DIRAC pam run in /home/milias/Work/qch/software/dirac/trunk/test/tutorial_W DIRAC serial starts by allocating 300000000 words (2288 MB) of memory DIRAC serial has no limitations in place for the amount of dynamically allocated memory Note: maximum allocatable memory for serial run can be set by pam --aw ******************************************************************************* * * * O U T P U T * * from * * * * @@@@@ @@ @@@@@ @@@@ @@@@@ * * @@ @@ @@ @@ @@ @@ @@ * * @@ @@ @@ @@@@@ @@@@@@ @@ * * @@ @@ @@ @@ @@ @@ @@ @@ * * @@@@@ @@ @@ @@ @@ @@ @@@@@ * * * * * %}ZS)S?$=$)]S?$%%>SS$%S$ZZ6cHHMHHHHHHHHMHHM&MHbHH6$L/:$)S6HMMMMMMMMMMMMMMMMMMMMMMR6M]&&$6HR$&6(i::::::|i|:::::::-:-::( $S?$$)$?$%?))?S/]#MMMMMMMMMMMMMMMMMMMMMMMMMMHM1HRH9R&$$$|):?:/://|:/::/:/.::.:$ SS$%%?$%((S)?Z[6MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM&HF$$&/)S?<~::!!:::::::/:-:|.S SS%%%%S$%%%$$MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHHHHHHM>?/S/:/:::`:/://:/::-::S ?$SSSS?%SS$)MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM/4?:S:/:::/:::/:/:::.::? 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((SSSS%:)!//i|$ MMMMMMMMMMMR&&RRRHR&&($(?:|i::- .:%&S&$[&H&`` ../>%;/?>??:<::>M MMMMMMMMMMMMS/}S$&&H&[$SS//:::.:. . . .v?://:M MMMMMMMMMMMM?}$/$$kMM&&$(%/?//:..`. .|//1d/`://?*/*/\"` ` .:/(SS$%(S%)):%M MMMMMMMMMMMM(}$$>&&MMHR#$S%%:?::.:|-.`:;&&b/D/$p=qpv//b/~` :/~~%%??$=$)Z$S+;M MMMMMMMMMMMM[|S$$Z1]MMMMD[$?$:>)/::: :/?:``???bD&{b<<-` .,:/)|SS(}Z/$$?/[&]HMMMMMMMH1[/7SS(?:/..-` ::/Sc,/_, _<$?SS%$S/&c&&$&>//$&Z$/?_.bHMMMMMMMMMMM&6HRM9H6]ZkM MMMMMMMMMMMMMMM/ `TMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHMH6RH&R6&M MMMMMMMMMMMMMMMM -|?HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMFHH6HMD&&M MMMMMMMMMMMMMMMMk ..:~?9MMMMMMMMMMMMM#`:MMMMMMMMMMMMMMMMMMMMMMMMMMMMM9MHkR6&FM MMMMMMMMMMMMMMMMM/ .-!:%$ZHMMMMMMMMMR` dMMMMMMMMMMMMMMMMMMMMMMMMMMMMM9MRMHH9&M MMMMMMMMMMMMMMMMMML,:.-|::/?&&MMMMMM` .MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHRMH&&6M MMMMMMMMMMMMMMMMMMMc%>/:::i<:SMMMMMMHdMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHHM&969kM MMMMMMMMMMMMMMMMMMMMSS/$$/(|HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHH&HH&M MMMMMMMMMMMMMMMMMMMM6S/?/MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMR96H1DR1M MMMMMMMMMMMMMMMMMMMMM&$MHMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHMH691&&M MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&R&9ZM MMMMMMMMMMMMMMMMMMMMMMMMMRHMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&96][6M MMMMMMMMMMMMMMMMMMMMMMMMp?:MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM96HH1][FM MMMMMMMMMMMMMMMMMMMMMMMM> -HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&1k&$&M ******************************************************************************* * * * ========================================================= * * Program for Atomic and Molecular * * Direct Iterative Relativistic All-electron Calculations * * ========================================================= * * * * * * Written by: * * * * Hans Joergen Aa. Jensen University of Southern Denmark Denmark * * Radovan Bast KTH/PDC Stockholm Sweden * * Trond Saue Universite P. Sabatier, Toulouse France * * Lucas Visscher VU University Amsterdam Netherlands * * * * 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 Heidelberg Germany * * Timo Fleig Universite P. Sabatier, Toulouse France * * Olav Fossgaard University of Tromsoe Norway * * Andre S. P. Gomes CNRS/Universite Lille 1 France * * Trygve Helgaker University of Oslo Norway * * Jon K. Laerdahl University of Oslo Norway * * Johan Henriksson Linkoeping University Sweden * * Miroslav Ilias Matej Bel University Slovakia * * Christoph R. Jacob Karlsruhe Institute of Technology Germany * * Stefan Knecht ETH Zuerich Switzerland * * Stanislav Komorovsky University of Tromsoe Norway * * Ossama Kullie University of Kassel Germany * * Christoffer V. Larsen University of Southern Denmark Denmark * * Yoon Sup Lee KAIST, Daejeon South Korea * * Huliyar S. Nataraj BME/Budapest Univ. Tech. & Econ. Hungary * * Patrick Norman Linkoeping University Sweden * * Malgorzata Olejniczak University of Warsaw Poland * * Jeppe Olsen Aarhus University Denmark * * Young Choon Park KAIST, Daejeon South Korea * * Jesper K. Pedersen University of Southern Denmark Denmark * * Markus Pernpointner University of Heidelberg Germany * * Kenneth Ruud University of Tromsoe Norway * * Pawel Salek Stockholm Inst. of Technology Sweden * * Bernd Schimmelpfennig Forschungszentrum Karlsruhe Germany * * Jetze Sikkema VU University Amsterdam Netherlands * * Andreas J. Thorvaldsen University of Tromsoe Norway * * Joern Thyssen University of Southern Denmark Denmark * * Joost van Stralen VU University Amsterdam Netherlands * * Sebastien Villaume Linkoeping University Sweden * * Olivier Visser University of Groningen Netherlands * * Toke Winther University of Southern Denmark Denmark * * Shigeyoshi Yamamoto Chukyo University Japan * * * * For the complete list of contributors to the DIRAC code see our * * website http://www.diracprogram.org * * * * This is an experimental code. The authors accept no responsibility * * for the performance of the code or for the correctness of the results. * * * * The code (in whole or part) is not to be reproduced for further * * distribution without the written permission of the authors or * * their representatives. * * * * If results obtained with this code are published, an * * appropriate citation would be: * * * * DIRAC, a relativistic ab initio electronic structure program, * * Release DIRAC13 (2013), * * 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. K. Laerdahl, Y. S. Lee, * * J. Henriksson, M. Ilias, Ch. R. Jacob, S. Knecht, S. Komorovsky, * * O. Kullie, C. V. Larsen, H. S. Nataraj, P. Norman, G. Olejniczak, * * J. Olsen, Y. C. Park, J. K. Pedersen, M. Pernpointner, 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). * * * ******************************************************************************* Binary information ------------------ Who compiled | milias Host | login System | Linux-2.6.32-431.5.1.el6.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /mnt/apps/intel/composer_xe_2013_sp1.1.106/bin/int | el64/ifort Fortran compiler version | ifort (IFORT) 14.0.1 20131008 C compiler | /mnt/apps/intel/composer_xe_2013_sp1.1.106/bin/int | el64/icc C compiler version | icc (ICC) 14.0.1 20131008 C++ compiler | /mnt/apps/intel/composer_xe_2013_sp1.1.106/bin/int | el64/icpc C++ compiler version | icpc (ICC) 14.0.1 20131008 BLAS | -Wl,--start-group;/mnt/apps/intel/mkl/lib/intel64/ | libmkl_intel_ilp64.so;/mnt/apps/intel/mkl/lib/inte | l64/libmkl_intel_thread.so;/mnt/apps/intel/mkl/lib | /intel64/libmkl_core.so;/usr/lib64/libpthread.so;/ | usr/lib64/libm.so;-openmp;-Wl,--end-group LAPACK | -Wl,--start-group;/mnt/apps/intel/mkl/lib/intel64/ | libmkl_lapack95_ilp64.a;/mnt/apps/intel/mkl/lib/in | tel64/libmkl_intel_ilp64.so;-openmp;-Wl,--end-grou | p Static linking | OFF Last Git revision | 06ac0af7f56b9d3ccb5469efc91a75a379fc7954 Configuration time | 2014-08-18 13:34:44.133994 Execution time and host ----------------------- Date and time (Linux) : Thu Aug 21 17:28:51 2014 Host name : comp04 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 .MAXITR 70 # W(74 electrons): [Xe] 4f(14) 5d(4) 6s(2) .CLOSED SHELL 30 40 #.OPEN SHELL # 1 # 4/10,0 .EVCCNV 1.0D-08 1.0D-06 #.NODIIS #.DAMP #0.9 **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 READIN 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: Requested addition of symmetry -------------------------------------- Symmetry threshold: 0.50E-05 Original Coordinates -------------------- 74 0.00000000 0.00000000 0.00000000 1 Symmetry class found: D(oo,h) Centered and Rotated -------------------- 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 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, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates --------------------- Total number of coordinates: 3 1 W x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 Cartesian coordinates 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 2 1 W x 1 Symmetry 3 2 W y 2 Symmetry 5 3 W z 3 Nuclear repulsion energy : 0.000000000000 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 =========================================================================== SCFINP: Set-up for Hartree-Fock calculation: =========================================================================== * Number of fermion irreps: 2 * Closed shell SCF calculation with 70 electrons in 15 orbitals in Fermion irrep 1 and 20 orbitals in Fermion irrep 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-08 Allowed convergence:1.000D-06 ***** 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 : 70 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. *************************************************************************** ***************************** 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 READIN 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: Requested addition of symmetry -------------------------------------- Symmetry threshold: 0.50E-05 Original Coordinates -------------------- 74 0.00000000 0.00000000 0.00000000 1 Symmetry class found: D(oo,h) Centered and Rotated -------------------- 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 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, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates --------------------- Total number of coordinates: 3 1 W x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 Cartesian coordinates 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 2 1 W x 1 Symmetry 3 2 W y 2 Symmetry 5 3 W z 3 Nuclear repulsion energy : 0.000000000000 Nuclear contribution to dipole moments -------------------------------------- All components 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 >>> Time used in Lwdn_a is 0.12 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) Output from MODHAM ------------------ * Applied strict kinetic balance ! SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 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 1. iteration, total energy: 0.000000000000 2. iteration, total energy: -11757.850041176374 3. iteration, total energy: -14577.437864305703 4. iteration, total energy: -14586.333299861359 5. iteration, total energy: -15098.797556095780 6. iteration, total energy: -15266.146792978087 7. iteration, total energy: -15238.427439690393 8. iteration, total energy: -15252.170806000078 9. iteration, total energy: -15260.553427085115 10. iteration, total energy: -15275.892371803486 11. iteration, total energy: -15273.464641818182 12. iteration, total energy: -15275.244107204955 13. iteration, total energy: -15283.344050642207 14. iteration, total energy: -15283.566889660711 15. iteration, total energy: -15283.572048798578 16. iteration, total energy: -15283.572888117142 17. iteration, total energy: -15283.590849243066 18. iteration, total energy: -15283.590850289163 19. iteration, total energy: -15283.590850570145 20. iteration, total energy: -15283.590850247057 21. iteration, total energy: -15283.590851236193 21. iteration, total energy: -15283.590850832074 ### NON-RELATIVISTIC APPROX. ### 21 -0.1528359085D+05 -0.3056697850D+05 0.1528338764D+05 -0.2000013296D+01 1. iteration, total energy: -15720.647345299152 2. iteration, total energy: -16122.579528727671 3. iteration, total energy: -16122.876500216749 4. iteration, total energy: -16122.859827206430 5. iteration, total energy: -16123.703105031200 6. iteration, total energy: -16123.705056790855 7. iteration, total energy: -16123.704982211973 8. iteration, total energy: -16123.704857068860 9. iteration, total energy: -16123.706302652259 10. iteration, total energy: -16123.706302095470 11. iteration, total energy: -16123.706302011542 12. iteration, total energy: -16123.706301898008 13. iteration, total energy: -16123.706303538140 14. iteration, total energy: -16123.706303053346 15. iteration, total energy: -16123.706303053481 16. iteration, total energy: -16123.706303053121 17. iteration, total energy: -16123.706303538616 17. iteration, total energy: -16123.706303054205 ### 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 1 minute 4 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: Requested addition of symmetry -------------------------------------- Symmetry threshold: 0.50E-05 Original Coordinates -------------------- 74 0.00000000 0.00000000 0.00000000 1 Symmetry class found: D(oo,h) Centered and Rotated -------------------- 74 0.00000000 0.00000000 0.00000000 1 The following elements were found: X Y Z Nuclear contribution to dipole moments -------------------------------------- All components 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 >>> Time used in Lwdn_b is 0.17 seconds 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 1 minute 17 seconds ******************************************************************************* *********************** X2C relativistic HF calculation *********************** ******************************************************************************* *** INFO *** No trial vectors found. Using bare nucleus approximation for initial trial vectors. Improved by an estimate of the electronic screening (Slater's rules). ########## START ITERATION NO. 1 ########## Thu Aug 21 17:28:59 2014 => Calculating sum of orbital energies It. 1 -8938.933477911 0.00D+00 0.00D+00 0.00D+00 0.27995800s Scr. nuclei Thu Aug 21 ########## START ITERATION NO. 2 ########## Thu Aug 21 17:28:59 2014 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.72% 20.43% 1.00% 19.30% 25.04518890s >>> Total wall time: 0.00000000s >>> Total CPU time :29.44852300s ########## END ITERATION NO. 2 ########## Thu Aug 21 17:28:59 2014 It. 2 -15791.50829054 6.85D+03 -7.25D+01 1.15D+02 29.44852300s LL Thu Aug 21 ########## START ITERATION NO. 3 ########## Thu Aug 21 17:29:02 2014 3 *** Differential density matrix. DCOVLP = 0.1753 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 0.00% 16.59% 0.01% 19.45% 21.78868866s >>> Total wall time: 0.00000000s >>> Total CPU time :23.36644800s ########## END ITERATION NO. 3 ########## Thu Aug 21 17:29:02 2014 It. 3 -15956.60912567 1.65D+02 8.13D+01 1.08D+02 DIIS 2 23.36644800s LL Thu Aug 21 ########## START ITERATION NO. 4 ########## Thu Aug 21 17:29:04 2014 4 *** Differential density matrix. DCOVLP = 0.2299 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 0.00% 16.74% 0.00% 19.51% 21.14379120s >>> Total wall time: 0.00000000s >>> Total CPU time :25.45113100s ########## END ITERATION NO. 4 ########## Thu Aug 21 17:29:04 2014 It. 4 -16137.20351190 1.81D+02 -2.67D+01 1.50D+01 DIIS 3 25.45113100s LL Thu Aug 21 ########## START ITERATION NO. 5 ########## Thu Aug 21 17:29:06 2014 5 *** Differential density matrix. DCOVLP = 0.5557 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 0.00% 17.30% 0.01% 19.37% 21.08079529s >>> Total wall time: 0.00000000s >>> Total CPU time :22.63455900s ########## END ITERATION NO. 5 ########## Thu Aug 21 17:29:06 2014 It. 5 -16144.73726945 7.53D+00 -8.13D+00 7.51D+00 DIIS 4 22.63455900s LL Thu Aug 21 ########## START ITERATION NO. 6 ########## Thu Aug 21 17:29:08 2014 6 *** Differential density matrix. DCOVLP = 1.0079 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 0.00% 20.93% 0.00% 18.58% 20.98080444s >>> Total wall time: 0.00000000s >>> Total CPU time :22.52057600s ########## END ITERATION NO. 6 ########## Thu Aug 21 17:29:08 2014 It. 6 -16146.05020206 1.31D+00 2.17D+00 8.33D-01 DIIS 5 22.52057600s LL Thu Aug 21 ########## START ITERATION NO. 7 ########## Thu Aug 21 17:29:10 2014 7 *** Differential density matrix. DCOVLP = 1.0050 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 0.00% 23.34% 0.00% 18.11% 20.86181641s >>> Total wall time: 0.00000000s >>> Total CPU time :25.29115500s ########## END ITERATION NO. 7 ########## Thu Aug 21 17:29:10 2014 It. 7 -16146.07553289 2.53D-02 3.53D-01 1.33D-01 DIIS 6 25.29115500s LL Thu Aug 21 ########## START ITERATION NO. 8 ########## Thu Aug 21 17:29:12 2014 8 *** Differential density matrix. DCOVLP = 0.9990 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 0.17% 27.30% 0.00% 17.27% 20.69285583s >>> Total wall time: 0.00000000s >>> Total CPU time :22.47458300s ########## END ITERATION NO. 8 ########## Thu Aug 21 17:29:12 2014 It. 8 -16146.07594543 4.13D-04 -3.79D-02 2.00D-02 DIIS 7 22.47458300s LL Thu Aug 21 ########## START ITERATION NO. 9 ########## Thu Aug 21 17:29:14 2014 9 *** Differential density matrix. DCOVLP = 0.9998 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 0.36% 30.87% 0.00% 16.50% 20.32090759s >>> Total wall time: 0.00000000s >>> Total CPU time :22.06864500s ########## END ITERATION NO. 9 ########## Thu Aug 21 17:29:14 2014 It. 9 -16146.07595623 1.08D-05 -6.85D-03 5.73D-04 DIIS 8 22.06864500s LL Thu Aug 21 ########## START ITERATION NO. 10 ########## Thu Aug 21 17:29:15 2014 10 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 0.53% 37.35% 0.00% 15.06% 20.13394165s >>> Total wall time: 0.00000000s >>> Total CPU time :22.50557900s ########## END ITERATION NO. 10 ########## Thu Aug 21 17:29:15 2014 It. 10 -16146.07595672 4.90D-07 -1.27D-04 3.29D-04 DIIS 9 22.50557900s LL Thu Aug 21 ########## START ITERATION NO. 11 ########## Thu Aug 21 17:29:17 2014 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 1.04% 40.28% 0.00% 14.22% 19.88998413s >>> Total wall time: 0.00000000s >>> Total CPU time :21.62571300s ########## END ITERATION NO. 11 ########## Thu Aug 21 17:29:17 2014 It. 11 -16146.07595713 4.08D-07 6.11D-05 1.58D-04 DIIS 9 21.62571300s LL Thu Aug 21 ########## START ITERATION NO. 12 ########## Thu Aug 21 17:29:19 2014 12 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 1.04% 41.80% 0.00% 13.85% 19.78900146s >>> Total wall time: 0.00000000s >>> Total CPU time :21.24776900s ########## END ITERATION NO. 12 ########## Thu Aug 21 17:29:19 2014 It. 12 -16146.07595724 1.12D-07 -5.25D-05 1.29D-05 DIIS 9 21.24776900s LL Thu Aug 21 ########## START ITERATION NO. 13 ########## Thu Aug 21 17:29:21 2014 13 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 2.28% 49.87% 0.00% 11.87% 19.11108398s >>> Total wall time: 0.00000000s >>> Total CPU time :20.59586900s ########## END ITERATION NO. 13 ########## Thu Aug 21 17:29:21 2014 It. 13 -16146.07595724 2.27D-10 -2.85D-06 1.21D-06 DIIS 9 20.59586900s LL Thu Aug 21 ########## START ITERATION NO. 14 ########## Thu Aug 21 17:29:23 2014 14 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.89% 57.67% 0.00% 9.89% 18.12225342s >>> Total wall time: 0.00000000s >>> Total CPU time :19.19408200s ########## END ITERATION NO. 14 ########## Thu Aug 21 17:29:23 2014 It. 14 -16146.07595724 -3.64D-12 -1.08D-07 2.02D-07 DIIS 9 19.19408200s LL Thu Aug 21 ########## START ITERATION NO. 15 ########## Thu Aug 21 17:29:24 2014 15 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 7.58% 62.31% 0.00% 8.79% 17.43234253s >>> Total wall time: 0.00000000s >>> Total CPU time :19.02410800s ########## END ITERATION NO. 15 ########## Thu Aug 21 17:29:24 2014 It. 15 -16146.07595724 1.46D-11 -3.90D-08 2.89D-08 DIIS 9 19.02410800s LL Thu Aug 21 ########## START ITERATION NO. 16 ########## Thu Aug 21 17:29:26 2014 16 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 14.69% 65.93% 0.02% 7.52% 15.83859253s >>> Total wall time: 0.00000000s >>> Total CPU time :17.05940700s ########## END ITERATION NO. 16 ########## Thu Aug 21 17:29:26 2014 It. 16 -16146.07595724 1.64D-11 8.23D-08 4.15D-09 DIIS 9 17.05940700s LL Thu Aug 21 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-08 Allowed convergence:1.000D-06 * 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 -8938.933477911 0.00D+00 0.00D+00 0.00D+00 0.27995800s Scr. nuclei Thu Aug 21 It. 2 -15791.50829054 6.85D+03 -7.25D+01 1.15D+02 29.44852300s LL Thu Aug 21 It. 3 -15956.60912567 1.65D+02 8.13D+01 1.08D+02 DIIS 2 23.36644800s LL Thu Aug 21 It. 4 -16137.20351190 1.81D+02 -2.67D+01 1.50D+01 DIIS 3 25.45113100s LL Thu Aug 21 It. 5 -16144.73726945 7.53D+00 -8.13D+00 7.51D+00 DIIS 4 22.63455900s LL Thu Aug 21 It. 6 -16146.05020206 1.31D+00 2.17D+00 8.33D-01 DIIS 5 22.52057600s LL Thu Aug 21 It. 7 -16146.07553289 2.53D-02 3.53D-01 1.33D-01 DIIS 6 25.29115500s LL Thu Aug 21 It. 8 -16146.07594543 4.13D-04 -3.79D-02 2.00D-02 DIIS 7 22.47458300s LL Thu Aug 21 It. 9 -16146.07595623 1.08D-05 -6.85D-03 5.73D-04 DIIS 8 22.06864500s LL Thu Aug 21 It. 10 -16146.07595672 4.90D-07 -1.27D-04 3.29D-04 DIIS 9 22.50557900s LL Thu Aug 21 It. 11 -16146.07595713 4.08D-07 6.11D-05 1.58D-04 DIIS 9 21.62571300s LL Thu Aug 21 It. 12 -16146.07595724 1.12D-07 -5.25D-05 1.29D-05 DIIS 9 21.24776900s LL Thu Aug 21 It. 13 -16146.07595724 2.27D-10 -2.85D-06 1.21D-06 DIIS 9 20.59586900s LL Thu Aug 21 It. 14 -16146.07595724 -3.64D-12 -1.08D-07 2.02D-07 DIIS 9 19.19408200s LL Thu Aug 21 It. 15 -16146.07595724 1.46D-11 -3.90D-08 2.89D-08 DIIS 9 19.02410800s LL Thu Aug 21 It. 16 -16146.07595724 1.64D-11 8.23D-08 4.15D-09 DIIS 9 17.05940700s LL Thu Aug 21 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 16 iterations. * Average elapsed time per iteration: No 2-ints : 0.00000000s LL : 0.00000000s TOTAL ENERGY ------------ Electronic energy : -16146.075957236933 Other contributions to the total energy Nuclear repulsion energy : 0.000000000000 Sum of all contributions to the energy Total energy : -16146.075957236933 Eigenvalues ----------- * Block 1 in E1g: Omega = 1/2 * Closed shell, f = 1.0000 -2570.059189825 ( 2) -450.400279105 ( 2) -107.574241630 ( 2) -72.445328152 ( 2) -70.081836513 ( 2) -24.999113384 ( 2) -12.344756682 ( 2) -11.861437373 ( 2) -5.423024822 ( 2) * Virtual eigenvalues, f = 0.0000 -1.626247904 ( 2) -1.576795901 ( 2) -1.372866164 ( 2) -0.666897113 ( 2) -0.626010732 ( 2) -0.625220454 ( 2) 0.572884071 ( 2) 0.732717406 ( 2) 0.816112059 ( 2) 8.704938932 ( 2) 9.011921405 ( 2) 13.128761687 ( 2) 36.950397836 ( 2) 37.879408050 ( 2) 66.209577458 ( 2) 119.005726729 ( 2) 121.621383771 ( 2) 235.373745195 ( 2) 341.872015806 ( 2) 349.408773772 ( 2) 697.449973627 ( 2) 941.625652989 ( 2) 965.635855676 ( 2) 1839.965332011 ( 2) 2629.307254825 ( 2) 2717.391289544 ( 2) 4370.640370606 ( 2) 8000.524898155 ( 2) 8431.555610065 ( 2) 9349.860317687 ( 2) 18293.259861663 ( 2) 33467.956646887 ( 2) 58564.678493996 ( 2) 99989.486642126 ( 2) 169343.263224762 ( 2) 288491.144889402 ( 2) 501693.239476510 ( 2) 907630.633562885 ( 2) 1795955.053832176 ( 2) * Block 2 in E1g: Omega = 3/2 * Closed shell, f = 1.0000 -72.445328152 ( 2) -70.081836513 ( 2) -12.344756682 ( 2) -11.861437373 ( 2) * Virtual eigenvalues, f = 0.0000 -1.626247904 ( 2) -1.576795901 ( 2) -0.666897113 ( 2) -0.626010732 ( 2) 0.732717406 ( 2) 0.816112059 ( 2) 8.704938932 ( 2) 9.011921405 ( 2) 36.950397836 ( 2) 37.879408050 ( 2) 119.005726729 ( 2) 121.621383771 ( 2) 341.872015806 ( 2) 349.408773772 ( 2) 941.625652989 ( 2) 965.635855676 ( 2) 2629.307254824 ( 2) 2717.391289544 ( 2) 8000.524898155 ( 2) 8431.555610065 ( 2) * Block 3 in E1g: Omega = 5/2 * Closed shell, f = 1.0000 -70.081836513 ( 2) -11.861437373 ( 2) * Virtual eigenvalues, f = 0.0000 -1.576795901 ( 2) -0.626010732 ( 2) 0.816112059 ( 2) 9.011921405 ( 2) 37.879408050 ( 2) 121.621383771 ( 2) 349.408773772 ( 2) 965.635855676 ( 2) 2717.391289544 ( 2) 8431.555610065 ( 2) * Block 1 in E1u: Omega = 1/2 * Closed shell, f = 1.0000 -429.993286015 ( 2) -380.220272573 ( 2) -98.495001637 ( 2) -87.560700327 ( 2) -21.190324022 ( 2) -18.627201501 ( 2) -4.141198337 ( 2) -3.925270664 ( 2) -3.834664808 ( 2) -3.717510056 ( 2) -1.325554250 ( 2) * Virtual eigenvalues, f = 0.0000 -1.001239306 ( 2) -0.575901393 ( 2) -0.557131171 ( 2) -0.521970349 ( 2) -0.503167360 ( 2) 0.182153162 ( 2) 0.191474380 ( 2) 0.244670157 ( 2) 0.504672976 ( 2) 3.287852499 ( 2) 3.328338495 ( 2) 8.351823467 ( 2) 9.645351753 ( 2) 12.655769154 ( 2) 12.749221297 ( 2) 37.031449455 ( 2) 37.261694137 ( 2) 39.253536618 ( 2) 43.597888770 ( 2) 100.500259566 ( 2) 101.232901423 ( 2) 135.364807252 ( 2) 148.448084463 ( 2) 278.408687398 ( 2) 280.993100033 ( 2) 413.335955972 ( 2) 450.330477339 ( 2) 871.768675051 ( 2) 885.095043612 ( 2) 1155.408742755 ( 2) 1254.811431326 ( 2) 2988.334585496 ( 2) 3253.536347137 ( 2) 7242.375256997 ( 2) 7945.953754672 ( 2) 16605.890388616 ( 2) 18409.466172829 ( 2) 36634.044470573 ( 2) 41078.612276297 ( 2) 80148.168456880 ( 2) 90988.030315127 ( 2) 181634.449809513 ( 2) 208945.202380651 ( 2) 461482.329273372 ( 2) 538495.613157210 ( 2) * Block 2 in E1u: Omega = 3/2 * Closed shell, f = 1.0000 -380.220272573 ( 2) -87.560700327 ( 2) -18.627201501 ( 2) -3.925270664 ( 2) -3.834664808 ( 2) -3.717510056 ( 2) * Virtual eigenvalues, f = 0.0000 -1.001239306 ( 2) -0.575901393 ( 2) -0.557131171 ( 2) -0.503167360 ( 2) 0.182153162 ( 2) 0.191474380 ( 2) 0.504672976 ( 2) 3.287852500 ( 2) 3.328338495 ( 2) 9.645351753 ( 2) 12.655769154 ( 2) 12.749221297 ( 2) 37.031449455 ( 2) 37.261694137 ( 2) 43.597888770 ( 2) 100.500259566 ( 2) 101.232901423 ( 2) 148.448084463 ( 2) 278.408687398 ( 2) 280.993100033 ( 2) 450.330477338 ( 2) 871.768675051 ( 2) 885.095043612 ( 2) 1254.811431325 ( 2) 3253.536347137 ( 2) 7945.953754671 ( 2) 18409.466172829 ( 2) 41078.612276297 ( 2) 90988.030315127 ( 2) 208945.202380647 ( 2) 538495.613157200 ( 2) * Block 3 in E1u: Omega = 5/2 * Closed shell, f = 1.0000 -3.925270664 ( 2) -3.834664808 ( 2) * Virtual eigenvalues, f = 0.0000 -0.575901393 ( 2) -0.557131171 ( 2) 0.182153162 ( 2) 0.191474380 ( 2) 3.287852499 ( 2) 3.328338495 ( 2) 12.655769154 ( 2) 12.749221297 ( 2) 37.031449455 ( 2) 37.261694137 ( 2) 100.500259566 ( 2) 101.232901423 ( 2) 278.408687398 ( 2) 280.993100033 ( 2) 871.768675051 ( 2) 885.095043612 ( 2) * Block 4 in E1u: Omega = 7/2 * Closed shell, f = 1.0000 -3.834664808 ( 2) * Virtual eigenvalues, f = 0.0000 -0.557131172 ( 2) 0.191474380 ( 2) 3.328338495 ( 2) 12.749221297 ( 2) 37.261694137 ( 2) 101.232901423 ( 2) 280.993100033 ( 2) 885.095043612 ( 2) * Occupation in fermion symmetry E1g * Inactive orbitals 1/2 1/2 1/2 1/2 3/2 3/2 1/2 5/2 1/2 3/2 1/2 3/2 1/2 5/2 1/2 * Virtual orbitals 3/2 1/2 5/2 3/2 1/2 1/2 3/2 1/2 5/2 1/2 3/2 1/2 1/2 3/2 1/2 5/2 3/2 1/2 3/2 1/2 5/2 3/2 1/2 1/2 1/2 3/2 5/2 3/2 1/2 1/2 1/2 3/2 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 1/2 1/2 3/2 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 1/2 3/2 1/2 3/2 1/2 1/2 3/2 1/2 1/2 5/2 1/2 3/2 3/2 5/2 1/2 7/2 3/2 1/2 1/2 * Virtual orbitals 3/2 1/2 5/2 3/2 1/2 7/2 5/2 1/2 3/2 1/2 3/2 1/2 5/2 3/2 1/2 7/2 3/2 1/2 5/2 1/2 3/2 1/2 5/2 1/2 3/2 7/2 1/2 3/2 5/2 1/2 3/2 1/2 5/2 1/2 3/2 1/2 7/2 3/2 5/2 1/2 5/2 3/2 1/2 3/2 7/2 5/2 1/2 3/2 1/2 1/2 3/2 5/2 1/2 7/2 3/2 5/2 1/2 3/2 1/2 5/2 3/2 1/2 3/2 1/2 7/2 5/2 1/2 3/2 1/2 1/2 5/2 3/2 1/2 7/2 3/2 5/2 1/2 3/2 1/2 1/2 3/2 1/2 1/2 3/2 1/2 1/2 1/2 3/2 1/2 3/2 1/2 1/2 3/2 1/2 1/2 3/2 1/2 1/2 3/2 1/2 * Occupation of subblocks E1g: 1/2 3/2 5/2 closed shells (f=1.0000): 9 4 2 virtual shells (f=0.0000): 39 20 10 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 virtual shells (f=0.0000): 45 31 16 8 tot.num. of pos.erg shells: 56 37 18 9 * HOMO - LUMO gap: E(LUMO) : -1.62624790 au (symmetry E1g) - E(HOMO) : -1.32555425 au (symmetry E1u) ------------------------------------------ gap : -0.30069365 au * INFO: E(LUMO) - E(HOMO) small or negative. ************************************************************************** ********************** Mulliken population analysis ********************** ************************************************************************** Fermion ircop E1g ----------------- * Electronic eigenvalue no. 1: -2570.0591898254 (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: -450.40027910523 (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: -107.57424163006 (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: -72.445328152429 (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: -72.445328152421 (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: -70.081836513150 (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. 7: -70.081836513146 (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. 8: -70.081836513123 (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: -24.999113384185 (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: -12.344756681790 (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. 11: -12.344756681782 (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. 12: -11.861437373039 (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. 13: -11.861437373020 (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. 14: -11.861437373012 (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: -5.4230248217813 (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: -1.6262479042775 (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. 17: -1.6262479042461 (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. 18: -1.5767959011960 (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. 19: -1.5767959010907 (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. 20: -1.5767959010852 (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. 21: -1.3728661644267 (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: -0.6668971126857 (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. 23: -0.6668971126453 (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. 24: -0.6260107324352 (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. 25: -0.6260107323261 (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. 26: -0.6260107323157 (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: -0.6252204535673 (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: 0.5728840713730 (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: 0.7327174063820 (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: 0.7327174064926 (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: 0.8161120588338 (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: 0.8161120589549 (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: 0.8161120589798 (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: 8.7049389323815 (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. 35: 8.7049389324215 (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. 36: 9.0119214045708 (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. 37: 9.0119214046548 (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. 38: 9.0119214046974 (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. 39: 13.128761686535 (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: 36.950397835785 (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: 36.950397835794 (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: 37.879408049599 (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. 43: 37.879408049711 (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. 44: 37.879408049718 (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. 45: 66.209577457679 (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: 119.00572672870 (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. 47: 119.00572672873 (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. 48: 121.62138377064 (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. 49: 121.62138377072 (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. 50: 121.62138377078 (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: 235.37374519451 (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: 341.87201580626 (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: 341.87201580631 (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: 349.40877377165 (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: 349.40877377214 (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. 56: 349.40877377217 (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. 57: 697.44997362745 (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: 941.62565298869 (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: 941.62565298875 (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: 965.63585567603 (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: 965.63585567643 (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: 965.63585567646 (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: 1839.9653320110 (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: 2629.3072548244 (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. 65: 2629.3072548245 (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. 66: 2717.3912895436 (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. 67: 2717.3912895437 (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. 68: 2717.3912895438 (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: 4370.6403706056 (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: 8000.5248981547 (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. 71: 8000.5248981547 (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. 72: 8431.5556100648 (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: 8431.5556100648 (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: 8431.5556100649 (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: 9349.8603176869 (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: 18293.259861663 (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: 33467.956646887 (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: 58564.678493996 (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: 99989.486642126 (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: 169343.26322476 (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: 288491.14488940 (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: 501693.23947651 (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: 907630.63356288 (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: 1795955.0538322 (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 30.00000 | 10.00000 2.66667 2.66667 2.66667 4.00000 4.00000 4.00000 Fermion ircop E1u ----------------- * Electronic eigenvalue no. 1: -429.99328601521 (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: -380.22027257324 (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. 3: -380.22027257322 (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. 4: -98.495001637013 (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: -87.560700326717 (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. 6: -87.560700326711 (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. 7: -21.190324022040 (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: -18.627201501235 (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: -18.627201501181 (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: -4.1411983372968 (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: -3.9252706635976 (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: -3.9252706635854 (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. 13: -3.9252706635773 (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. 14: -3.8346648081642 (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. 15: -3.8346648081633 (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. 16: -3.8346648081617 (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: -3.8346648081355 (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. 18: -3.7175100563135 (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: -3.7175100561859 (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: -1.3255542498413 (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: -1.0012393055688 (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. 22: -1.0012393055298 (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. 23: -0.5759013932347 (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. 24: -0.5759013932158 (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. 25: -0.5759013931401 (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. 26: -0.5571311715092 (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: -0.5571311713665 (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: -0.5571311713602 (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: -0.5571311713502 (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: -0.5219703494242 (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: -0.5031673600966 (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. 32: -0.5031673600837 (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. 33: 0.1821531621646 (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. 34: 0.1821531622652 (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. 35: 0.1821531622799 (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. 36: 0.1914743797045 (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. 37: 0.1914743798409 (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. 38: 0.1914743798421 (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. 39: 0.1914743798449 (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. 40: 0.2446701573340 (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: 0.5046729758719 (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. 42: 0.5046729759506 (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. 43: 3.2878524994365 (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. 44: 3.2878524994883 (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. 45: 3.2878524995152 (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: 3.3283384946412 (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. 47: 3.3283384946978 (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. 48: 3.3283384947002 (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. 49: 3.3283384947033 (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. 50: 8.3518234674443 (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: 9.6453517533315 (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: 9.6453517533564 (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: 12.655769153710 (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. 54: 12.655769153719 (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. 55: 12.655769153735 (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. 56: 12.749221297334 (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. 57: 12.749221297356 (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: 12.749221297362 (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. 59: 12.749221297362 (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. 60: 37.031449455071 (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. 61: 37.031449455077 (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: 37.031449455081 (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. 63: 37.261694136865 (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. 64: 37.261694136886 (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. 65: 37.261694136891 (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. 66: 37.261694136896 (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. 67: 39.253536618162 (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: 43.597888769959 (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. 69: 43.597888769986 (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. 70: 100.50025956560 (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: 100.50025956561 (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. 72: 100.50025956561 (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. 73: 101.23290142312 (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: 101.23290142315 (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: 101.23290142316 (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: 101.23290142318 (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: 135.36480725179 (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: 148.44808446255 (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: 148.44808446293 (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: 278.40868739840 (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. 81: 278.40868739840 (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. 82: 278.40868739842 (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. 83: 280.99310003253 (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. 84: 280.99310003254 (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. 85: 280.99310003257 (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: 280.99310003260 (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. 87: 413.33595597199 (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: 450.33047733845 (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: 450.33047733874 (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: 871.76867505115 (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. 91: 871.76867505117 (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. 92: 871.76867505117 (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. 93: 885.09504361203 (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. 94: 885.09504361204 (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. 95: 885.09504361205 (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. 96: 885.09504361205 (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. 97: 1155.4087427549 (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: 1254.8114313253 (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: 1254.8114313256 (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: 2988.3345854963 (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: 3253.5363471370 (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: 3253.5363471371 (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: 7242.3752569975 (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: 7945.9537546715 (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.105: 7945.9537546716 (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.106: 16605.890388616 (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: 18409.466172829 (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: 18409.466172829 (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: 36634.044470573 (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: 41078.612276297 (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: 41078.612276297 (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: 80148.168456880 (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: 90988.030315127 (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.114: 90988.030315127 (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.115: 181634.44980951 (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: 208945.20238065 (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.117: 208945.20238065 (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.118: 461482.32927337 (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: 538495.61315720 (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: 538495.61315721 (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 70.00000 | 10.00000 2.66667 2.66667 2.66667 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 4.00000 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 4.00000 4.00000 2.00000 ***************************************************** ********** E N D of D I R A C output ********** ***************************************************** Date and time (Linux) : Thu Aug 21 17:29:27 2014 Host name : comp04 Dynamical Memory Usage Summary Mean allocation size (Mb) : 327.82 Largest 10 allocations 2288.82 Mb at subroutine pamana_+0xa3 for WORK in PAMANA 2288.82 Mb at subroutine psidhf_+0xb4 for WORK in PSIDHF 2288.82 Mb at subroutine pamset_+0x19f8 for WORK in PAMSET - 2 2288.82 Mb at subroutine gmotra_+0x3f59 for WORK in GMOTRA - part 2 2288.82 Mb at subroutine gmotra_+0x63a4 for WORK in GMOTRA 2288.82 Mb at subroutine pamset_+0xb1 for WORK in PAMSET - 1 2288.82 Mb at subroutine MAIN__+0x2a4 for test allocation of work array in DIRAC mai 4.80 Mb at subroutine butobs_no_work_+0x9a for buf in butobs 4.80 Mb at subroutine butobs_no_work_+0x9a for buf in butobs 4.80 Mb at subroutine butobs_no_work_+0x9a for buf in butobs Peak memory usage (Mb) : 2289.00 reached at subroutine : butobs_no_work_+0x9a for variable : buf in butobs MEMGET high-water mark: 0.00 MB ***************************************************** >>>> Node 0, utime: 403, stime: 10, minflt: 25732, majflt: 19, nvcsw: 2348, nivcsw: 746726, maxrss: 237840 >>>> Total WALL time used in DIRAC: 36s