> 27 OVERLAP: 0.9999989560 35 --> 34 OVERLAP: 0.9999999996 34 --> 35 OVERLAP: 0.9999999996 38 --> 36 OVERLAP: 0.9999999997 36 --> 37 OVERLAP: 0.9999999997 37 --> 38 OVERLAP: 0.9999999997 41 --> 40 OVERLAP: 1.0000000000 40 --> 41 OVERLAP: 1.0000000000 44 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 50 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 55 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 68 --> 66 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 0.9999999993 13 --> 12 OVERLAP: 0.9999999993 11 --> 13 OVERLAP: 0.9999999993 16 --> 14 OVERLAP: 0.9999999997 17 --> 15 OVERLAP: 0.9999999997 18 --> 16 OVERLAP: 0.9999999997 19 --> 17 OVERLAP: 0.9999999997 14 --> 18 OVERLAP: 0.9999999850 15 --> 19 OVERLAP: 0.9999999850 24 --> 21 OVERLAP: 0.9999898876 25 --> 22 OVERLAP: 0.9999898876 26 --> 23 OVERLAP: 0.9999999665 27 --> 24 OVERLAP: 0.9999999665 28 --> 25 OVERLAP: 0.9999999665 30 --> 26 OVERLAP: 0.9999999405 32 --> 27 OVERLAP: 0.9999999405 31 --> 28 OVERLAP: 0.9999999405 23 --> 30 OVERLAP: 0.9999704039 22 --> 31 OVERLAP: 0.9999899025 21 --> 32 OVERLAP: 0.9999899025 35 --> 33 OVERLAP: 0.9999999659 33 --> 34 OVERLAP: 0.9999999659 34 --> 35 OVERLAP: 0.9999999659 38 --> 36 OVERLAP: 0.9999999400 36 --> 38 OVERLAP: 0.9999999400 44 --> 43 OVERLAP: 0.9999999991 43 --> 44 OVERLAP: 0.9999999991 49 --> 46 OVERLAP: 0.9999999968 46 --> 47 OVERLAP: 0.9999999968 47 --> 48 OVERLAP: 0.9999999968 48 --> 49 OVERLAP: 0.9999999968 52 --> 51 OVERLAP: 0.9999999996 51 --> 52 OVERLAP: 0.9999999996 54 --> 53 OVERLAP: 0.9999999997 53 --> 54 OVERLAP: 0.9999999998 59 --> 56 OVERLAP: 0.9999999998 58 --> 57 OVERLAP: 0.9999999998 56 --> 58 OVERLAP: 0.9999999998 57 --> 59 OVERLAP: 0.9999999998 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 64 --> 63 OVERLAP: 1.0000000000 66 --> 64 OVERLAP: 1.0000000000 63 --> 65 OVERLAP: 1.0000000000 65 --> 66 OVERLAP: 1.0000000000 72 --> 70 OVERLAP: 1.0000000000 70 --> 72 OVERLAP: 1.0000000000 76 --> 75 OVERLAP: 1.0000000000 75 --> 76 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 86 --> 84 OVERLAP: 1.0000000000 84 --> 86 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 95 --> 93 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 E_HOMO...E_LUMO, symmetry 1: 15 -3.55552 16 -0.31624 17 -0.31624 18 -0.28269 19 -0.28269 20 -0.28269 21 -0.11615 E_HOMO...E_LUMO, symmetry 2: 104 -0.15508 105 0.24175 >>> Total wall time: 1.26392388s, and total CPU time : 1.20400000s ########## END ITERATION NO. 6 ########## Wed Jul 26 20:42:32 2017 It. 6 -16149.95038238 1.46D-04 -1.42D-03 4.41D-03 DIIS 5 1.20400000s LL Wed Jul 26 ########## START ITERATION NO. 7 ########## Wed Jul 26 20:42:32 2017 7 *** Differential density matrix. DCOVLP = 0.9999 7 *** Differential density matrix. DVOVLP( 1) = 1.0006 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.16% 32.48% 5.14% 27.15% 0.97999954s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 0.9999999377 16 --> 17 OVERLAP: 0.9999999377 19 --> 18 OVERLAP: 0.9999999910 20 --> 19 OVERLAP: 0.9999999910 18 --> 20 OVERLAP: 0.9999999910 24 --> 22 OVERLAP: 0.9999999385 27 --> 24 OVERLAP: 0.9999999910 22 --> 27 OVERLAP: 0.9999999967 33 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 41 --> 40 OVERLAP: 1.0000000000 40 --> 41 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 50 --> 48 OVERLAP: 1.0000000000 48 --> 50 OVERLAP: 1.0000000000 53 --> 52 OVERLAP: 1.0000000000 52 --> 53 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 68 --> 66 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 13 --> 11 OVERLAP: 0.9999999998 11 --> 13 OVERLAP: 0.9999999998 18 --> 14 OVERLAP: 0.9999999998 19 --> 15 OVERLAP: 0.9999999998 17 --> 16 OVERLAP: 0.9999999998 16 --> 17 OVERLAP: 0.9999999998 14 --> 18 OVERLAP: 0.9999999990 15 --> 19 OVERLAP: 0.9999999990 24 --> 21 OVERLAP: 0.9999998707 25 --> 22 OVERLAP: 0.9999998707 27 --> 23 OVERLAP: 0.9999999999 26 --> 24 OVERLAP: 0.9999999999 28 --> 25 OVERLAP: 0.9999999999 29 --> 26 OVERLAP: 0.9999999999 30 --> 27 OVERLAP: 0.9999999999 31 --> 28 OVERLAP: 0.9999999999 32 --> 29 OVERLAP: 0.9999999999 23 --> 30 OVERLAP: 0.9999993874 22 --> 31 OVERLAP: 0.9999998707 21 --> 32 OVERLAP: 0.9999998707 35 --> 33 OVERLAP: 0.9999999996 33 --> 34 OVERLAP: 0.9999999996 34 --> 35 OVERLAP: 0.9999999996 39 --> 36 OVERLAP: 0.9999999995 36 --> 38 OVERLAP: 0.9999999995 38 --> 39 OVERLAP: 0.9999999995 42 --> 41 OVERLAP: 0.9999999990 41 --> 42 OVERLAP: 0.9999999990 45 --> 43 OVERLAP: 0.9999999998 43 --> 44 OVERLAP: 0.9999999998 44 --> 45 OVERLAP: 0.9999999998 49 --> 46 OVERLAP: 0.9999999996 46 --> 49 OVERLAP: 0.9999999996 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 57 --> 56 OVERLAP: 1.0000000000 56 --> 57 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 66 --> 63 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 63 --> 66 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 70 --> 72 OVERLAP: 1.0000000000 76 --> 75 OVERLAP: 1.0000000000 75 --> 76 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 81 --> 82 OVERLAP: 1.0000000000 86 --> 84 OVERLAP: 1.0000000000 84 --> 86 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 E_HOMO...E_LUMO, symmetry 1: 15 -3.55563 16 -0.31649 17 -0.31649 18 -0.28296 19 -0.28296 20 -0.28296 21 -0.11633 E_HOMO...E_LUMO, symmetry 2: 104 -0.15512 105 0.24157 >>> Total wall time: 1.06154490s, and total CPU time : 1.00000000s ########## END ITERATION NO. 7 ########## Wed Jul 26 20:42:33 2017 It. 7 -16149.95040307 2.07D-05 -1.74D-03 6.81D-04 DIIS 6 1.00000000s LL Wed Jul 26 ########## START ITERATION NO. 8 ########## Wed Jul 26 20:42:33 2017 8 *** Differential density matrix. DCOVLP = 1.0000 8 *** Differential density matrix. DVOVLP( 1) = 1.0001 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.55% 36.04% 5.03% 25.83% 0.96399975s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 24 --> 22 OVERLAP: 0.9999999999 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 55 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 68 --> 66 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 73 --> 72 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 13 --> 11 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 16 --> 14 OVERLAP: 1.0000000000 17 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 18 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 24 --> 21 OVERLAP: 1.0000000000 25 --> 22 OVERLAP: 1.0000000000 26 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 28 --> 25 OVERLAP: 1.0000000000 29 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 30 --> 28 OVERLAP: 1.0000000000 32 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 22 --> 31 OVERLAP: 1.0000000000 21 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 58 --> 56 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 56 --> 59 OVERLAP: 1.0000000000 65 --> 63 OVERLAP: 1.0000000000 66 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 63 --> 66 OVERLAP: 1.0000000000 72 --> 70 OVERLAP: 1.0000000000 70 --> 72 OVERLAP: 1.0000000000 76 --> 73 OVERLAP: 1.0000000000 75 --> 74 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 74 --> 76 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 86 --> 84 OVERLAP: 1.0000000000 84 --> 86 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 E_HOMO...E_LUMO, symmetry 1: 15 -3.55564 16 -0.31650 17 -0.31650 18 -0.28297 19 -0.28297 20 -0.28297 21 -0.11633 E_HOMO...E_LUMO, symmetry 2: 104 -0.15512 105 0.24157 >>> Total wall time: 1.04821205s, and total CPU time : 0.98800000s ########## END ITERATION NO. 8 ########## Wed Jul 26 20:42:34 2017 It. 8 -16149.95040342 3.47D-07 -3.80D-04 7.83D-05 DIIS 7 0.98800000s LL Wed Jul 26 ########## START ITERATION NO. 9 ########## Wed Jul 26 20:42:34 2017 9 *** Differential density matrix. DCOVLP = 1.0000 9 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 5.33% 45.84% 4.48% 21.76% 0.96000004s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 7 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 14 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 13 --> 14 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 68 --> 66 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 13 --> 11 OVERLAP: 1.0000000000 11 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 18 --> 15 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 24 --> 21 OVERLAP: 1.0000000000 25 --> 22 OVERLAP: 1.0000000000 27 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 28 --> 25 OVERLAP: 1.0000000000 29 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 32 --> 28 OVERLAP: 1.0000000000 31 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 22 --> 31 OVERLAP: 1.0000000000 21 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 49 --> 47 OVERLAP: 1.0000000000 46 --> 48 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 59 --> 57 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 66 --> 63 OVERLAP: 1.0000000000 63 --> 66 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 70 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 76 --> 74 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 74 --> 76 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 86 --> 84 OVERLAP: 1.0000000000 83 --> 86 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 108 --> 107 OVERLAP: 1.0000000000 107 --> 108 OVERLAP: 1.0000000000 E_HOMO...E_LUMO, symmetry 1: 15 -3.55563 16 -0.31649 17 -0.31649 18 -0.28297 19 -0.28297 20 -0.28297 21 -0.11633 E_HOMO...E_LUMO, symmetry 2: 104 -0.15512 105 0.24157 >>> Total wall time: 1.04129481s, and total CPU time : 0.98000000s ########## END ITERATION NO. 9 ########## Wed Jul 26 20:42:35 2017 It. 9 -16149.95040342 4.18D-10 3.24D-05 4.89D-06 DIIS 8 0.98000000s LL Wed Jul 26 ########## START ITERATION NO. 10 ########## Wed Jul 26 20:42:35 2017 10 *** Differential density matrix. DCOVLP = 1.0000 10 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 7.05% 52.77% 4.00% 18.63% 0.88800049s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 14 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 13 --> 14 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 23 --> 22 OVERLAP: 1.0000000000 24 --> 23 OVERLAP: 1.0000000000 25 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 44 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 53 --> 52 OVERLAP: 1.0000000000 52 --> 53 OVERLAP: 1.0000000000 56 --> 54 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 68 --> 66 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 16 --> 14 OVERLAP: 1.0000000000 17 --> 15 OVERLAP: 1.0000000000 18 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 24 --> 21 OVERLAP: 1.0000000000 25 --> 22 OVERLAP: 1.0000000000 26 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 28 --> 25 OVERLAP: 1.0000000000 30 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 29 --> 28 OVERLAP: 1.0000000000 32 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 22 --> 31 OVERLAP: 1.0000000000 21 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 57 --> 56 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 56 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 64 --> 63 OVERLAP: 1.0000000000 66 --> 64 OVERLAP: 1.0000000000 63 --> 66 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 81 --> 82 OVERLAP: 1.0000000000 86 --> 83 OVERLAP: 1.0000000000 83 --> 86 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 90 --> 91 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 E_HOMO...E_LUMO, symmetry 1: 15 -3.55563 16 -0.31649 17 -0.31649 18 -0.28297 19 -0.28297 20 -0.28297 21 -0.11633 E_HOMO...E_LUMO, symmetry 2: 104 -0.15512 105 0.24157 >>> Total wall time: 0.92866516s, and total CPU time : 0.90400000s ########## END ITERATION NO. 10 ########## Wed Jul 26 20:42:36 2017 It. 10 -16149.95040342 -2.18D-11 -2.50D-06 6.68D-07 DIIS 9 0.90400000s LL Wed Jul 26 ########## START ITERATION NO. 11 ########## Wed Jul 26 20:42:36 2017 11 *** Differential density matrix. DCOVLP = 1.0000 11 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 7.91% 57.88% 3.76% 16.65% 0.82000065s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 14 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 13 --> 14 OVERLAP: 1.0000000000 23 --> 22 OVERLAP: 1.0000000000 24 --> 23 OVERLAP: 1.0000000000 25 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 53 --> 52 OVERLAP: 1.0000000000 52 --> 53 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 68 --> 66 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 13 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 16 --> 14 OVERLAP: 1.0000000000 18 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 24 --> 21 OVERLAP: 1.0000000000 25 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 29 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 32 --> 28 OVERLAP: 1.0000000000 31 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 22 --> 31 OVERLAP: 1.0000000000 21 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 48 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 57 --> 56 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 56 --> 59 OVERLAP: 1.0000000000 62 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 64 --> 63 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 66 --> 65 OVERLAP: 1.0000000000 63 --> 66 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 85 --> 83 OVERLAP: 1.0000000000 86 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 83 --> 86 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 E_HOMO...E_LUMO, symmetry 1: 15 -3.55563 16 -0.31649 17 -0.31649 18 -0.28297 19 -0.28297 20 -0.28297 21 -0.11633 E_HOMO...E_LUMO, symmetry 2: 104 -0.15512 105 0.24157 >>> Total wall time: 0.92234707s, and total CPU time : 0.84000000s ########## END ITERATION NO. 11 ########## Wed Jul 26 20:42:37 2017 It. 11 -16149.95040342 3.27D-11 3.13D-07 1.03D-07 DIIS 9 0.84000000s LL Wed Jul 26 ########## START ITERATION NO. 12 ########## Wed Jul 26 20:42:37 2017 12 *** Differential density matrix. DCOVLP = 1.0000 12 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 11.15% 62.94% 3.42% 14.24% 0.83600044s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 19 --> 18 OVERLAP: 1.0000000000 20 --> 19 OVERLAP: 1.0000000000 18 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 31 --> 33 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 55 --> 56 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 62 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 68 --> 66 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 18 --> 14 OVERLAP: 1.0000000000 19 --> 15 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 24 --> 21 OVERLAP: 1.0000000000 25 --> 22 OVERLAP: 1.0000000000 27 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 28 --> 25 OVERLAP: 1.0000000000 29 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 32 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 22 --> 31 OVERLAP: 1.0000000000 21 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 57 --> 56 OVERLAP: 1.0000000000 59 --> 57 OVERLAP: 1.0000000000 56 --> 59 OVERLAP: 1.0000000000 62 --> 60 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 63 OVERLAP: 1.0000000000 66 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 63 --> 66 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 76 --> 74 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 74 --> 76 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 86 --> 84 OVERLAP: 1.0000000000 83 --> 86 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 E_HOMO...E_LUMO, symmetry 1: 15 -3.55563 16 -0.31649 17 -0.31649 18 -0.28297 19 -0.28297 20 -0.28297 21 -0.11633 E_HOMO...E_LUMO, symmetry 2: 104 -0.15512 105 0.24157 >>> Total wall time: 0.87169504s, and total CPU time : 0.84800000s ########## END ITERATION NO. 12 ########## Wed Jul 26 20:42:38 2017 It. 12 -16149.95040342 -2.18D-11 -5.46D-08 1.00D-08 DIIS 6 0.84800000s LL Wed Jul 26 ########## START ITERATION NO. 13 ########## Wed Jul 26 20:42:38 2017 13 *** Differential density matrix. DCOVLP = 1.0000 13 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 20.02% 66.54% 3.56% 12.53% 0.68400002s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 20 --> 19 OVERLAP: 1.0000000000 18 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 25 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 53 --> 52 OVERLAP: 1.0000000000 52 --> 53 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 67 --> 68 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 13 --> 11 OVERLAP: 1.0000000000 11 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 18 --> 14 OVERLAP: 1.0000000000 19 --> 15 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 24 --> 21 OVERLAP: 1.0000000000 25 --> 22 OVERLAP: 1.0000000000 27 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 28 --> 25 OVERLAP: 1.0000000000 29 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 32 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 22 --> 31 OVERLAP: 1.0000000000 21 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 59 --> 56 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 57 --> 58 OVERLAP: 1.0000000000 56 --> 59 OVERLAP: 1.0000000000 62 --> 60 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 63 OVERLAP: 1.0000000000 66 --> 65 OVERLAP: 1.0000000000 63 --> 66 OVERLAP: 1.0000000000 76 --> 74 OVERLAP: 1.0000000000 74 --> 75 OVERLAP: 1.0000000000 75 --> 76 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 86 --> 84 OVERLAP: 1.0000000000 84 --> 86 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 E_HOMO...E_LUMO, symmetry 1: 15 -3.55563 16 -0.31649 17 -0.31649 18 -0.28297 19 -0.28297 20 -0.28297 21 -0.11633 E_HOMO...E_LUMO, symmetry 2: 104 -0.15512 105 0.24157 >>> Total wall time: 0.78197002s, and total CPU time : 0.70000000s ########## END ITERATION NO. 13 ########## Wed Jul 26 20:42:39 2017 It. 13 -16149.95040342 4.55D-11 4.64D-09 2.88D-09 DAMP 25% 0.70000000s LL Wed Jul 26 ########## START ITERATION NO. 14 ########## Wed Jul 26 20:42:39 2017 14 *** Differential density matrix. DCOVLP = 1.0000 14 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 23.09% 67.47% 3.58% 12.15% 0.69599915s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 25 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 53 --> 52 OVERLAP: 1.0000000000 52 --> 53 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 68 --> 66 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 13 --> 11 OVERLAP: 1.0000000000 11 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 18 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 24 --> 21 OVERLAP: 1.0000000000 25 --> 22 OVERLAP: 1.0000000000 27 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 28 --> 25 OVERLAP: 1.0000000000 29 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 32 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 22 --> 31 OVERLAP: 1.0000000000 21 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 37 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 58 --> 56 OVERLAP: 1.0000000000 59 --> 57 OVERLAP: 1.0000000000 56 --> 58 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 62 --> 60 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 66 --> 63 OVERLAP: 1.0000000000 63 --> 66 OVERLAP: 1.0000000000 76 --> 74 OVERLAP: 1.0000000000 74 --> 76 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 86 --> 84 OVERLAP: 1.0000000000 84 --> 86 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 E_HOMO...E_LUMO, symmetry 1: 15 -3.55563 16 -0.31649 17 -0.31649 18 -0.28297 19 -0.28297 20 -0.28297 21 -0.11633 E_HOMO...E_LUMO, symmetry 2: 104 -0.15512 105 0.24157 >>> Total wall time: 0.77576089s, and total CPU time : 0.71600000s ########## END ITERATION NO. 14 ########## Wed Jul 26 20:42:40 2017 It. 14 -16149.95040342 1.82D-12 -8.28D-09 3.94D-09 DAMP 25% 0.71600000s LL Wed Jul 26 ########## START ITERATION NO. 15 ########## Wed Jul 26 20:42:40 2017 15 *** Differential density matrix. DCOVLP = 1.0000 15 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 23.09% 67.69% 3.79% 12.18% 0.81200027s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 7 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 14 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 13 --> 14 OVERLAP: 1.0000000000 20 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 41 --> 40 OVERLAP: 1.0000000000 40 --> 41 OVERLAP: 1.0000000000 53 --> 52 OVERLAP: 1.0000000000 52 --> 53 OVERLAP: 1.0000000000 56 --> 54 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 68 --> 66 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 13 --> 11 OVERLAP: 1.0000000000 11 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 18 --> 14 OVERLAP: 1.0000000000 19 --> 15 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 24 --> 21 OVERLAP: 1.0000000000 25 --> 22 OVERLAP: 1.0000000000 27 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 28 --> 25 OVERLAP: 1.0000000000 29 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 32 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 22 --> 31 OVERLAP: 1.0000000000 21 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 59 --> 56 OVERLAP: 1.0000000000 56 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 62 --> 60 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 63 OVERLAP: 1.0000000000 66 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 63 --> 66 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 76 --> 74 OVERLAP: 1.0000000000 73 --> 76 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 86 --> 84 OVERLAP: 1.0000000000 84 --> 86 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 99 --> 98 OVERLAP: 1.0000000000 98 --> 99 OVERLAP: 1.0000000000 114 --> 113 OVERLAP: 1.0000000000 113 --> 114 OVERLAP: 1.0000000000 E_HOMO...E_LUMO, symmetry 1: 15 -3.55563 16 -0.31649 17 -0.31649 18 -0.28297 19 -0.28297 20 -0.28297 21 -0.11633 E_HOMO...E_LUMO, symmetry 2: 104 -0.15512 105 0.24157 >>> Total wall time: 0.85032105s, and total CPU time : 0.82800000s ########## END ITERATION NO. 15 ########## Wed Jul 26 20:42:41 2017 It. 15 -16149.95040342 -1.78D-10 1.29D-08 3.32D-09 DAMP 25% 0.82800000s LL Wed Jul 26 ########## START ITERATION NO. 16 ########## Wed Jul 26 20:42:41 2017 16 *** Differential density matrix. DCOVLP = 1.0000 16 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 24.70% 67.61% 4.21% 12.40% 0.69199944s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 14 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 13 --> 14 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 41 --> 40 OVERLAP: 1.0000000000 40 --> 41 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 56 --> 54 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 68 --> 66 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 18 --> 14 OVERLAP: 1.0000000000 19 --> 15 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 24 --> 21 OVERLAP: 1.0000000000 25 --> 22 OVERLAP: 1.0000000000 27 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 28 --> 25 OVERLAP: 1.0000000000 29 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 32 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 22 --> 31 OVERLAP: 1.0000000000 21 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 59 --> 56 OVERLAP: 1.0000000000 56 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 62 --> 60 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 66 --> 63 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 63 --> 66 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 76 --> 74 OVERLAP: 1.0000000000 73 --> 76 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 86 --> 84 OVERLAP: 1.0000000000 83 --> 86 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 E_HOMO...E_LUMO, symmetry 1: 15 -3.55563 16 -0.31649 17 -0.31649 18 -0.28297 19 -0.28297 20 -0.28297 21 -0.11633 E_HOMO...E_LUMO, symmetry 2: 104 -0.15512 105 0.24157 >>> Total wall time: 0.74228692s, and total CPU time : 0.70400000s ########## END ITERATION NO. 16 ########## Wed Jul 26 20:42:41 2017 It. 16 -16149.95040342 1.29D-10 2.96D-08 3.28D-09 DAMP 25% 0.70400000s LL Wed Jul 26 ########## START ITERATION NO. 17 ########## Wed Jul 26 20:42:41 2017 17 *** Differential density matrix. DCOVLP = 1.0000 17 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 27.34% 65.97% 4.33% 12.81% 0.64400101s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 7 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 14 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 13 --> 14 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 20 --> 19 OVERLAP: 1.0000000000 18 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 25 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 50 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 68 --> 66 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 13 --> 11 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 18 --> 14 OVERLAP: 1.0000000000 19 --> 15 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 24 --> 21 OVERLAP: 1.0000000000 25 --> 22 OVERLAP: 1.0000000000 27 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 28 --> 25 OVERLAP: 1.0000000000 29 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 32 --> 28 OVERLAP: 1.0000000000 31 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 22 --> 31 OVERLAP: 1.0000000000 21 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 59 --> 56 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 56 --> 58 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 62 --> 60 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 63 OVERLAP: 1.0000000000 66 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 63 --> 66 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 76 --> 74 OVERLAP: 1.0000000000 73 --> 76 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 86 --> 84 OVERLAP: 1.0000000000 83 --> 86 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 108 --> 107 OVERLAP: 1.0000000000 107 --> 108 OVERLAP: 1.0000000000 E_HOMO...E_LUMO, symmetry 1: 15 -3.55563 16 -0.31649 17 -0.31649 18 -0.28297 19 -0.28297 20 -0.28297 21 -0.11633 E_HOMO...E_LUMO, symmetry 2: 104 -0.15512 105 0.24157 >>> Total wall time: 0.69738102s, and total CPU time : 0.65600000s ########## END ITERATION NO. 17 ########## Wed Jul 26 20:42:42 2017 It. 17 -16149.95040342 -1.15D-10 -2.21D-08 2.88D-09 DAMP 25% 0.65600000s LL Wed Jul 26 ########## START ITERATION NO. 18 ########## Wed Jul 26 20:42:42 2017 18 *** Differential density matrix. DCOVLP = 1.0000 18 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.78% 64.44% 4.43% 13.26% 0.63199997s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 14 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 13 --> 14 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 20 --> 19 OVERLAP: 1.0000000000 18 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 33 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 50 --> 48 OVERLAP: 1.0000000000 48 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 68 --> 66 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 13 --> 11 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 18 --> 14 OVERLAP: 1.0000000000 19 --> 15 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 24 --> 21 OVERLAP: 1.0000000000 25 --> 22 OVERLAP: 1.0000000000 27 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 28 --> 25 OVERLAP: 1.0000000000 29 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 32 --> 28 OVERLAP: 1.0000000000 31 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 22 --> 31 OVERLAP: 1.0000000000 21 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 37 --> 39 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 48 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 59 --> 56 OVERLAP: 1.0000000000 56 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 62 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 64 --> 63 OVERLAP: 1.0000000000 66 --> 64 OVERLAP: 1.0000000000 63 --> 65 OVERLAP: 1.0000000000 65 --> 66 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 76 --> 74 OVERLAP: 1.0000000000 73 --> 76 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 86 --> 84 OVERLAP: 1.0000000000 83 --> 86 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 E_HOMO...E_LUMO, symmetry 1: 15 -3.55563 16 -0.31649 17 -0.31649 18 -0.28297 19 -0.28297 20 -0.28297 21 -0.11633 E_HOMO...E_LUMO, symmetry 2: 104 -0.15512 105 0.24157 >>> Total wall time: 0.68767381s, and total CPU time : 0.64400000s ########## END ITERATION NO. 18 ########## Wed Jul 26 20:42:43 2017 It. 18 -16149.95040342 0.00D+00 1.15D-08 2.86D-09 DAMP 25% 0.64400000s LL Wed Jul 26 ** Exit SCF because maximum number of iterations reached. SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-09 Allowed convergence:1.000D-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 -16149.30402381 1.61D+04 0.00D+00 1.72D+00 1.45600000s LL Wed Jul 26 It. 2 -16149.72801014 4.24D-01 -2.13D+00 2.39D+00 1.25200000s LL Wed Jul 26 It. 3 -16149.70745621 -2.06D-02 2.25D+00 3.13D+00 DIIS 2 1.04400000s LL Wed Jul 26 It. 4 -16149.94728177 2.40D-01 -1.10D+00 2.22D-01 DIIS 3 0.97600000s LL Wed Jul 26 It. 5 -16149.95023667 2.95D-03 -1.07D-01 1.07D-02 DIIS 4 1.22000000s LL Wed Jul 26 It. 6 -16149.95038238 1.46D-04 -1.42D-03 4.41D-03 DIIS 5 1.20400000s LL Wed Jul 26 It. 7 -16149.95040307 2.07D-05 -1.74D-03 6.81D-04 DIIS 6 1.00000000s LL Wed Jul 26 It. 8 -16149.95040342 3.47D-07 -3.80D-04 7.83D-05 DIIS 7 0.98800000s LL Wed Jul 26 It. 9 -16149.95040342 4.18D-10 3.24D-05 4.89D-06 DIIS 8 0.98000000s LL Wed Jul 26 It. 10 -16149.95040342 -2.18D-11 -2.50D-06 6.68D-07 DIIS 9 0.90400000s LL Wed Jul 26 It. 11 -16149.95040342 3.27D-11 3.13D-07 1.03D-07 DIIS 9 0.84000000s LL Wed Jul 26 It. 12 -16149.95040342 -2.18D-11 -5.46D-08 1.00D-08 DIIS 6 0.84800000s LL Wed Jul 26 It. 13 -16149.95040342 4.55D-11 4.64D-09 2.88D-09 DAMP 25% 0.70000000s LL Wed Jul 26 It. 14 -16149.95040342 1.82D-12 -8.28D-09 3.94D-09 DAMP 25% 0.71600000s LL Wed Jul 26 It. 15 -16149.95040342 -1.78D-10 1.29D-08 3.32D-09 DAMP 25% 0.82800000s LL Wed Jul 26 It. 16 -16149.95040342 1.29D-10 2.96D-08 3.28D-09 DAMP 25% 0.70400000s LL Wed Jul 26 It. 17 -16149.95040342 -1.15D-10 -2.21D-08 2.88D-09 DAMP 25% 0.65600000s LL Wed Jul 26 It. 18 -16149.95040342 0.00D+00 1.15D-08 2.86D-09 DAMP 25% 0.64400000s LL Wed Jul 26 -------------------------------------------------------------------------------------------------------------------------------- * Desired convergence limit not reached after 18 iterations but the current convergence is acceptable. * Average elapsed time per iteration: LL : 0.99483348s TOTAL ENERGY ------------ Electronic energy : -16149.950403420327 Other contributions to the total energy Nuclear repulsion energy : 0.000000000000 Sum of all contributions to the energy Total energy : -16149.950403420327 Eigenvalues ----------- * Block 1 in E1g: Omega = 1/2 * Closed shell, f = 1.0000 -2568.125863609 ( 2) -448.452501683 ( 2) -105.640869503 ( 2) -70.511746593 ( 2) -68.148971402 ( 2) -23.070190416 ( 2) -10.421238909 ( 2) -9.938722859 ( 2) -3.555634510 ( 2) * Open shell #1, f = 0.4000 -0.316494520 ( 2) -0.282968989 ( 2) * Virtual eigenvalues, f = 0.0000 -0.116333688 ( 2) 0.407106235 ( 2) 0.445065502 ( 2) 0.179368031 ( 2) 2.134546523 ( 2) 2.318412655 ( 2) 2.400209273 ( 2) 10.571257151 ( 2) 10.876308374 ( 2) 15.010742988 ( 2) 38.866530784 ( 2) 39.794937804 ( 2) 68.131201295 ( 2) 120.932916973 ( 2) 123.548534827 ( 2) 237.305472435 ( 2) 343.809565679 ( 2) 351.346265666 ( 2) 699.391008525 ( 2) 943.572598347 ( 2) 967.582484865 ( 2) 1841.910844527 ( 2) 2631.252954353 ( 2) 2719.336324999 ( 2) 4372.582269098 ( 2) 8002.459505434 ( 2) 8433.489514136 ( 2) 9351.795564108 ( 2) 18295.189513911 ( 2) 33469.882567075 ( 2) 58566.602083968 ( 2) 99991.408795036 ( 2) 169345.184508181 ( 2) 288493.065669184 ( 2) 501695.159980861 ( 2) 907632.553926806 ( 2) 1795956.974128388 ( 2) * Block 2 in E1g: Omega = 3/2 * Closed shell, f = 1.0000 -70.511746593 ( 2) -68.148971402 ( 2) -10.421238909 ( 2) -9.938722859 ( 2) * Open shell #1, f = 0.4000 -0.316494520 ( 2) -0.282968989 ( 2) * Virtual eigenvalues, f = 0.0000 0.407106235 ( 2) 0.445065502 ( 2) 2.318412655 ( 2) 2.400209273 ( 2) 10.571257151 ( 2) 10.876308374 ( 2) 38.866530784 ( 2) 39.794937804 ( 2) 120.932916973 ( 2) 123.548534827 ( 2) 343.809565679 ( 2) 351.346265666 ( 2) 943.572598347 ( 2) 967.582484865 ( 2) 2631.252954353 ( 2) 2719.336324999 ( 2) 8002.459505434 ( 2) 8433.489514136 ( 2) * Block 3 in E1g: Omega = 5/2 * Closed shell, f = 1.0000 -68.148971402 ( 2) -9.938722859 ( 2) * Open shell #1, f = 0.4000 -0.282968989 ( 2) * Virtual eigenvalues, f = 0.0000 0.445065502 ( 2) 2.400209273 ( 2) 10.876308374 ( 2) 39.794937804 ( 2) 123.548534827 ( 2) 351.346265666 ( 2) 967.582484865 ( 2) 2719.336324999 ( 2) 8433.489514136 ( 2) * Block 1 in E1u: Omega = 1/2 * Closed shell, f = 1.0000 -428.045079437 ( 2) -378.273511938 ( 2) -96.558910350 ( 2) -85.627801991 ( 2) -19.259897804 ( 2) -16.698855458 ( 2) -2.327811887 ( 2) -2.001417920 ( 2) -1.911423811 ( 2) -1.943917419 ( 2) -0.155122753 ( 2) * Virtual eigenvalues, f = 0.0000 0.241568452 ( 2) 0.504036295 ( 2) 0.517865994 ( 2) 0.185751996 ( 2) 0.028741402 ( 2) 1.659037713 ( 2) 1.665312396 ( 2) 1.763309590 ( 2) 2.052582177 ( 2) 5.063042929 ( 2) 5.102844028 ( 2) 10.213984970 ( 2) 11.511747538 ( 2) 14.548272668 ( 2) 14.640418864 ( 2) 38.949535752 ( 2) 39.179510738 ( 2) 41.172527666 ( 2) 45.515804026 ( 2) 102.425880335 ( 2) 103.157908160 ( 2) 137.294370838 ( 2) 150.376738544 ( 2) 280.342858819 ( 2) 282.926887682 ( 2) 415.274447231 ( 2) 452.268619123 ( 2) 873.716767463 ( 2) 887.043330486 ( 2) 1157.354091104 ( 2) 1256.756334888 ( 2) 2990.277933663 ( 2) 3255.478921083 ( 2) 7244.310979824 ( 2) 7947.888718215 ( 2) 16607.819134403 ( 2) 18411.394414925 ( 2) 36635.968855498 ( 2) 41080.536386212 ( 2) 80150.090492528 ( 2) 90989.952209048 ( 2) 181636.370707240 ( 2) 208947.123213745 ( 2) 461484.249702091 ( 2) 538497.533564193 ( 2) * Block 2 in E1u: Omega = 3/2 * Closed shell, f = 1.0000 -378.273511938 ( 2) -85.627801991 ( 2) -16.698855458 ( 2) -2.001417920 ( 2) -1.911423811 ( 2) -1.943917419 ( 2) * Virtual eigenvalues, f = 0.0000 0.241568452 ( 2) 0.504036295 ( 2) 0.517865994 ( 2) 0.028741401 ( 2) 1.659037713 ( 2) 1.665312396 ( 2) 2.052582177 ( 2) 5.063042929 ( 2) 5.102844028 ( 2) 11.511747538 ( 2) 14.548272668 ( 2) 14.640418864 ( 2) 38.949535752 ( 2) 39.179510738 ( 2) 45.515804026 ( 2) 102.425880335 ( 2) 103.157908160 ( 2) 150.376738544 ( 2) 280.342858819 ( 2) 282.926887682 ( 2) 452.268619122 ( 2) 873.716767463 ( 2) 887.043330485 ( 2) 1256.756334888 ( 2) 3255.478921083 ( 2) 7947.888718215 ( 2) 18411.394414925 ( 2) 41080.536386211 ( 2) 90989.952209048 ( 2) 208947.123213746 ( 2) 538497.533564190 ( 2) * Block 3 in E1u: Omega = 5/2 * Closed shell, f = 1.0000 -2.001417920 ( 2) -1.911423811 ( 2) * Virtual eigenvalues, f = 0.0000 0.504036295 ( 2) 0.517865994 ( 2) 1.659037713 ( 2) 1.665312396 ( 2) 5.063042929 ( 2) 5.102844028 ( 2) 14.548272668 ( 2) 14.640418864 ( 2) 38.949535752 ( 2) 39.179510738 ( 2) 102.425880335 ( 2) 103.157908160 ( 2) 280.342858819 ( 2) 282.926887682 ( 2) 873.716767462 ( 2) 887.043330486 ( 2) * Block 4 in E1u: Omega = 7/2 * Closed shell, f = 1.0000 -1.911423811 ( 2) * Virtual eigenvalues, f = 0.0000 0.517865994 ( 2) 1.665312396 ( 2) 5.102844028 ( 2) 14.640418864 ( 2) 39.179510738 ( 2) 103.157908160 ( 2) 282.926887682 ( 2) 887.043330486 ( 2) * Occupation in fermion symmetry E1g * Inactive orbitals 1/2 1/2 1/2 1/2 3/2 1/2 3/2 5/2 1/2 1/2 3/2 1/2 3/2 5/2 1/2 * Active orbitals 3/2 1/2 5/2 3/2 1/2 * Virtual orbitals 1/2 1/2 3/2 1/2 5/2 3/2 1/2 1/2 3/2 1/2 5/2 3/2 1/2 1/2 3/2 1/2 5/2 3/2 1/2 1/2 3/2 1/2 5/2 3/2 1/2 3/2 1/2 3/2 5/2 1/2 1/2 3/2 1/2 5/2 1/2 3/2 1/2 3/2 1/2 5/2 3/2 1/2 1/2 1/2 3/2 3/2 5/2 1/2 1/2 3/2 1/2 3/2 5/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 * Occupation in fermion symmetry E1u * Inactive orbitals 1/2 3/2 1/2 1/2 1/2 3/2 1/2 3/2 1/2 1/2 5/2 3/2 1/2 5/2 7/2 1/2 3/2 3/2 1/2 1/2 * Virtual orbitals 1/2 3/2 1/2 5/2 3/2 7/2 5/2 1/2 3/2 1/2 1/2 3/2 1/2 5/2 3/2 1/2 5/2 7/2 3/2 1/2 1/2 3/2 1/2 5/2 3/2 1/2 7/2 5/2 3/2 1/2 3/2 1/2 3/2 5/2 1/2 5/2 7/2 1/2 3/2 3/2 5/2 1/2 7/2 1/2 5/2 3/2 1/2 1/2 3/2 1/2 5/2 3/2 1/2 7/2 3/2 5/2 1/2 3/2 1/2 1/2 5/2 3/2 1/2 5/2 7/2 3/2 1/2 3/2 1/2 5/2 3/2 1/2 7/2 3/2 5/2 1/2 1/2 3/2 1/2 1/2 3/2 1/2 1/2 1/2 3/2 1/2 1/2 3/2 1/2 3/2 1/2 1/2 1/2 3/2 1/2 1/2 3/2 1/2 3/2 1/2 * Occupation of subblocks E1g: 1/2 3/2 5/2 closed shells (f=1.0000): 9 4 2 open shell #1 (f=0.4000): 2 2 1 virtual shells (f=0.0000): 37 18 9 tot.num. of pos.erg shells: 48 24 12 E1u: 1/2 3/2 5/2 7/2 closed shells (f=1.0000): 11 6 2 1 open shell #1 (f=0.4000): 0 0 0 0 virtual shells (f=0.0000): 45 31 16 8 tot.num. of pos.erg shells: 56 37 18 9 * HOMO - LUMO gap: E(LUMO) : -0.11633369 au (symmetry E1g) - E(HOMO) : -0.15512275 au (symmetry E1u) ------------------------------------------ gap : 0.03878907 au * INFO: E(LUMO) - E(HOMO) small or negative. ************************************************************************** ********************** Mulliken population analysis ********************** ************************************************************************** Fermion ircop E1g ----------------- Fermion ircop E1g ----------------- * Electronic eigenvalue no. 1: -2568.1258636087 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 2: -448.45250168322 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 3: -105.64086950266 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 4: -70.511746592905 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 5: -70.511746592918 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 6: -68.148971402230 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 7: -68.148971402253 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 8: -68.148971402251 (Occupation : f = 1.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 9: -23.070190416414 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 10: -10.421238908831 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 11: -10.421238908829 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 12: -9.9387228593026 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 13: -9.9387228593079 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 14: -9.9387228593030 (Occupation : f = 1.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 15: -3.5556345100484 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 16: -0.3164945199150 (Occupation : f = 0.4000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 17: -0.3164945199190 (Occupation : f = 0.4000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 18: -0.2829689893187 (Occupation : f = 0.4000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 19: -0.2829689893154 (Occupation : f = 0.4000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 20: -0.2829689893362 (Occupation : f = 0.4000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 21: -0.1163336877499 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 22: 0.4071062354790 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 23: 0.4071062354379 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 24: 0.4450655020504 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 25: 0.4450655020277 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 26: 0.4450655020530 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 27: 0.1793680307679 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 28: 2.1345465232720 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 29: 2.3184126546770 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 30: 2.3184126546778 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 31: 2.4002092726845 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 32: 2.4002092726721 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 33: 2.4002092726725 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 34: 10.571257151420 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 35: 10.571257151418 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 36: 10.876308374162 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 37: 10.876308374182 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 38: 10.876308374241 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 39: 15.010742987740 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 40: 38.866530784278 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 41: 38.866530784295 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 42: 39.794937803983 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 43: 39.794937804071 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 44: 39.794937804246 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 45: 68.131201294943 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 46: 120.93291697320 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 47: 120.93291697326 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 48: 123.54853482716 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 49: 123.54853482694 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 50: 123.54853482693 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 51: 237.30547243494 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 52: 343.80956567905 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 53: 343.80956567905 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 54: 351.34626566644 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 55: 351.34626566647 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 56: 351.34626566618 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 57: 699.39100852508 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 58: 943.57259834706 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 59: 943.57259834706 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 60: 967.58248486481 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 61: 967.58248486462 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 62: 967.58248486483 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 63: 1841.9108445275 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 64: 2631.2529543533 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 65: 2631.2529543533 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 66: 2719.3363249992 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 67: 2719.3363249990 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 68: 2719.3363249989 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 69: 4372.5822690976 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 70: 8002.4595054339 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 71: 8002.4595054339 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 72: 8433.4895141363 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 73: 8433.4895141363 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 74: 8433.4895141363 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 75: 9351.7955641082 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 76: 18295.189513911 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 77: 33469.882567075 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 78: 58566.602083968 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 79: 99991.408795036 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 80: 169345.18450818 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 81: 288493.06566918 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 82: 501695.15998086 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 83: 907632.55392681 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 84: 1795956.9741284 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 ** Total gross population of fermion ircop E1g ** Gross Total | L Ag W s L Ag W dxx L Ag W dyy L Ag W dzz L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------------------------------------- total 34.00000 | 10.00000 3.20000 3.20000 3.20000 4.80000 4.80000 4.80000 Fermion ircop E1u ----------------- Fermion ircop E1u ----------------- * Electronic eigenvalue no. 1: -428.04507943666 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 2: -378.27351193837 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 3: -378.27351193836 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 4: -96.558910350193 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 5: -85.627801991380 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 6: -85.627801991348 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 7: -19.259897803972 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 8: -16.698855458357 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 9: -16.698855458322 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 10: -2.3278118874898 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 11: -2.0014179203180 (Occupation : f = 1.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 12: -2.0014179203346 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 13: -2.0014179203454 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 14: -1.9114238113639 (Occupation : f = 1.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 15: -1.9114238113638 (Occupation : f = 1.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 16: -1.9114238113856 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 17: -1.9114238113663 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 18: -1.9439174189049 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 19: -1.9439174188541 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 20: -0.1551227533115 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 21: 0.2415684520753 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 22: 0.2415684521140 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 23: 0.5040362948336 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 24: 0.5040362948190 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 25: 0.5040362948434 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 26: 0.5178659941717 (Occupation : f = 0.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 27: 0.5178659941823 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 28: 0.5178659941958 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 29: 0.5178659941951 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 30: 0.1857519959875 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 31: 0.287414015E-01 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 32: 0.287414015E-01 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 33: 1.6590377129393 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 34: 1.6590377129034 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 35: 1.6590377129199 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 36: 1.6653123957599 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 37: 1.6653123957362 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 38: 1.6653123957170 (Occupation : f = 0.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 39: 1.6653123957341 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 40: 1.7633095903348 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 41: 2.0525821774828 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 42: 2.0525821774980 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 43: 5.0630429293705 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 44: 5.0630429293541 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 45: 5.0630429293588 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 46: 5.1028440283368 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 47: 5.1028440283183 (Occupation : f = 0.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 48: 5.1028440283241 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 49: 5.1028440283463 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 50: 10.213984969951 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 51: 11.511747537568 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 52: 11.511747537546 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 53: 14.548272667985 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 54: 14.548272667976 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 55: 14.548272667989 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 56: 14.640418864074 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 57: 14.640418864070 (Occupation : f = 0.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 58: 14.640418864069 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 59: 14.640418864074 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 60: 38.949535751668 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 61: 38.949535751639 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 62: 38.949535751643 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 63: 39.179510737717 (Occupation : f = 0.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 64: 39.179510737730 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 65: 39.179510737708 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 66: 39.179510737718 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 67: 41.172527666136 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 68: 45.515804026259 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 69: 45.515804026292 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 70: 102.42588033488 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 71: 102.42588033492 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 72: 102.42588033493 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 73: 103.15790816017 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 74: 103.15790816023 (Occupation : f = 0.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 75: 103.15790816019 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 76: 103.15790816017 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 77: 137.29437083778 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 78: 150.37673854409 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 79: 150.37673854419 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 80: 280.34285881931 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 81: 280.34285881935 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 82: 280.34285881941 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 83: 282.92688768196 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 84: 282.92688768207 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 85: 282.92688768196 (Occupation : f = 0.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 86: 282.92688768193 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 87: 415.27444723053 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 88: 452.26861912241 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 89: 452.26861912254 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 90: 873.71676746249 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 91: 873.71676746252 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 92: 873.71676746250 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 93: 887.04333048553 (Occupation : f = 0.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 94: 887.04333048549 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 95: 887.04333048560 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 96: 887.04333048557 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 97: 1157.3540911044 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 98: 1256.7563348879 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 99: 1256.7563348880 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no.100: 2990.2779336630 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.101: 3255.4789210825 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no.102: 3255.4789210826 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no.103: 7244.3109798240 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.104: 7947.8887182153 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no.105: 7947.8887182153 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no.106: 16607.819134403 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.107: 18411.394414925 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no.108: 18411.394414925 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no.109: 36635.968855498 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.110: 41080.536386211 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no.111: 41080.536386212 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no.112: 80150.090492528 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.113: 90989.952209048 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no.114: 90989.952209048 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no.115: 181636.37070724 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.116: 208947.12321375 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no.117: 208947.12321375 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no.118: 461484.24970209 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.119: 538497.53356419 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no.120: 538497.53356419 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 ** Total gross population of fermion ircop E1u ** Gross Total | L B3uW px L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW py L B2uW fxxy L B2uW fyyy -------------------------------------------------------------------------------------------------------------------------------- total 40.00000 | 8.66667 0.80000 1.60000 1.60000 8.66667 1.60000 0.80000 Gross | L B2uW fyzz L B1uW pz L B1uW fxxz L B1uW fyyz L B1uW fzzz L Au W fxyz -------------------------------------------------------------------------------------------------- total | 1.60000 8.66667 1.60000 1.60000 0.80000 2.00000 *** Total gross population *** Gross Total | L Ag W s L Ag W dxx L Ag W dyy L Ag W dzz L B3uW px L B3uW fxxx L B3uW fxyy -------------------------------------------------------------------------------------------------------------------------------- total 74.00000 | 10.00000 3.20000 3.20000 3.20000 8.66667 0.80000 1.60000 Gross | L B3uW fxzz L B2uW py L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1gW dxy L B1uW pz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- total | 1.60000 8.66667 1.60000 0.80000 1.60000 4.80000 8.66667 1.60000 Gross | L B1uW fyyz L B1uW fzzz L B2gW dxz L B3gW dyz L Au W fxyz ----------------------------------------------------------------------------------- total | 1.60000 0.80000 4.80000 4.80000 2.00000 ***************************************************** ********** E N D of D I R A C output ********** ***************************************************** Date and time (Linux) : Wed Jul 26 20:42:43 2017 Host name : lxir127 Dynamical Memory Usage Summary for Master Mean allocation size (Mb) : 73.57 Largest 10 allocations 488.28 Mb at subroutine pamana_+0xa5 for WORK in PAMANA 488.28 Mb at subroutine psiscf_+0xa9 for WORK in PSISCF 488.28 Mb at subroutine pamset_+0x1b3d for WORK in PAMSET - 2 488.28 Mb at subroutine gmotra_+0x3ee4 for WORK in GMOTRA - part 2 488.28 Mb at subroutine gmotra_+0x6045 for WORK in GMOTRA 488.28 Mb at subroutine pamset_+0xa8 for WORK in PAMSET - 1 488.28 Mb at subroutine MAIN__+0x295 for test allocation of work array in DIRAC mai 4.80 Mb at subroutine butobs_no_work_+0x8f for buf in butobs 4.80 Mb at subroutine butobs_no_work_+0x8f for buf in butobs 4.80 Mb at subroutine butobs_no_work_+0x8f for buf in butobs Peak memory usage (Mb) : 489.00 reached at subroutine : butobs_no_work_+0x8f for variable : buf in butobs MEMGET high-water mark: 0.00 MB ***************************************************** >>>> Node 0, utime: 19, stime: 0, minflt: 116725, majflt: 96, nvcsw: 3010, nivcsw: 109, maxrss: 169064 >>>> Total WALL time used in DIRAC: 22s DIRAC pam run in /u/milias/Work/qch/software/dirac/trunk/test/tutorial_W