DIRAC pam run in /home/milias/Work/qch/runs/miro_ilias_qch_systems/UF6/dirac/atomic_start DIRAC serial starts by allocating 1000000000 words (7629 MB) of memory out of the allowed maximum of 4200000000 words (32043 MB) Note: maximum allocatable memory for serial run can be set by pam --aw ******************************************************************************* * * * O U T P U T * * from * * * * @@@@@ @@ @@@@@ @@@@ @@@@@ * * @@ @@ @@ @@ @@ @@ @@ * * @@ @@ @@ @@@@@ @@@@@@ @@ * * @@ @@ @@ @@ @@ @@ @@ @@ * * @@@@@ @@ @@ @@ @@ @@ @@@@@ * * * * * %}ZS)S?$=$)]S?$%%>SS$%S$ZZ6cHHMHHHHHHHHMHHM&MHbHH6$L/:$)S6HMMMMMMMMMMMMMMMMMMMMMMR6M]&&$6HR$&6(i::::::|i|:::::::-:-::( $S?$$)$?$%?))?S/]#MMMMMMMMMMMMMMMMMMMMMMMMMMHM1HRH9R&$$$|):?:/://|:/::/:/.::.:$ SS$%%?$%((S)?Z[6MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM&HF$$&/)S?<~::!!:::::::/:-:|.S SS%%%%S$%%%$$MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHHHHHHM>?/S/:/:::`:/://:/::-::S ?$SSSS?%SS$)MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM/4?:S:/:::/:::/:/:::.::? S$(S?S$%(?$HMMMMMMMMMMMMMMMMM#&7RH99MMMMMMMMMMMMMMMMMMHHHd$/:::::/::::::-//.:.S (?SS(%)S&HMMMMMMMMMMMMMMMMM#S|///???$9HHMMMMMMMMMDSZ&1S/??~:///::|/!:/-:-:.( $S?%?:``?/*?##*)$:/> `((%://::/:::::/::/$ S$($$)HdMMMMMMMMMMMMMMMP: . ` ` ` ` `- `Z<:>?::/:::::|:iS c%%%&HMMMMMMMMMMMMMMMM6: `$%)>%%!:::::c S?%/MMMMMMMMMMMMMMMMMMH- /ZSS>?:?~:;/::S $SZ?MMMMMMMMMMMMMMMMMH?. \"&((/?//?|:::$ $%$%&MMMMMMMMMMMMMMMMM:. ?%/S:: $%%< ,HMMMMMMMF :::?:///:|:::$ )[$S$S($|_i:#>::*H&?/::.::/:\"://:?>>`:&HMHSMMMM$:`- MMHMMMMHHT .)i/?////::/) $$[$$>$}:dHH&$$--?S::-:.:::--/-:``./::>%Zi?)&/?`:.` `H?$T*\" ` /%?>%:)://ii$ $&=&/ZS}$RF<:?/-.|%r/:::/:/:`.-.-..|::S//!`\"`` >??: `SSb[Z(Z?&%:::../S$$:>:::i`.`. `-.` ` ,>%%%:>/>/!|:/Z $$&/F&1$c$?>:>?/,>?$$ZS/::/:-: ... |S?S)S?<~:::::$ &$&$&$k&>>|?<:?Z&S$$$/$S///||..- -.- /((S$:%<:///:/= $&>1MHHMMMM6M9MMMM$Z$}$S%/:::.`. .:/,,,dcb>/:. ((SSSS%:)!//i|$ MMMMMMMMMMMR&&RRRHR&&($(?:|i::- .:%&S&$[&H&`` ../>%;/?>??:<::>M MMMMMMMMMMMMS/}S$&&H&[$SS//:::.:. . . .v?://:M MMMMMMMMMMMM?}$/$$kMM&&$(%/?//:..`. .|//1d/`://?*/*/\"` ` .:/(SS$%(S%)):%M MMMMMMMMMMMM(}$$>&&MMHR#$S%%:?::.:|-.`:;&&b/D/$p=qpv//b/~` :/~~%%??$=$)Z$S+;M MMMMMMMMMMMM[|S$$Z1]MMMMD[$?$:>)/::: :/?:``???bD&{b<<-` .,:/)|SS(}Z/$$?/[&]HMMMMMMMH1[/7SS(?:/..-` ::/Sc,/_, _<$?SS%$S/&c&&$&>//$&Z$/?_.bHMMMMMMMMMMM&6HRM9H6]ZkM MMMMMMMMMMMMMMM/ `TMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHMH6RH&R6&M MMMMMMMMMMMMMMMM -|?HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMFHH6HMD&&M MMMMMMMMMMMMMMMMk ..:~?9MMMMMMMMMMMMM#`:MMMMMMMMMMMMMMMMMMMMMMMMMMMMM9MHkR6&FM MMMMMMMMMMMMMMMMM/ .-!:%$ZHMMMMMMMMMR` dMMMMMMMMMMMMMMMMMMMMMMMMMMMMM9MRMHH9&M MMMMMMMMMMMMMMMMMML,:.-|::/?&&MMMMMM` .MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHRMH&&6M MMMMMMMMMMMMMMMMMMMc%>/:::i<:SMMMMMMHdMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHHM&969kM MMMMMMMMMMMMMMMMMMMMSS/$$/(|HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHH&HH&M MMMMMMMMMMMMMMMMMMMM6S/?/MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMR96H1DR1M MMMMMMMMMMMMMMMMMMMMM&$MHMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHMH691&&M MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&R&9ZM MMMMMMMMMMMMMMMMMMMMMMMMMRHMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&96][6M MMMMMMMMMMMMMMMMMMMMMMMMp?:MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM96HH1][FM MMMMMMMMMMMMMMMMMMMMMMMM> -HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&1k&$&M ******************************************************************************* * * * ========================================================= * * Program for Atomic and Molecular * * Direct Iterative Relativistic All-electron Calculations * * ========================================================= * * * * * * Written by: * * * * Radovan Bast UiT The Arctic University of Norway * * Trond Saue Universite Toulouse III France * * Lucas Visscher VU University Amsterdam Netherlands * * Hans Joergen Aa. Jensen University of Southern Denmark Denmark * * * * with contributions from: * * * * Vebjoern Bakken University of Oslo Norway * * Kenneth G. Dyall Schrodinger, Inc., Portland USA * * Sebastien Dubillard University of Strasbourg France * * Ulf Ekstroem University of Oslo Norway * * Ephraim Eliav University of Tel Aviv Israel * * Thomas Enevoldsen University of Southern Denmark Denmark * * Elke Fasshauer UiT The Arctic University of Norway * * Timo Fleig Universite Toulouse III France * * Olav Fossgaard UiT The Arctic University of Norway * * Andre S. P. Gomes CNRS/Universite de Lille France * * Trygve Helgaker University of Oslo Norway * * Johan Henriksson Linkoeping University Sweden * * Miroslav Ilias Matej Bel University Slovakia * * Christoph R. Jacob TU Braunschweig Germany * * Stefan Knecht ETH Zuerich Switzerland * * Stanislav Komorovsky UiT The Arctic University of Norway * * Ossama Kullie University of Kassel Germany * * Jon K. Laerdahl University of Oslo Norway * * Christoffer V. Larsen University of Southern Denmark Denmark * * Yoon Sup Lee KAIST, Daejeon South Korea * * Huliyar S. Nataraj BME/Budapest Univ. Tech. & Econ. Hungary * * Malaya Kumar Nayak xxx India * * Patrick Norman Linkoeping University Sweden * * Malgorzata Olejniczak CNRS/Universite de Lille France * * Jeppe Olsen Aarhus University Denmark * * Young Choon Park KAIST, Daejeon South Korea * * Jesper K. Pedersen University of Southern Denmark Denmark * * Markus Pernpointner University of Heidelberg Germany * * Roberto Di Remigio UiT The Arctic University of Norway * * Kenneth Ruud UiT The Arctic University of Norway * * Pawel Salek Stockholm Inst. of Technology Sweden * * Bernd Schimmelpfennig Karlsruhe Institute of Technology Germany * * Jetze Sikkema VU University Amsterdam Netherlands * * Andreas J. Thorvaldsen UiT The Arctic University of Norway * * Joern Thyssen University of Southern Denmark Denmark * * Joost van Stralen VU University Amsterdam Netherlands * * Sebastien Villaume Linkoeping University Sweden * * Olivier Visser University of Groningen Netherlands * * Toke Winther University of Southern Denmark Denmark * * Shigeyoshi Yamamoto Chukyo University Japan * * * * For the complete list of contributors to the DIRAC code see our * * website http://www.diracprogram.org * * * * This is an experimental code. The authors accept no responsibility * * for the performance of the code or for the correctness of the results. * * * * The code (in whole or part) is not to be reproduced for further * * distribution without the written permission of the authors or * * their representatives. * * * * If results obtained with this code are published, an * * appropriate citation would be: * * * * DIRAC, a relativistic ab initio electronic structure program, * * Release DIRAC15 (2015), * * written by R. Bast, T. Saue, L. Visscher, and H. J. Aa. Jensen, * * with contributions from V. Bakken, K. G. Dyall, S. Dubillard, * * U. Ekstroem, E. Eliav, T. Enevoldsen, E. Fasshauer, T. Fleig, * * O. Fossgaard, A. S. P. Gomes, T. Helgaker, J. Henriksson, M. Ilias, * * Ch. R. Jacob, S. Knecht, S. Komorovsky, O. Kullie, J. K. Laerdahl, * * C. V. Larsen, Y. S. Lee, H. S. Nataraj, M. K. Nayak, P. Norman, * * G. Olejniczak, J. Olsen, Y. C. Park, J. K. Pedersen, M. Pernpointner, * * R. Di Remigio, K. Ruud, P. Salek, B. Schimmelpfennig, J. Sikkema, * * A. J. Thorvaldsen, J. Thyssen, J. van Stralen, S. Villaume, O. Visser, * * T. Winther, and S. Yamamoto (see http://www.diracprogram.org). * * * ******************************************************************************* --- Git version information --- Git branch : master Last git commit hash : bebfe01 Last git commit author : Radovan Bast Last git commit date : Sun Oct 25 23:59:54 2015 +0100 --- Configuration and build info --- Who compiled : milias Compiled on server : login Operating system : Linux-2.6.32-504.23.4.el6.x86_64 Python version : 2.6.6 CMake version : 2.8.12.2 CMake generator : Unix Makefiles CMake build type : release MPI parallelization : False MPI launcher : unknown 64-bit integers : True Fortran compiler : /mnt/apps/intel/composer_xe_2013_sp1.1.106/bin/intel64/ifort Fortran compiler version : 14.0 Fortran compiler flags : -xHost -w -assume byterecl -g -traceback -DVAR_IFORT -i8 C compiler : /mnt/apps/intel/composer_xe_2013_sp1.1.106/bin/intel64/icc C compiler version : 14.0 C compiler flags : -xHost -g -wd981 -wd279 -wd383 -wd1572 -wd177 C++ compiler : /mnt/apps/intel/composer_xe_2013_sp1.1.106/bin/intel64/icpc C++ compiler version : 14.0.1 C++ compiler flags : -xHost -Wno-unknown-pragmas Static linking : False Builtin BLAS library : OFF Builtin LAPACK library : OFF Mathematical libraries : unknown Explicit libraries : unknown Modules definitions : HAVE_MKL_BLAS;HAVE_MKL_LAPACK;MOD_UNRELEASED;SYS_LINUX;PRG_DIRAC;INT_STAR8;INSTALL_WRKMEM=64000000;MOD_QCORR;HAS_PCMSOLVER;HAS_STIELTJES;MOD_INTEREST;MOD_LAO_REARRANGED;MOD_MCSCF_spinfree;MOD_AOOSOC;MOD_ERI;MOD_DNF;MOD_ESR;MOD_KRCC;MOD_SRDFT Configuration time : 2016-03-05 12:21:01.433797 ----------------------------------------------------------------- Selftest of ISO_C_BINDING Fortran - C/C++ interoperability PASSED Execution time and host ----------------------- Date and time (Linux) : Sat Jun 25 09:20:06 2016 Host name : comp06 Contents of the input file -------------------------- **DIRAC .TITLE atomic start for UF6 .WAVE FUNCTION .ANALYZE **INTEGRALS *READIN .UNCONTRACTED **HAMILTONIAN .X2C #.DFT #BP86 *AMFI .AMFICH +4 **WAVE FUNCTION .SCF *SCF # does not depened upon U atom occupation .ATOMST AFUXXX 1 1..46 1.00 AFFXXX 2 1,2 1.00 3..5 0.8333 #.CLOSED SHELL #92 98 .EVCCNV 1.0D-7 5.0D-5 .MAXITR 200 **ANALYZE .MULPOP *MULPOP .VECPOP all all *END OF Contents of the molecule file ----------------------------- INTGRL UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). C 2 3 Z Y XA 92.0 1 U 0.000 0.000 0.000 LARGE BASIS dyall.v2z 9.0 3 F 1.999 0.000 0.000 F 0.000 1.999 0.000 F 0.000 0.000 1.999 LARGE BASIS dyall.v2z FINISH ************************************************************************** ************************* atomic start for UF6 ************************* ************************************************************************** Jobs in this run: * 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 ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Coordinates are entered in Angstroms and converted to atomic units. - Conversion factor : 1 bohr = 0.52917721 A Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.242131011943 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components ---------------------------------------------------------------------- total: 7 146 551 551 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7775625417 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7775625417 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7775625417 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7775625417 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7775625417 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7775625417 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9990000000 0.0000000000 0.0000000000 F -1.9990000000 0.0000000000 0.0000000000 F 0.0000000000 1.9990000000 0.0000000000 F 0.0000000000 -1.9990000000 0.0000000000 F 0.0000000000 0.0000000000 1.9990000000 F 0.0000000000 0.0000000000 -1.9990000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.999000 0.000000 F 2 1.999000 3.998000 0.000000 F 1 1.999000 2.827013 2.827013 0.000000 F 2 1.999000 2.827013 2.827013 3.998000 0.000000 F 1 1.999000 2.827013 2.827013 2.827013 2.827013 0.000000 F 2 1.999000 2.827013 2.827013 2.827013 2.827013 3.998000 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.242131011943 GETLAB: AO-labels ----------------- * Large components: 95 1 L U 1 s 2 L U 1 px 3 L U 1 py 4 L U 1 pz 5 L U 1 dxx 6 L U 1 dxy 7 L U 1 dxz 8 L U 1 dyy 9 L U 1 dyz 10 L U 1 dzz 11 L U 1 fxxx 12 L U 1 fxxy 13 L U 1 fxxz 14 L U 1 fxyy 15 L U 1 fxyz 16 L U 1 fxzz 17 L U 1 fyyy 18 L U 1 fyyz 19 L U 1 fyzz 20 L U 1 fzzz 21 L U 1 g400 22 L U 1 g310 23 L U 1 g301 24 L U 1 g220 25 L U 1 g211 26 L U 1 g202 27 L U 1 g130 28 L U 1 g121 29 L U 1 g112 30 L U 1 g103 31 L U 1 g040 32 L U 1 g031 33 L U 1 g022 34 L U 1 g013 35 L U 1 g004 36 L F 1 s 37 L F 2 s 38 L F 1 px 39 L F 1 py 40 L F 1 pz 41 L F 2 px 42 L F 2 py 43 L F 2 pz 44 L F 1 dxx 45 L F 1 dxy 46 L F 1 dxz 47 L F 1 dyy 48 L F 1 dyz 49 L F 1 dzz 50 L F 2 dxx 51 L F 2 dxy 52 L F 2 dxz 53 L F 2 dyy 54 L F 2 dyz 55 L F 2 dzz 56 L F 1 s 57 L F 2 s 58 L F 1 px 59 L F 1 py 60 L F 1 pz 61 L F 2 px 62 L F 2 py 63 L F 2 pz 64 L F 1 dxx 65 L F 1 dxy 66 L F 1 dxz 67 L F 1 dyy 68 L F 1 dyz 69 L F 1 dzz 70 L F 2 dxx 71 L F 2 dxy 72 L F 2 dxz 73 L F 2 dyy 74 L F 2 dyz 75 L F 2 dzz 76 L F 1 s 77 L F 2 s 78 L F 1 px 79 L F 1 py 80 L F 1 pz 81 L F 2 px 82 L F 2 py 83 L F 2 pz 84 L F 1 dxx 85 L F 1 dxy 86 L F 1 dxz 87 L F 1 dyy 88 L F 1 dyz 89 L F 1 dzz 90 L F 2 dxx 91 L F 2 dxy 92 L F 2 dxz 93 L F 2 dyy 94 L F 2 dyz 95 L F 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 95 1 L Ag U s 2 L Ag U dxx 3 L Ag U dyy 4 L Ag U dzz 5 L Ag U g400 6 L Ag U g220 7 L Ag U g202 8 L Ag U g040 9 L Ag U g022 10 L Ag U g004 11 L Ag F s 12 L Ag F px 13 L Ag F dxx 14 L Ag F dyy 15 L Ag F dzz 16 L Ag F s 17 L Ag F py 18 L Ag F dxx 19 L Ag F dyy 20 L Ag F dzz 21 L Ag F s 22 L Ag F pz 23 L Ag F dxx 24 L Ag F dyy 25 L Ag F dzz 26 L B1uU pz 27 L B1uU fxxz 28 L B1uU fyyz 29 L B1uU fzzz 30 L B1uF pz 31 L B1uF dxz 32 L B1uF pz 33 L B1uF dyz 34 L B1uF s 35 L B1uF pz 36 L B1uF dxx 37 L B1uF dyy 38 L B1uF dzz 39 L B2uU py 40 L B2uU fxxy 41 L B2uU fyyy 42 L B2uU fyzz 43 L B2uF py 44 L B2uF dxy 45 L B2uF s 46 L B2uF py 47 L B2uF dxx 48 L B2uF dyy 49 L B2uF dzz 50 L B2uF py 51 L B2uF dyz 52 L B3gU dyz 53 L B3gU g211 54 L B3gU g031 55 L B3gU g013 56 L B3gF dyz 57 L B3gF pz 58 L B3gF dyz 59 L B3gF py 60 L B3gF dyz 61 L B3uU px 62 L B3uU fxxx 63 L B3uU fxyy 64 L B3uU fxzz 65 L B3uF s 66 L B3uF px 67 L B3uF dxx 68 L B3uF dyy 69 L B3uF dzz 70 L B3uF px 71 L B3uF dxy 72 L B3uF px 73 L B3uF dxz 74 L B2gU dxz 75 L B2gU g301 76 L B2gU g121 77 L B2gU g103 78 L B2gF pz 79 L B2gF dxz 80 L B2gF dxz 81 L B2gF px 82 L B2gF dxz 83 L B1gU dxy 84 L B1gU g310 85 L B1gU g130 86 L B1gU g112 87 L B1gF py 88 L B1gF dxy 89 L B1gF px 90 L B1gF dxy 91 L B1gF dxy 92 L Au U fxyz 93 L Au F dyz 94 L Au F dxz 95 L Au F dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of large orbitals in each symmetry: 146 92 92 38 92 38 38 15 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 26 functions: U s 17 functions: U dxx 17 functions: U dyy 17 functions: U dzz 2 functions: U g400 2 functions: U g220 2 functions: U g202 2 functions: U g040 2 functions: U g022 2 functions: U g004 10 functions: F s 1+2 6 functions: F px 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F py 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 10 functions: F s 1+2 6 functions: F pz 1-2 1 functions: F dxx 1+2 1 functions: F dyy 1+2 1 functions: F dzz 1+2 Symmetry B1u( 2) 23 functions: U pz 12 functions: U fxxz 12 functions: U fyyz 12 functions: U fzzz 6 functions: F pz 1+2 1 functions: F dxz 1-2 6 functions: F pz 1+2 1 functions: F dyz 1-2 10 functions: F s 1-2 6 functions: F pz 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 Symmetry B2u( 3) 23 functions: U py 12 functions: U fxxy 12 functions: U fyyy 12 functions: U fyzz 6 functions: F py 1+2 1 functions: F dxy 1-2 10 functions: F s 1-2 6 functions: F py 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F py 1+2 1 functions: F dyz 1-2 Symmetry B3g( 4) 17 functions: U dyz 2 functions: U g211 2 functions: U g031 2 functions: U g013 1 functions: F dyz 1+2 6 functions: F pz 1-2 1 functions: F dyz 1+2 6 functions: F py 1-2 1 functions: F dyz 1+2 Symmetry B3u( 5) 23 functions: U px 12 functions: U fxxx 12 functions: U fxyy 12 functions: U fxzz 10 functions: F s 1-2 6 functions: F px 1+2 1 functions: F dxx 1-2 1 functions: F dyy 1-2 1 functions: F dzz 1-2 6 functions: F px 1+2 1 functions: F dxy 1-2 6 functions: F px 1+2 1 functions: F dxz 1-2 Symmetry B2g( 6) 17 functions: U dxz 2 functions: U g301 2 functions: U g121 2 functions: U g103 6 functions: F pz 1-2 1 functions: F dxz 1+2 1 functions: F dxz 1+2 6 functions: F px 1-2 1 functions: F dxz 1+2 Symmetry B1g( 7) 17 functions: U dxy 2 functions: U g310 2 functions: U g130 2 functions: U g112 6 functions: F py 1-2 1 functions: F dxy 1+2 6 functions: F px 1-2 1 functions: F dxy 1+2 1 functions: F dxy 1+2 Symmetry Au ( 8) 12 functions: U fxyz 1 functions: F dyz 1-2 1 functions: F dxz 1-2 1 functions: F dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * 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 * Initial Automatic occupation based on: Total charge of atoms = 146 Charge of molecule = 0 i.e. no. of electrons = 146 =========================================================================== *SCF: Set-up for Hartree-Fock calculation: =========================================================================== * Number of fermion irreps: 2 * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Atomic start: 2 atom cffile occ orbitals U AFUXXX 1.00 1..46 F AFFXXX 1.00 1,2 0.83 3..5 * Scaling of active-active block correction to open shell Fock operator 0.500000 ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 200 * No quadratic convergent Hartree-Fock * DHF occupation is allowed to change during SCF cycles. * 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 :all - Orbitals in fermion ircop E1u :all * Print level: 1 ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- UF6 molecule (Oh),D2h, v2z basis d(UF)=1.999A (Seip,Acta Chem.Scand,19,1955(1965)). Coordinates are entered in Angstroms and converted to atomic units. - Conversion factor : 1 bohr = 0.52917721 A Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the xy-plane Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B1u | 1 1 -1 -1 -1 -1 1 1 B2u | 1 -1 1 -1 -1 1 -1 1 B3g | 1 -1 -1 1 1 -1 -1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2g | 1 -1 1 -1 1 -1 1 -1 B1g | 1 1 -1 -1 1 1 -1 -1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B1u B2u B3g B3u B2g B1g Au -----+---------------------------------------- Ag | Ag B1u B2u B3g B3u B2g B1g Au B1u | B1u Ag B3g B2u B2g B3u Au B1g B2u | B2u B3g Ag B1u B1g Au B3u B2g B3g | B3g B2u B1u Ag Au B1g B2g B3u B3u | B3u B2g B1g Au Ag B1u B2u B3g B2g | B2g B3u Au B1g B1u Ag B3g B2u B1g | B1g Au B3u B2g B2u B3g Ag B1u Au | Au B1g B2g B3u B3g B2u B1u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B1u i B2u j B3g k B3u k B2g j B1g i Au 1 QM-QM nuclear repulsion energy : 1529.242131011943 Atoms and basis sets -------------------- Number of atom types: 2 Total number of atoms: 7 label atoms charge prim cont basis ---------------------------------------------------------------------- U 1 92 347 347 L - [26s23p17d12f2g|26s23p17d12f2g] F 6 9 34 34 L - [10s6p1d|10s6p1d] ---------------------------------------------------------------------- 551 551 L - large components 1284 1284 S - small components ---------------------------------------------------------------------- total: 7 146 1835 1835 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 21 1 U x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 F 1 x 3.7775625417 5 y 0.0000000000 6 z 0.0000000000 7 F 2 x -3.7775625417 8 y 0.0000000000 9 z 0.0000000000 10 F 1 x 0.0000000000 11 y 3.7775625417 12 z 0.0000000000 13 F 2 x 0.0000000000 14 y -3.7775625417 15 z 0.0000000000 16 F 1 x 0.0000000000 17 y 0.0000000000 18 z 3.7775625417 19 F 2 x 0.0000000000 20 y 0.0000000000 21 z -3.7775625417 Cartesian coordinates in XYZ format (angstrom) ---------------------------------------------- 7 U 0.0000000000 0.0000000000 0.0000000000 F 1.9990000000 0.0000000000 0.0000000000 F -1.9990000000 0.0000000000 0.0000000000 F 0.0000000000 1.9990000000 0.0000000000 F 0.0000000000 -1.9990000000 0.0000000000 F 0.0000000000 0.0000000000 1.9990000000 F 0.0000000000 0.0000000000 -1.9990000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 4 4 2 4 2 2 0 Symmetry 1 1 F x [ 4 - 7 ]/2 2 F y [ 11 - 14 ]/2 3 F z [ 18 - 21 ]/2 Symmetry 2 4 U z 3 5 F z [ 6 + 9 ]/2 6 F z [ 12 + 15 ]/2 7 F z [ 18 + 21 ]/2 Symmetry 3 8 U y 2 9 F y [ 5 + 8 ]/2 10 F y [ 11 + 14 ]/2 11 F y [ 17 + 20 ]/2 Symmetry 4 12 F z [ 12 - 15 ]/2 13 F y [ 17 - 20 ]/2 Symmetry 5 14 U x 1 15 F x [ 4 + 7 ]/2 16 F x [ 10 + 13 ]/2 17 F x [ 16 + 19 ]/2 Symmetry 6 18 F z [ 6 - 9 ]/2 19 F x [ 16 - 19 ]/2 Symmetry 7 20 F y [ 5 - 8 ]/2 21 F x [ 10 - 13 ]/2 Interatomic separations (in Angstroms): --------------------------------------- U F 1 F 2 F 1 F 2 F 1 U 0.000000 F 1 1.999000 0.000000 F 2 1.999000 3.998000 0.000000 F 1 1.999000 2.827013 2.827013 0.000000 F 2 1.999000 2.827013 2.827013 3.998000 0.000000 F 1 1.999000 2.827013 2.827013 2.827013 2.827013 0.000000 F 2 1.999000 2.827013 2.827013 2.827013 2.827013 3.998000 F 2 F 2 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 bond distance: F 1 U 1.999000 bond distance: F 2 U 1.999000 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 1 U F 1 90.000 bond angle: F 1 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 90.000 bond angle: F 2 U F 2 90.000 bond angle: F 2 U F 1 180.000 Nuclear repulsion energy : 1529.242131011943 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 S B1u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B2u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S B3u * Deleted: 35(Proj: 34, Lindep: 1) Smin: 0.61E-08 S Au * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.38E-03 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 S Ag * Deleted: 94(Proj: 92, Lindep: 2) Smin: 0.21E-08 S B3g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B2g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 S B1g * Deleted: 15(Proj: 14, Lindep: 1) Smin: 0.10E-08 >>> Time used in Lwdn_a is 1.25 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) Output from MODHAM ------------------ * Applied strict kinetic balance ! SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 0.246575342465753 1 .atom-nucleus charge: 92 partial charge: 2.52054794520548 2 .atom-nucleus charge: 9 partial charge: 0.246575342465753 3 .atom-nucleus charge: 9 partial charge: 0.246575342465753 4 .atom-nucleus charge: 9 partial charge: 0.246575342465753 5 .atom-nucleus charge: 9 partial charge: 0.246575342465753 6 .atom-nucleus charge: 9 partial charge: 0.246575342465753 7 .atom-nucleus charge: 9 partial charge: 0.246575342465753 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 2 *** calculate AMFI for atom type 1 with atomic charge 92 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.92.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators charge on the calculated atom: 3 Mean-field summation for electrons #: 89 ...electronic occupation of Ac: [Rn]7s^2 6d^1 **** Written to the file TOSCF for "relscf" **** charge: 92.000 nprimit: 26 23 17 12 closed sh.: 7 5 3 1 open sh.: 0 0 1 0 *** PROGRAM AT34 - ALLIANT - @V *** ----------------------------------- SYMMETRY SPECIES S P D F NUMBER OF BASIS FUNCTIONS: 26 23 17 12 NUMBER OF CLOSED SHELLS : 7 5 3 1 OPEN SHELL OCCUPATION : 0 0 1 0 ### SCF ITERATIONS ### ### NON-RELATIVISTIC APPROX. ### 1. iteration, total energy: 0.000000000000 2. iteration, total energy: -14798.708357321335 3. iteration, total energy: -23846.153245106711 4. iteration, total energy: -23786.347216214755 5. iteration, total energy: -25118.219468532076 6. iteration, total energy: -25601.881715738367 7. iteration, total energy: -25633.822305613761 8. iteration, total energy: -25651.815048355609 9. iteration, total energy: -25660.556259777688 10. iteration, total energy: -25661.043835519471 11. iteration, total energy: -25661.146553616400 12. iteration, total energy: -25661.179227834091 13. iteration, total energy: -25661.194383850692 14. iteration, total energy: -25661.194773059793 15. iteration, total energy: -25661.194973804468 16. iteration, total energy: -25661.195001943554 17. iteration, total energy: -25661.195038084854 18. iteration, total energy: -25661.195038472430 19. iteration, total energy: -25661.195036963018 20. iteration, total energy: -25661.195038049424 21. iteration, total energy: -25661.195040816659 22. iteration, total energy: -25661.195037677629 23. iteration, total energy: -25661.195037748847 23. iteration, total energy: -25661.195037707541 ### NON-RELATIVISTIC APPROX. ### 23 -0.2566119504D+05 -0.5132246459D+05 0.2566126955D+05 -0.1999997096D+01 ### SCF ITERATIONS ### ### EV APPROX. ### 1. iteration, total energy: -26651.981271013705 2. iteration, total energy: -27943.712613765660 3. iteration, total energy: -27946.521484303237 4. iteration, total energy: -27947.198941515700 5. iteration, total energy: -27947.588757957063 6. iteration, total energy: -27947.598244276545 7. iteration, total energy: -27947.601794904811 8. iteration, total energy: -27947.603175736491 9. iteration, total energy: -27947.603990611315 10. iteration, total energy: -27947.604006257796 11. iteration, total energy: -27947.604014697165 12. iteration, total energy: -27947.604016783058 13. iteration, total energy: -27947.604021424449 14. iteration, total energy: -27947.604018801889 15. iteration, total energy: -27947.604018765218 16. iteration, total energy: -27947.604018803271 17. iteration, total energy: -27947.604021487343 18. iteration, total energy: -27947.604018792925 19. iteration, total energy: -27947.604018795551 20. iteration, total energy: -27947.604018793900 21. iteration, total energy: -27947.604021487394 21. iteration, total energy: -27947.604018794504 ### EV OPERATOR RESULT ### 21 -0.2794760402D+05 -0.6241887272D+05 0.3447126870D+05 -0.1810750665D+01 *** AMFIIN: ADDING nucleus 1 with charge 92 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 9 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.9.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators charge on the calculated atom: 0 Mean-field summation for electrons #: 9 ...electronic occupation of F: [He]2s^2 2p^5 **** Written to the file TOSCF for "relscf" **** charge: 9.000 nprimit: 10 6 1 0 closed sh.: 2 0 0 0 open sh.: 0 5 0 0 *** PROGRAM AT34 - ALLIANT - @V *** ----------------------------------- SYMMETRY SPECIES S P D F NUMBER OF BASIS FUNCTIONS: 10 6 1 NUMBER OF CLOSED SHELLS : 2 0 0 OPEN SHELL OCCUPATION : 0 5 0 ### SCF ITERATIONS ### ### NON-RELATIVISTIC APPROX. ### 1. iteration, total energy: NaN 2. iteration, total energy: -86.405306716717 3. iteration, total energy: -97.132036996984 4. iteration, total energy: -98.790476780991 5. iteration, total energy: -99.348247397299 6. iteration, total energy: -99.397156747019 7. iteration, total energy: -99.403875517345 8. iteration, total energy: -99.404988216755 9. iteration, total energy: -99.405193569792 10. iteration, total energy: -99.405209892035 11. iteration, total energy: -99.405212634777 12. iteration, total energy: -99.405213097676 13. iteration, total energy: -99.405213181958 14. iteration, total energy: -99.405213190422 15. iteration, total energy: -99.405213191568 16. iteration, total energy: -99.405213191762 16. iteration, total energy: -99.405213191794 ### NON-RELATIVISTIC APPROX. ### 16 -0.9940521319D+02 -0.1988111058D+03 0.9940589264D+02 -0.1999993165D+01 ### SCF ITERATIONS ### ### EV APPROX. ### 1. iteration, total energy: -99.485102998138 2. iteration, total energy: -99.492172102661 3. iteration, total energy: -99.492175436309 4. iteration, total energy: -99.492175906542 5. iteration, total energy: -99.492175988622 6. iteration, total energy: -99.492175997356 7. iteration, total energy: -99.492175998492 8. iteration, total energy: -99.492175998680 9. iteration, total energy: -99.492175997053 10. iteration, total energy: -99.492175998718 10. iteration, total energy: -99.492175998719 ### EV OPERATOR RESULT ### 10 -0.9949217600D+02 -0.1991699616D+03 0.9967778558D+02 -0.1998137904D+01 *** AMFIIN: ADDING nucleus 2 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 9 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 9 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 1 minute 49 seconds Coordinates are entered in Angstroms and converted to atomic units. - Conversion factor : 1 bohr = 0.52917721 A Nuclear Gaussian exponent for atom of charge 92.000 : 1.2700881714D+08 Nuclear Gaussian exponent for atom of charge 9.000 : 5.3546911034D+08 Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 26(Proj: 26, Lindep: 0) Smin: 0.13E-03 L B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.18E-02 L B1u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B2u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L B3u * Deleted: 13(Proj: 13, Lindep: 0) Smin: 0.85E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.22E-01 >>> Time used in Lwdn_b is 0.14 seconds ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 228 252 480 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 228 252 480 >>> Time used in PAMSET is 1 minute 59 seconds ******************************************************************************* *********************** X2C relativistic HF calculation *********************** ******************************************************************************* ########## START ITERATION NO. 1 ########## Sat Jun 25 09:20:20 2016 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.74% 33.39% 1.85% 15.58% 4min29.567s * AUTOCC( 0) : Initial occupation: * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 E_HOMO...E_LUMO, symmetry 1: 36 -0.66856 37 -0.03138 E_HOMO...E_LUMO, symmetry 2: 265 -0.46583 266 -0.21227 It. 1 -28635.89454525 2.86D+04 0.00D+00 0.00D+00 Atomic s 4min41.735s LL Sat Jun 25 ########## START ITERATION NO. 2 ########## Sat Jun 25 09:20:44 2016 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.46% 44.60% 0.02% 4.40% 6min35.930s INFO from FNDOCC: following the Aufbau principle led to a symmetry_broken solution - the program corrected it for you. INFO from FNDOCC: the new occupation will follow below: * AUTOCC( 1) : New occupation: * Open shell SCF calculation using Fractional Occupation * Shell specifications: Orbitals #electrons irrep 1 irrep 2 f a alpha ---------- ------- ------- ------- ------- ------- Closed shell 142 33 38 1.0000 1.0000 0.0000 Open shell no. 1 4.00 3 0 0.6667 0.9000 0.3000 ---------------------------------------------------------------------------- Total 146.00 36 38 f is the fraction occupation; a and alpha open shell coupling coefficients. E_HOMO...E_LUMO, symmetry 1: 33 -0.67673 34 -0.61898 35 -0.60635 36 -0.59174 37 -0.15668 E_HOMO...E_LUMO, symmetry 2: 266 -0.61618 267 -0.55307 >>> Total wall time: 0.00000000s, and total CPU time : 6min46.277s ########## END ITERATION NO. 2 ########## Sat Jun 25 09:21:18 2016 It. 2 -28635.62575141 -2.69D-01 -1.70D+00 2.58D+00 6min46.277s LL Sat Jun 25 ########## START ITERATION NO. 3 ########## Sat Jun 25 09:21:18 2016 3 *** Differential density matrix. DCOVLP = 1.0723 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.46% 44.98% 0.01% 4.32% 6min36.057s * AUTOCC( 2) : New occupation: * Closed shell SCF calculation with 146 electrons in 36 orbitals in Fermion irrep 1 and 37 orbitals in Fermion irrep 2 E_HOMO...E_LUMO, symmetry 1: 36 -0.61554 37 0.05251 E_HOMO...E_LUMO, symmetry 2: 265 -0.58822 266 -0.21514 >>> Total wall time: 2min 8.000s, and total CPU time : 6min46.561s ########## END ITERATION NO. 3 ########## Sat Jun 25 09:21:52 2016 It. 3 -28616.50047233 -1.91D+01 7.45D+00 1.46D+01 DIIS 2 6min46.561s LL Sat Jun 25 ########## START ITERATION NO. 4 ########## Sat Jun 25 09:21:52 2016 4 *** Differential density matrix. DCOVLP = 0.9435 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.84% 45.71% 0.01% 4.29% 6min33.191s E_HOMO...E_LUMO, symmetry 1: 36 -0.68164 37 0.05261 E_HOMO...E_LUMO, symmetry 2: 265 -0.64091 266 -0.11923 >>> Total wall time: 0.00000000s, and total CPU time : 6min43.941s ########## END ITERATION NO. 4 ########## Sat Jun 25 09:22:25 2016 It. 4 -28636.57487068 2.01D+01 -6.28D+00 5.92D-01 DIIS 3 6min43.941s LL Sat Jun 25 ########## START ITERATION NO. 5 ########## Sat Jun 25 09:22:25 2016 5 *** Differential density matrix. DCOVLP = 1.0047 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 5.53% 49.48% 0.01% 4.06% 6min21.704s E_HOMO...E_LUMO, symmetry 1: 36 -0.67025 37 0.05462 E_HOMO...E_LUMO, symmetry 2: 265 -0.62385 266 -0.07043 >>> Total wall time: 0.00000000s, and total CPU time : 6min32.059s ########## END ITERATION NO. 5 ########## Sat Jun 25 09:22:58 2016 It. 5 -28636.61621352 4.13D-02 1.21D-01 1.53D-01 DIIS 4 6min32.059s LL Sat Jun 25 ########## START ITERATION NO. 6 ########## Sat Jun 25 09:22:58 2016 6 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 6.95% 50.76% 0.01% 3.96% 6min14.212s E_HOMO...E_LUMO, symmetry 1: 36 -0.67167 37 0.05472 E_HOMO...E_LUMO, symmetry 2: 265 -0.62366 266 -0.06547 >>> Total wall time: 0.00000000s, and total CPU time : 6min24.572s ########## END ITERATION NO. 6 ########## Sat Jun 25 09:23:30 2016 It. 6 -28636.62191617 5.70D-03 -3.88D-02 5.74D-02 DIIS 5 6min24.572s LL Sat Jun 25 ########## START ITERATION NO. 7 ########## Sat Jun 25 09:23:30 2016 7 *** Differential density matrix. DCOVLP = 1.0002 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 7.70% 51.62% 0.01% 3.93% 6min 9.117s E_HOMO...E_LUMO, symmetry 1: 36 -0.67300 37 0.05466 E_HOMO...E_LUMO, symmetry 2: 265 -0.62569 266 -0.06871 >>> Total wall time: 0.00000000s, and total CPU time : 6min19.073s ########## END ITERATION NO. 7 ########## Sat Jun 25 09:24:02 2016 It. 7 -28636.62358981 1.67D-03 1.05D-02 3.47D-02 DIIS 6 6min19.073s LL Sat Jun 25 ########## START ITERATION NO. 8 ########## Sat Jun 25 09:24:02 2016 8 *** Differential density matrix. DCOVLP = 1.0006 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 7.46% 51.53% 0.01% 3.95% 6min11.036s E_HOMO...E_LUMO, symmetry 1: 36 -0.67291 37 0.05468 E_HOMO...E_LUMO, symmetry 2: 265 -0.62522 266 -0.06849 >>> Total wall time: 2min 8.000s, and total CPU time : 6min21.081s ########## END ITERATION NO. 8 ########## Sat Jun 25 09:24:33 2016 It. 8 -28636.62456633 9.77D-04 5.94D-03 1.43D-02 DIIS 7 6min21.081s LL Sat Jun 25 ########## START ITERATION NO. 9 ########## Sat Jun 25 09:24:33 2016 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 8.57% 52.07% 0.01% 3.88% 6min 5.495s E_HOMO...E_LUMO, symmetry 1: 36 -0.67346 37 0.05468 E_HOMO...E_LUMO, symmetry 2: 265 -0.62542 266 -0.06774 >>> Total wall time: 0.00000000s, and total CPU time : 6min15.409s ########## END ITERATION NO. 9 ########## Sat Jun 25 09:25:05 2016 It. 9 -28636.62481902 2.53D-04 -2.45D-03 8.91D-03 DIIS 8 6min15.409s LL Sat Jun 25 ########## START ITERATION NO. 10 ########## Sat Jun 25 09:25:05 2016 10 *** Differential density matrix. DCOVLP = 0.9999 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 9.53% 53.11% 0.01% 3.83% 6min 0.102s E_HOMO...E_LUMO, symmetry 1: 36 -0.67352 37 0.05469 E_HOMO...E_LUMO, symmetry 2: 265 -0.62521 266 -0.06704 >>> Total wall time: 0.00000000s, and total CPU time : 6min 9.947s ########## END ITERATION NO. 10 ########## Sat Jun 25 09:25:36 2016 It. 10 -28636.62486915 5.01D-05 1.09D-03 3.37D-03 DIIS 9 6min 9.947s LL Sat Jun 25 ########## START ITERATION NO. 11 ########## Sat Jun 25 09:25:36 2016 11 *** Differential density matrix. DCOVLP = 0.9999 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 10.01% 53.80% 0.01% 3.80% 5min57.440s E_HOMO...E_LUMO, symmetry 1: 36 -0.67352 37 0.05469 E_HOMO...E_LUMO, symmetry 2: 265 -0.62526 266 -0.06728 >>> Total wall time: 0.00000000s, and total CPU time : 6min 6.810s ########## END ITERATION NO. 11 ########## Sat Jun 25 09:26:06 2016 It. 11 -28636.62487996 1.08D-05 -1.00D-03 8.82D-04 DIIS 9 6min 6.810s LL Sat Jun 25 ########## START ITERATION NO. 12 ########## Sat Jun 25 09:26:06 2016 12 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 12.22% 56.56% 0.01% 3.66% 5min44.983s E_HOMO...E_LUMO, symmetry 1: 36 -0.67351 37 0.05469 E_HOMO...E_LUMO, symmetry 2: 265 -0.62528 266 -0.06733 >>> Total wall time: 2min 8.000s, and total CPU time : 5min54.609s ########## END ITERATION NO. 12 ########## Sat Jun 25 09:26:36 2016 It. 12 -28636.62488051 5.48D-07 1.52D-04 3.66D-04 DIIS 9 5min54.609s LL Sat Jun 25 ########## START ITERATION NO. 13 ########## Sat Jun 25 09:26:36 2016 13 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 12.52% 57.01% 0.01% 3.63% 5min42.976s E_HOMO...E_LUMO, symmetry 1: 36 -0.67351 37 0.05469 E_HOMO...E_LUMO, symmetry 2: 265 -0.62529 266 -0.06733 >>> Total wall time: 0.00000000s, and total CPU time : 5min52.152s ########## END ITERATION NO. 13 ########## Sat Jun 25 09:27:05 2016 It. 13 -28636.62488068 1.72D-07 -3.35D-05 1.02D-04 DIIS 9 5min52.152s LL Sat Jun 25 ########## START ITERATION NO. 14 ########## Sat Jun 25 09:27:05 2016 14 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 14.21% 59.36% 0.01% 3.51% 5min33.619s E_HOMO...E_LUMO, symmetry 1: 36 -0.67351 37 0.05469 E_HOMO...E_LUMO, symmetry 2: 265 -0.62529 266 -0.06734 >>> Total wall time: 0.00000000s, and total CPU time : 5min42.669s ########## END ITERATION NO. 14 ########## Sat Jun 25 09:27:34 2016 It. 14 -28636.62488069 1.13D-08 -1.36D-05 5.33D-05 DIIS 9 5min42.669s LL Sat Jun 25 ########## START ITERATION NO. 15 ########## Sat Jun 25 09:27:34 2016 15 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 15.77% 60.57% 0.02% 3.46% 5min25.725s E_HOMO...E_LUMO, symmetry 1: 36 -0.67351 37 0.05469 E_HOMO...E_LUMO, symmetry 2: 265 -0.62529 266 -0.06734 >>> Total wall time: 0.00000000s, and total CPU time : 5min34.875s ########## END ITERATION NO. 15 ########## Sat Jun 25 09:28:02 2016 It. 15 -28636.62488069 1.85D-09 -1.02D-05 2.01D-05 DIIS 9 5min34.875s LL Sat Jun 25 ########## START ITERATION NO. 16 ########## Sat Jun 25 09:28:02 2016 16 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.29% 61.28% 0.02% 3.39% 5min19.058s E_HOMO...E_LUMO, symmetry 1: 36 -0.67351 37 0.05469 E_HOMO...E_LUMO, symmetry 2: 265 -0.62529 266 -0.06734 >>> Total wall time: 0.00000000s, and total CPU time : 5min27.701s ########## END ITERATION NO. 16 ########## Sat Jun 25 09:28:29 2016 It. 16 -28636.62488069 2.84D-10 2.49D-06 6.76D-06 DIIS 9 5min27.701s LL Sat Jun 25 ########## START ITERATION NO. 17 ########## Sat Jun 25 09:28:29 2016 17 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 18.94% 61.74% 0.02% 3.44% 5min11.440s E_HOMO...E_LUMO, symmetry 1: 36 -0.67351 37 0.05469 E_HOMO...E_LUMO, symmetry 2: 265 -0.62529 266 -0.06734 >>> Total wall time: 2min 8.000s, and total CPU time : 5min19.919s ########## END ITERATION NO. 17 ########## Sat Jun 25 09:28:56 2016 It. 17 -28636.62488069 2.98D-10 -1.46D-06 3.08D-06 DIIS 9 5min19.919s LL Sat Jun 25 ########## START ITERATION NO. 18 ########## Sat Jun 25 09:28:56 2016 18 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 21.45% 61.83% 0.03% 3.47% 5min 1.318s E_HOMO...E_LUMO, symmetry 1: 36 -0.67351 37 0.05469 E_HOMO...E_LUMO, symmetry 2: 265 -0.62529 266 -0.06734 >>> Total wall time: 0.00000000s, and total CPU time : 5min 9.843s ########## END ITERATION NO. 18 ########## Sat Jun 25 09:29:22 2016 It. 18 -28636.62488069 2.91D-10 8.29D-07 1.46D-06 DIIS 9 5min 9.843s LL Sat Jun 25 ########## START ITERATION NO. 19 ########## Sat Jun 25 09:29:22 2016 19 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 23.06% 61.85% 0.04% 3.46% 4min54.319s E_HOMO...E_LUMO, symmetry 1: 36 -0.67351 37 0.05469 E_HOMO...E_LUMO, symmetry 2: 265 -0.62529 266 -0.06734 >>> Total wall time: 0.00000000s, and total CPU time : 5min 2.337s ########## END ITERATION NO. 19 ########## Sat Jun 25 09:29:47 2016 It. 19 -28636.62488069 -2.40D-10 2.02D-07 7.44D-07 DIIS 9 5min 2.337s LL Sat Jun 25 ########## START ITERATION NO. 20 ########## Sat Jun 25 09:29:47 2016 20 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.03% 61.86% 0.04% 3.58% 4min46.397s E_HOMO...E_LUMO, symmetry 1: 36 -0.67351 37 0.05469 E_HOMO...E_LUMO, symmetry 2: 265 -0.62529 266 -0.06734 >>> Total wall time: 0.00000000s, and total CPU time : 4min54.256s ########## END ITERATION NO. 20 ########## Sat Jun 25 09:30:11 2016 It. 20 -28636.62488069 -8.73D-11 -1.42D-07 3.20D-07 DIIS 9 4min54.256s LL Sat Jun 25 ########## START ITERATION NO. 21 ########## Sat Jun 25 09:30:11 2016 21 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 26.42% 61.89% 0.05% 3.58% 4min40.745s E_HOMO...E_LUMO, symmetry 1: 36 -0.67351 37 0.05469 E_HOMO...E_LUMO, symmetry 2: 265 -0.62529 266 -0.06734 >>> Total wall time: 0.00000000s, and total CPU time : 4min48.508s ########## END ITERATION NO. 21 ########## Sat Jun 25 09:30:35 2016 It. 21 -28636.62488069 -4.95D-10 1.00D-07 1.46D-07 DIIS 9 4min48.508s LL Sat Jun 25 ########## START ITERATION NO. 22 ########## Sat Jun 25 09:30:35 2016 22 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.34% 60.89% 0.06% 3.90% 4min29.339s >>> Total wall time: 2min 8.000s, and total CPU time : 4min36.568s ########## END ITERATION NO. 22 ########## Sat Jun 25 09:30:58 2016 It. 22 -28636.62488069 0.00D+00 -5.68D-08 7.65D-08 DIIS 9 4min36.568s LL Sat Jun 25 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:5.000D-05 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -28635.89454525 2.86D+04 0.00D+00 0.00D+00 Atomic s 4min41.735s LL Sat Jun 25 It. 2 -28635.62575141 -2.69D-01 -1.70D+00 2.58D+00 6min46.277s LL Sat Jun 25 It. 3 -28616.50047233 -1.91D+01 7.45D+00 1.46D+01 DIIS 2 6min46.561s LL Sat Jun 25 It. 4 -28636.57487068 2.01D+01 -6.28D+00 5.92D-01 DIIS 3 6min43.941s LL Sat Jun 25 It. 5 -28636.61621352 4.13D-02 1.21D-01 1.53D-01 DIIS 4 6min32.059s LL Sat Jun 25 It. 6 -28636.62191617 5.70D-03 -3.88D-02 5.74D-02 DIIS 5 6min24.572s LL Sat Jun 25 It. 7 -28636.62358981 1.67D-03 1.05D-02 3.47D-02 DIIS 6 6min19.073s LL Sat Jun 25 It. 8 -28636.62456633 9.77D-04 5.94D-03 1.43D-02 DIIS 7 6min21.081s LL Sat Jun 25 It. 9 -28636.62481902 2.53D-04 -2.45D-03 8.91D-03 DIIS 8 6min15.409s LL Sat Jun 25 It. 10 -28636.62486915 5.01D-05 1.09D-03 3.37D-03 DIIS 9 6min 9.947s LL Sat Jun 25 It. 11 -28636.62487996 1.08D-05 -1.00D-03 8.82D-04 DIIS 9 6min 6.810s LL Sat Jun 25 It. 12 -28636.62488051 5.48D-07 1.52D-04 3.66D-04 DIIS 9 5min54.609s LL Sat Jun 25 It. 13 -28636.62488068 1.72D-07 -3.35D-05 1.02D-04 DIIS 9 5min52.152s LL Sat Jun 25 It. 14 -28636.62488069 1.13D-08 -1.36D-05 5.33D-05 DIIS 9 5min42.669s LL Sat Jun 25 It. 15 -28636.62488069 1.85D-09 -1.02D-05 2.01D-05 DIIS 9 5min34.875s LL Sat Jun 25 It. 16 -28636.62488069 2.84D-10 2.49D-06 6.76D-06 DIIS 9 5min27.701s LL Sat Jun 25 It. 17 -28636.62488069 2.98D-10 -1.46D-06 3.08D-06 DIIS 9 5min19.919s LL Sat Jun 25 It. 18 -28636.62488069 2.91D-10 8.29D-07 1.46D-06 DIIS 9 5min 9.843s LL Sat Jun 25 It. 19 -28636.62488069 -2.40D-10 2.02D-07 7.44D-07 DIIS 9 5min 2.337s LL Sat Jun 25 It. 20 -28636.62488069 -8.73D-11 -1.42D-07 3.20D-07 DIIS 9 4min54.256s LL Sat Jun 25 It. 21 -28636.62488069 -4.95D-10 1.00D-07 1.46D-07 DIIS 9 4min48.508s LL Sat Jun 25 It. 22 -28636.62488069 0.00D+00 -5.68D-08 7.65D-08 DIIS 9 4min36.568s LL Sat Jun 25 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 22 iterations. * Average elapsed time per iteration: LL : 29.09090909s TOTAL ENERGY ------------ Electronic energy : -30165.867011704882 Other contributions to the total energy Nuclear repulsion energy : 1529.242131011943 Sum of all contributions to the energy Total energy : -28636.624880692940 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -4272.648967122 ( 2) -805.501321294 ( 2) -206.889095269 ( 2) -139.530338751 ( 4) -132.901409048 ( 2) -132.900449898 ( 4) -54.792934122 ( 2) -30.262539280 ( 4) -28.651681682 ( 2) -28.651358942 ( 4) -26.368961503 ( 6) -13.098144219 ( 2) -4.806543444 ( 4) -4.484396658 ( 4) -4.484386279 ( 2) -2.498320395 ( 2) -1.635032779 ( 4) -1.611655949 ( 2) -0.774532984 ( 4) -0.749227267 ( 4) -0.748037207 ( 2) -0.706571345 ( 2) -0.675236289 ( 4) -0.673506984 ( 2) * Virtual eigenvalues, f = 0.0000 0.054688663 ( 2) 0.117263482 ( 4) 0.131475539 ( 2) 0.201285635 ( 4) 0.203212729 ( 2) 0.223561245 ( 4) 0.249570633 ( 2) 0.441055634 ( 4) 0.649844382 ( 2) 0.773231802 ( 4) 0.815377431 ( 2) 0.815484471 ( 4) 0.848791660 ( 4) 0.851966611 ( 2) 0.987756468 ( 4) 1.001662642 ( 2) 1.016450643 ( 4) 1.017028706 ( 2) 1.186947776 ( 4) 1.200401201 ( 2) 1.305278329 ( 4) 1.306021749 ( 2) 1.557283708 ( 4) 1.586371581 ( 2) 1.988461062 ( 2) 2.134191618 ( 4) 3.337165515 ( 4) 3.340871562 ( 2) 3.434493145 ( 2) 3.435680314 ( 4) 3.473201276 ( 2) 3.692174195 ( 4) 3.714004287 ( 4) 3.729036793 ( 2) 3.729447455 ( 4) 3.737661382 ( 4) 3.738908957 ( 2) 3.872610382 ( 2) 3.873115589 ( 4) 3.968449260 ( 2) 3.968881213 ( 4) 3.989069139 ( 2) 4.092689511 ( 4) 4.171692152 ( 2) 4.182929944 ( 4) 4.206246996 ( 2) 4.281765695 ( 2) 4.307054789 ( 4) 4.637177356 ( 4) 4.637360628 ( 2) 5.243001088 ( 4) 6.531262349 ( 4) 6.808635177 ( 2) 8.461873975 ( 2) 11.718341145 ( 4) 11.724617655 ( 2) 11.806437768 ( 2) 11.812265201 ( 4) 11.935534860 ( 2) 12.238692482 ( 4) 13.694126580 ( 4) 14.127933306 ( 2) 14.352496079 ( 4) 28.299423068 ( 4) 28.566622618 ( 2) 38.340591255 ( 2) 40.314857584 ( 4) 41.597016364 ( 2) 41.743647888 ( 4) 42.884739440 ( 4) 42.917196637 ( 2) 42.934940472 ( 2) 42.970178194 ( 4) 43.066511618 ( 2) 43.286667712 ( 4) 107.873499004 ( 4) 111.119782051 ( 4) 111.149376687 ( 2) 111.519128692 ( 4) 111.602724653 ( 2) 144.182913015 ( 2) 193.942232035 ( 2) 193.951813026 ( 4) 194.445869175 ( 2) 194.478366044 ( 4) 194.535459505 ( 2) 194.646610637 ( 4) 267.974025218 ( 4) 275.809198393 ( 2) 275.892518067 ( 4) 399.846553212 ( 4) 400.042664233 ( 2) 456.563011339 ( 2) 631.077096882 ( 4) 649.996808718 ( 2) 650.061455925 ( 4) 1254.531860294 ( 2) 1438.946866877 ( 4) 1448.972586301 ( 4) 1449.136755727 ( 2) 1486.555232315 ( 2) 1486.604338644 ( 4) 3068.736565477 ( 2) 3228.809152117 ( 4) 3354.221688118 ( 2) 3354.256467091 ( 4) 5598.070999361 ( 4) 5598.189570959 ( 2) 6747.334562540 ( 2) 7208.566255000 ( 4) 7552.103642805 ( 2) 7552.125497803 ( 4) 13435.945053547 ( 2) 16269.778909091 ( 4) 17256.789965661 ( 6) 23519.788687858 ( 4) 23519.844310653 ( 2) 24690.358064786 ( 2) 39187.504126463 ( 4) 42481.305471121 ( 6) 42832.241295997 ( 2) 71600.309614161 ( 2) 117266.798993633 ( 2) 190731.188429512 ( 2) 311730.438708352 ( 2) 519176.646282936 ( 2) 898886.871247519 ( 2) 1700394.662429675 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -776.144999871 ( 2) -635.515577702 ( 4) -193.485257097 ( 2) -160.744060621 ( 4) -48.693482102 ( 2) -40.046141721 ( 4) -26.368962037 ( 2) -26.368960931 ( 4) -15.736985788 ( 4) -15.735817556 ( 2) -15.319625109 ( 2) -15.319295198 ( 4) -15.318978182 ( 2) -10.628915718 ( 2) -8.578853089 ( 4) -1.778575793 ( 2) -1.678202740 ( 4) -1.504443910 ( 2) -1.226614474 ( 4) -0.725040188 ( 2) -0.721699069 ( 4) -0.706858079 ( 2) -0.706045774 ( 4) -0.671153451 ( 2) -0.625288905 ( 4) * Virtual eigenvalues, f = 0.0000 -0.067337954 ( 2) -0.045716809 ( 4) -0.034677452 ( 2) -0.008402171 ( 4) 0.002445087 ( 2) 0.064391492 ( 2) 0.065169003 ( 4) 0.220006758 ( 2) 0.237363521 ( 4) 0.237808092 ( 2) 0.247347495 ( 2) 0.247350237 ( 4) 0.302865094 ( 2) 0.313003033 ( 4) 0.500538852 ( 2) 0.594025657 ( 2) 0.594484708 ( 4) 0.634637032 ( 2) 0.647011487 ( 4) 0.824400350 ( 2) 0.837993209 ( 4) 0.987788879 ( 2) 0.987836854 ( 4) 1.008199766 ( 2) 1.010509137 ( 4) 1.120556202 ( 2) 1.142752953 ( 2) 1.147963583 ( 4) 1.153701331 ( 2) 1.205534060 ( 4) 1.534495664 ( 2) 1.611895384 ( 4) 1.761724871 ( 2) 1.862046574 ( 4) 3.195908714 ( 4) 3.205149087 ( 2) 3.243876427 ( 2) 3.262415151 ( 4) 3.307259733 ( 2) 3.530473050 ( 4) 3.531196473 ( 2) 3.560330611 ( 2) 3.561782334 ( 4) 3.649316059 ( 4) 3.652170054 ( 2) 3.872358711 ( 4) 3.919439308 ( 2) 3.920207755 ( 4) 3.966988324 ( 2) 4.178199255 ( 4) 4.181346408 ( 2) 4.204632134 ( 2) 4.204742622 ( 4) 4.486829871 ( 2) 4.567041910 ( 4) 6.492986706 ( 2) 6.599568776 ( 4) 6.613691076 ( 2) 7.814671345 ( 4) 11.072128954 ( 2) 11.108559143 ( 4) 11.228055998 ( 2) 11.255737653 ( 4) 11.274637248 ( 2) 11.815310729 ( 4) 11.819061663 ( 2) 11.824237479 ( 4) 11.824744357 ( 2) 12.059412244 ( 4) 12.059796630 ( 2) 26.290638735 ( 2) 28.389463856 ( 4) 28.389486390 ( 2) 31.419517739 ( 4) 34.291486576 ( 2) 34.333580922 ( 4) 34.684547450 ( 2) 34.716739697 ( 4) 34.749807699 ( 2) 42.937381586 ( 4) 42.950043426 ( 2) 42.981949396 ( 4) 42.989112497 ( 2) 43.116150236 ( 2) 43.136179075 ( 4) 91.766522240 ( 2) 94.817419336 ( 2) 94.847592891 ( 4) 95.893174191 ( 2) 95.915078267 ( 4) 95.941216210 ( 2) 107.434782777 ( 4) 111.455971178 ( 4) 111.455975811 ( 2) 193.944394301 ( 4) 193.984390034 ( 2) 194.490823701 ( 4) 194.497093383 ( 2) 194.538559952 ( 2) 194.584861144 ( 4) 249.963856511 ( 2) 249.985282652 ( 4) 253.212440642 ( 2) 253.227689600 ( 4) 253.245060812 ( 2) 278.378790528 ( 2) 321.112178875 ( 4) 399.917390647 ( 6) 669.560955949 ( 2) 669.574516766 ( 4) 680.524537539 ( 2) 680.534009393 ( 4) 680.545094347 ( 2) 764.517350540 ( 2) 873.065574105 ( 4) 1449.032118496 ( 6) 1930.720984004 ( 2) 1998.214077548 ( 2) 1998.221031339 ( 4) 2051.449540306 ( 2) 2051.454322846 ( 4) 2051.460038896 ( 2) 2191.835196525 ( 4) 4502.754001304 ( 2) 5108.069296643 ( 4) 5598.114349622 ( 6) 9759.250710652 ( 2) 11106.360801597 ( 4) 19863.991526181 ( 2) 22712.495818547 ( 4) 23519.809043968 ( 6) 38591.442818210 ( 2) 44343.168038119 ( 4) 73024.397820324 ( 2) 84298.920579934 ( 4) 137451.001917246 ( 2) 159248.338011389 ( 4) 263076.323446814 ( 2) 304914.223948460 ( 4) 527058.091101996 ( 2) 604972.427896956 ( 4) 1158833.046580896 ( 2) 1290420.629870291 ( 4) * HOMO - LUMO gap: E(LUMO) : -0.06733795 au (symmetry E1u) - E(HOMO) : -0.62528890 au (symmetry E1u) ------------------------------------------ gap : 0.55795095 au ************************************************************************** ********************** Mulliken population analysis ********************** ************************************************************************** Fermion ircop E1g ----------------- Fermion ircop E1g ----------------- * Electronic eigenvalue no. 1: -4272.6489670888 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 2: -805.50132126225 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 3: -206.88909523969 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 4: -139.53033872166 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.7461 | 0.1032 0.2609 0.0359 0.0000 0.0000 0.3461 beta 0.2539 | 0.0000 0.0000 0.0000 0.2453 0.0087 0.0000 * Electronic eigenvalue no. 5: -139.53033872116 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.4539 | 0.1635 0.0058 0.2307 0.0000 0.0000 0.0539 beta 0.5461 | 0.0000 0.0000 0.0000 0.1548 0.3913 0.0000 * Electronic eigenvalue no. 6: -132.90140901804 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B2gU dxz L B1gU dxy -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 7: -132.90044986893 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.6440 | 0.2615 0.0044 0.3341 0.0000 0.0000 0.0440 beta 0.3560 | 0.0000 0.0000 0.0000 0.0923 0.2637 0.0000 * Electronic eigenvalue no. 8: -132.90044986763 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.8227 | 0.1385 0.3956 0.0659 0.0000 0.0000 0.2227 beta 0.1773 | 0.0000 0.0000 0.0000 0.1743 0.0030 0.0000 * Electronic eigenvalue no. 9: -54.792934097898 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 10: -30.262539256831 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.4318 | 0.1399 0.0147 0.2453 0.0000 0.0000 0.0320 beta 0.5682 | 0.0000 0.0000 0.0000 0.1902 0.3780 0.0000 * Electronic eigenvalue no. 11: -30.262539255976 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.7680 | 0.1267 0.2519 0.0213 0.0000 0.0000 0.3681 beta 0.2320 | 0.0000 0.0000 0.0000 0.2100 0.0221 0.0000 * Electronic eigenvalue no. 12: -28.651681658527 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B2gU dxz L B1gU dxy -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 13: -28.651358919006 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.6437 | 0.2607 0.0046 0.3348 0.0000 0.0000 0.0435 beta 0.3563 | 0.0000 0.0000 0.0000 0.0929 0.2635 0.0000 * Electronic eigenvalue no. 14: -28.651358917255 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.8232 | 0.1394 0.3955 0.0653 0.0000 0.0000 0.2231 beta 0.1768 | 0.0000 0.0000 0.0000 0.1737 0.0031 0.0000 * Electronic eigenvalue no. 15: -26.368961521794 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F s L Ag F s L Ag F s -------------------------------------------------------------------- alpha 1.0000 | 0.3285 0.3424 0.3291 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 16: -26.368960859368 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dyy L Ag F s L Ag F s L Ag F s ----------------------------------------------------------------------------------- alpha 1.0000 | -0.0002 0.1601 0.6575 0.1826 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 17: -26.368960850383 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dzz L Ag F s L Ag F s L Ag F s -------------------------------------------------------------------------------------------------- alpha 1.0000 | -0.0001 -0.0001 0.5116 0.0002 0.4885 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 18: -13.098144199941 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 0.9999 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 19: -4.8065434282760 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g202 L Ag U g040 L B3gU dyz L B2gU dxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7446 | 0.1003 0.2685 0.0406 -0.0001 0.0001 0.0000 0.0000 beta 0.2554 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.2490 0.0064 Gross | L B1gU dxy ----------------------- alpha | 0.3350 beta | 0.0000 * Electronic eigenvalue no. 20: -4.8065434228869 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g220 L Ag U g004 L B3gU dyz L B2gU dxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4681 | 0.1727 0.0044 0.2323 -0.0001 0.0001 0.0000 0.0000 beta 0.5319 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.1446 0.3873 Gross | L B1gU dxy ----------------------- alpha | 0.0586 beta | 0.0000 * Electronic eigenvalue no. 21: -4.4843966415037 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.6503 | 0.2826 0.0005 0.3074 0.0000 0.0000 0.0598 beta 0.3497 | 0.0000 0.0000 0.0000 0.0770 0.2726 0.0000 * Electronic eigenvalue no. 22: -4.4843966367771 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.8037 | 0.1111 0.3931 0.0863 0.0000 0.0000 0.2132 beta 0.1963 | 0.0000 0.0000 0.0000 0.1959 0.0004 0.0000 * Electronic eigenvalue no. 23: -4.4843862615113 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B2gU dxz L B1gU dxy -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3334 0.3333 0.0000 * Electronic eigenvalue no. 24: -2.4983203824556 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 0.9805 -0.0003 0.0004 0.0004 -0.0003 0.0004 -0.0003 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F dxx L Ag F s L Ag F py L Ag F dyy L Ag F s L Ag F pz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0042 0.0021 0.0002 0.0042 0.0021 0.0002 0.0042 0.0021 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz ----------------------- alpha | 0.0002 beta | 0.0000 * Electronic eigenvalue no. 25: -1.6350327856991 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 0.0153 0.0499 0.0100 0.0024 -0.0007 -0.0033 0.0077 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0010 0.0015 0.1850 0.0014 0.0009 -0.0006 -0.0003 0.6052 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0046 -0.0014 0.0029 -0.0014 0.1209 0.0009 -0.0002 -0.0004 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz ----------------------- alpha | 0.0006 beta | 0.0000 * Electronic eigenvalue no. 26: -1.6350327810736 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 0.0348 0.0002 0.0401 0.0054 -0.0026 -0.0023 0.0062 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F s L Ag F pz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.4224 0.0032 0.0020 -0.0009 -0.0011 0.0023 0.4865 0.0037 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dxx L Ag F dyy L Ag F dzz ----------------------------------------------------- alpha | -0.0012 -0.0010 0.0023 beta | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 27: -1.6116559536854 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 0.0474 0.0084 -0.0031 -0.0031 0.0084 -0.0031 0.0084 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F py L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.3111 0.0010 0.0011 -0.0005 -0.0005 0.3111 0.0010 -0.0005 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz ----------------------------------------------------------------------------------------------------------------- alpha | 0.0011 -0.0005 0.3111 0.0010 -0.0005 -0.0005 0.0011 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 28: -0.7745329870250 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9965 | 0.0084 0.0603 0.1137 0.0006 -0.0066 -0.0035 0.0044 beta 0.0035 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F s L Ag F py L Ag F dxx L Ag F dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0005 0.0082 0.0017 0.0356 0.0120 0.2559 0.0002 -0.0003 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz L B3gU dyz L B3gF pz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0003 0.0226 0.4823 0.0005 0.0006 -0.0006 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0008 Gross | L B3gF py L B2gF pz L B2gF px L B1gF px -------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0005 beta | 0.0013 0.0002 0.0011 0.0000 * Electronic eigenvalue no. 29: -0.7745329858416 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9981 | 0.1132 0.0613 0.0079 0.0082 -0.0005 -0.0036 0.0044 beta 0.0019 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0066 0.0006 0.0225 0.4803 -0.0006 0.0006 0.0005 0.0122 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L B3gF pz L B2gF pz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.2600 0.0004 -0.0003 0.0002 0.0016 0.0335 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0011 Gross | L B2gF px L B1gU dxy L B1gF py L B1gF px -------------------------------------------------------------------- alpha | 0.0000 0.0001 0.0013 0.0008 beta | 0.0002 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 30: -0.7492272717635 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag F px L Ag F py L Ag F pz L B3gU dyz L B3gU g211 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5916 | 0.0003 0.0006 0.0006 0.0013 0.0002 0.0000 0.0000 beta 0.4084 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0538 -0.0025 Gross | L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU dxz L B2gU g301 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0021 0.0022 0.1641 0.0001 0.1674 0.0001 0.0029 0.0001 Gross | L B2gU g121 L B2gU g103 L B2gF pz L B2gF px L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0817 0.0033 0.0033 -0.0038 beta | -0.0001 0.0001 0.0084 0.0096 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF py L B1gF dxy L B1gF px L B1gF dxy -------------------------------------------------------------------- alpha | 0.2529 0.0002 0.2508 0.0002 beta | 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 31: -0.7492272684899 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dzz L Ag F px L Ag F pz L B3gU dyz L B3gU g211 L B3gU g031 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.0792 | 0.0004 0.0005 0.0008 0.0012 0.0000 0.0000 0.0000 beta 0.9208 | 0.0000 0.0000 0.0000 0.0000 0.0385 -0.0018 0.0016 Gross | L B3gU g013 L B3gF pz L B3gF py L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0015 0.1202 0.1170 0.0894 0.0036 -0.0042 0.0036 0.2760 Gross | L B2gF dxz L B2gF px L B2gF dxz L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0106 0.0004 0.0005 -0.0005 0.0315 beta | 0.0002 0.2748 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF px ----------------------- alpha | 0.0336 beta | 0.0000 * Electronic eigenvalue no. 32: -0.7480372102405 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.0444 -0.0021 0.0019 0.0019 0.1436 0.0001 0.1436 Gross | L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz L B2gF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0001 0.0444 0.0019 -0.0021 0.0019 0.1436 0.0001 0.1436 Gross | L B2gF dxz L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py L B1gF dxy L B1gF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0444 0.0019 0.0019 -0.0021 0.1436 0.0001 0.1436 beta | 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF dxy ----------------------- alpha | 0.0001 beta | 0.0000 * Electronic eigenvalue no. 33: -0.7065713502167 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9803 | 0.0542 0.0091 -0.0061 -0.0061 0.0091 -0.0061 0.0091 beta 0.0197 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F py L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0048 0.2975 -0.0002 0.0002 0.0002 0.0048 0.2975 0.0002 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz L B3gU g031 -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0002 0.0002 0.0048 0.2975 0.0002 0.0002 -0.0002 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 Gross | L B3gU g013 L B3gF pz L B3gF py L B2gU g301 L B2gU g103 L B2gF pz L B2gF px L B1gU g310 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 beta | 0.0002 0.0047 0.0047 0.0002 0.0002 0.0047 0.0047 0.0000 Gross | L B1gU g130 L B1gF py L B1gF px ----------------------------------------------------- alpha | 0.0002 0.0047 0.0047 beta | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 34: -0.6752362948335 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F px L Ag F pz L B3gU g031 L B3gU g013 L B3gF pz L B3gF py L B2gF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5223 | 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.4777 | 0.0000 0.0000 0.0102 0.0103 0.2271 0.2289 0.0004 Gross | L B2gF px L B1gU g310 L B1gU g130 L B1gF py L B1gF px ----------------------------------------------------------------------------------- alpha | 0.0000 0.0113 0.0111 0.2503 0.2488 beta | 0.0006 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 35: -0.6752362903415 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dyy L Ag F py L B3gU g031 L B3gU g013 L B3gF pz L B3gF py L B2gU g301 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1453 | 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.8547 | 0.0000 0.0000 0.0042 0.0040 0.0915 0.0898 0.0143 Gross | L B2gU g103 L B2gF pz L B2gF px L B1gU g310 L B1gU g130 L B1gF py L B1gF px ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0030 0.0032 0.0684 0.0699 beta | 0.0143 0.3183 0.3181 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 36: -0.6735069886061 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3530 | 0.0019 0.0003 -0.0002 -0.0002 0.0003 -0.0002 0.0003 beta 0.6470 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F s L Ag F py L Ag F s L Ag F pz L B3gU g031 L B3gU g013 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0001 0.0090 0.0001 0.0090 0.0001 0.0090 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.0070 Gross | L B3gF pz L B3gF py L B2gU g301 L B2gU g103 L B2gF pz L B2gF px L B1gU g310 L B1gU g130 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.0070 beta | 0.1547 0.1547 0.0070 0.0070 0.1547 0.1547 0.0000 0.0000 Gross | L B1gF py L B1gF px -------------------------------------- alpha | 0.1547 0.1547 beta | 0.0000 0.0000 * Electronic eigenvalue no. 37: 0.546886630E-01 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 0.9565 -0.0092 0.0172 0.0172 -0.0092 0.0172 -0.0092 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F s L Ag F py L Ag F s L Ag F pz -------------------------------------------------------------------------------------------------- alpha | 0.0114 -0.0049 0.0114 -0.0049 0.0114 -0.0049 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 38: 0.1172634865921 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag F px L Ag F py L B3gU dyz L B3gU g211 L B3gU g031 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6333 | 0.0010 0.0017 0.0004 0.0007 0.0000 0.0000 0.0000 beta 0.3667 | 0.0000 0.0000 0.0000 0.0000 0.2960 0.0027 -0.0014 Gross | L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0007 0.0072 0.0003 0.0068 0.0003 0.0527 -0.0004 0.0005 Gross | L B2gF pz L B2gF px L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py L B1gF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.5985 -0.0019 -0.0022 0.0054 0.0140 0.0006 beta | 0.0014 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF px L B1gF dxy -------------------------------------- alpha | 0.0142 0.0006 beta | 0.0000 0.0000 * Electronic eigenvalue no. 39: 0.1172634885297 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag F px L Ag F pz L B3gU dyz L B3gU g211 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.0386 | 0.0009 0.0002 0.0018 0.0003 0.0007 0.0000 0.0000 beta 0.9614 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.3355 0.0030 Gross | L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU dxz L B2gU g301 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0008 -0.0015 0.0077 0.0004 0.0081 0.0004 0.5788 -0.0018 Gross | L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz L B2gF px L B2gF dxz L B1gU dxy L B1gU g310 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0330 -0.0003 beta | 0.0052 -0.0022 0.0135 0.0006 0.0138 0.0006 0.0000 0.0000 Gross | L B1gU g112 L B1gF py L B1gF px ----------------------------------------------------- alpha | 0.0003 0.0009 0.0007 beta | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 40: 0.1314755437982 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.3237 0.0031 -0.0012 -0.0012 0.0041 0.0003 0.0041 Gross | L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz L B2gF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0003 0.3237 -0.0012 0.0031 -0.0012 0.0041 0.0003 0.0041 Gross | L B2gF dxz L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py L B1gF dxy L B1gF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.3237 -0.0012 -0.0012 0.0031 0.0041 0.0003 0.0041 beta | 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF dxy ----------------------- alpha | 0.0003 beta | 0.0000 * Electronic eigenvalue no. 41: 0.2012856360016 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag F s L B3gU dyz L B3gU g211 L B3gF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6284 | 0.0009 0.0017 0.0001 -0.0001 0.0000 0.0000 0.0000 beta 0.3716 | 0.0000 0.0000 0.0000 0.0000 0.3651 -0.0002 -0.0219 Gross | L B3gF py L B2gU dxz L B2gF pz L B2gF px L B1gU dxy L B1gU g112 L B1gF py L B1gF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.7111 -0.0005 -0.0426 0.0001 beta | -0.0219 0.0571 -0.0034 -0.0034 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF px L B1gF dxy -------------------------------------- alpha | -0.0426 0.0001 beta | 0.0000 0.0000 * Electronic eigenvalue no. 42: 0.2012856364325 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag F s L B3gU dyz L B3gU g211 L B3gF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.0417 | 0.0009 0.0001 0.0017 -0.0001 0.0000 0.0000 0.0000 beta 0.9583 | 0.0000 0.0000 0.0000 0.0000 0.3904 -0.0003 -0.0234 Gross | L B3gF py L B2gU dxz L B2gU g121 L B2gF pz L B2gF dxz L B2gF px L B2gF dxz L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 beta | -0.0234 0.6985 -0.0005 -0.0418 0.0001 -0.0419 0.0001 0.0000 Gross | L B1gF py L B1gF px -------------------------------------- alpha | -0.0027 -0.0027 beta | 0.0000 0.0000 * Electronic eigenvalue no. 43: 0.2032127301004 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B3gU g211 L B3gF pz L B3gF py L B2gU dxz L B2gU g121 L B2gF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.3738 -0.0001 -0.0203 -0.0203 0.3738 -0.0001 -0.0203 Gross | L B2gF px L B1gU dxy L B1gU g112 L B1gF py L B1gF px ----------------------------------------------------------------------------------- alpha | 0.0000 0.3738 -0.0001 -0.0203 -0.0203 beta | -0.0203 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 44: 0.2235612451556 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9987 | 0.2631 0.7633 0.1301 -0.0012 0.0018 0.0108 -0.0036 beta 0.0013 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F s L Ag F py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0037 -0.0006 -0.0186 -0.0203 -0.0001 0.0003 -0.0539 -0.0588 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dyy L B3gU dyz L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0002 -0.0004 0.0001 -0.0092 -0.0100 0.0003 0.0000 0.0016 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 * Electronic eigenvalue no. 45: 0.2235612458588 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g022 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9974 | 0.5079 0.0077 0.6409 -0.0024 0.0091 0.0001 0.0072 beta 0.0026 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dzz L Ag F s L Ag F py L Ag F dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0030 -0.0359 -0.0391 -0.0002 0.0004 -0.0005 -0.0006 0.0002 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F pz L Ag F dxx L Ag F dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha | -0.0452 -0.0494 0.0003 -0.0003 0.0000 0.0000 0.0003 beta | 0.0000 0.0000 0.0000 0.0000 0.0007 0.0019 0.0000 * Electronic eigenvalue no. 46: 0.2495706341342 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 1.5280 0.0266 -0.0507 -0.0507 0.0266 -0.0507 0.0266 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F py L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0988 -0.0531 0.0009 -0.0004 -0.0004 -0.0988 -0.0531 -0.0004 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz ----------------------------------------------------------------------------------------------------------------- alpha | 0.0009 -0.0004 -0.0988 -0.0531 -0.0004 -0.0004 0.0009 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 47: 0.4410556381402 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9956 | 0.4039 0.0155 0.5774 -0.0058 0.0202 0.0005 -0.0002 beta 0.0044 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0142 -0.0082 -0.0200 0.0097 0.0002 0.0002 0.0008 -0.0008 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz L B3gU dyz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0004 0.0002 -0.0286 0.0139 0.0009 0.0004 0.0003 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 Gross | L B2gU dxz L B2gU g121 L B1gU dxy ----------------------------------------------------- alpha | 0.0000 0.0000 0.0004 beta | 0.0030 0.0001 0.0000 * Electronic eigenvalue no. 48: 0.4410556409926 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9980 | 0.2607 0.6490 0.0871 -0.0037 0.0031 0.0228 -0.0092 beta 0.0020 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F s L Ag F py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0091 -0.0012 -0.0129 0.0063 0.0002 0.0007 -0.0322 0.0156 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dyy L B3gU dyz L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0009 0.0004 0.0007 -0.0043 0.0021 0.0004 0.0000 0.0026 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.0000 Gross | L B1gU g112 ----------------------- alpha | 0.0001 beta | 0.0000 * Electronic eigenvalue no. 49: 0.6498443826030 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | -0.2826 -0.0592 0.1300 0.1300 -0.0592 0.1300 -0.0592 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F dxx L Ag F s L Ag F py L Ag F dyy L Ag F s L Ag F pz -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0301 0.3872 -0.0002 -0.0301 0.3872 -0.0002 -0.0301 0.3872 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz ----------------------- alpha | -0.0002 beta | 0.0000 * Electronic eigenvalue no. 50: 0.7732318016426 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9999 | -0.1243 -0.3448 -0.0551 -0.0115 0.0330 0.2068 -0.0319 beta 0.0001 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0746 -0.0051 -0.0316 0.3291 0.0002 -0.0001 0.0009 -0.0875 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx ----------------------------------------------------------------------------------------------------------------- alpha | 0.9131 0.0002 0.0006 0.0004 -0.0140 0.1458 0.0009 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 51: 0.7732318036693 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9999 | -0.2251 -0.0046 -0.2944 -0.0208 0.1766 0.0028 -0.0004 beta 0.0001 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.1350 -0.0273 -0.0572 0.5962 0.0004 0.0009 -0.0002 -0.0012 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dxx L Ag F dzz L Ag F s L Ag F pz L Ag F dyy L Ag F dzz ----------------------------------------------------------------------------------------------------------------- alpha | 0.0123 0.0006 0.0004 -0.0747 0.7795 0.0007 0.0005 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 52: 0.8153774297544 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU g301 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3334 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6666 | -0.0047 -0.0047 0.1707 0.0006 0.1707 0.0006 -0.0047 Gross | L B2gU g103 L B2gF pz L B2gF dxz L B2gF px L B2gF dxz L B1gU g310 L B1gU g130 L B1gF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.0047 0.1707 beta | -0.0047 0.1707 0.0006 0.1707 0.0006 0.0000 0.0000 0.0000 Gross | L B1gF dxy L B1gF px L B1gF dxy ----------------------------------------------------- alpha | 0.0006 0.1707 0.0006 beta | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 53: 0.8154844699221 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU g301 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5617 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.4383 | -0.0060 -0.0061 0.2193 0.0008 0.2205 0.0008 -0.0001 Gross | L B2gU g103 L B2gF pz L B2gF px L B1gU g310 L B1gU g130 L B1gF py L B1gF dxy L B1gF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 -0.0079 -0.0078 0.2881 0.0011 0.2872 beta | -0.0001 0.0044 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF dxy ----------------------- alpha | 0.0011 beta | 0.0000 * Electronic eigenvalue no. 54: 0.8154844712898 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU g301 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1050 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.8950 | -0.0034 -0.0033 0.1221 0.0004 0.1209 0.0004 -0.0092 Gross | L B2gU g103 L B2gF pz L B2gF dxz L B2gF px L B2gF dxz L B1gU g310 L B1gU g130 L B1gF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0015 0.0533 beta | -0.0092 0.3370 0.0012 0.3367 0.0012 0.0000 0.0000 0.0000 Gross | L B1gF dxy L B1gF px L B1gF dxy ----------------------------------------------------- alpha | 0.0002 0.0542 0.0002 beta | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 55: 0.8487916595359 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g202 L Ag U g022 L Ag F s L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6060 | 0.0006 0.0013 0.0001 0.0004 0.0002 -0.0001 -0.0003 beta 0.3940 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0847 0.0037 -0.0039 -0.0042 0.2255 0.0003 0.2268 0.0003 Gross | L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF px L B1gU dxy L B1gU g310 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1407 -0.0068 beta | -0.0071 -0.0003 0.0003 -0.0004 0.0186 0.0191 0.0000 0.0000 Gross | L B1gU g130 L B1gU g112 L B1gF py L B1gF dxy L B1gF px L B1gF dxy -------------------------------------------------------------------------------------------------- alpha | -0.0067 0.0061 0.3759 0.0004 0.3752 0.0004 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 56: 0.8487916608022 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dzz L Ag U g220 L Ag U g022 L Ag F s L Ag F s L B3gU dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.0635 | 0.0008 0.0013 0.0004 0.0002 -0.0001 -0.0002 0.0000 beta 0.9365 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0703 Gross | L B3gU g211 L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0030 -0.0035 -0.0033 0.1882 0.0002 0.1869 0.0002 -0.1479 Gross | L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz L B2gF px L B2gF dxz L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 beta | -0.0071 0.0064 -0.0070 0.3951 0.0005 0.3946 0.0005 0.0000 Gross | L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py L B1gF px ----------------------------------------------------------------------------------- alpha | -0.0006 -0.0007 0.0006 0.0378 0.0385 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 57: 0.8519666107844 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | -0.0851 0.0018 -0.0030 -0.0030 0.2110 0.0003 0.2110 Gross | L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz L B2gF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0003 -0.0851 -0.0030 0.0018 -0.0030 0.2110 0.0003 0.2110 Gross | L B2gF dxz L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py L B1gF dxy L B1gF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 -0.0851 -0.0030 -0.0030 0.0018 0.2110 0.0003 0.2110 beta | 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF dxy ----------------------- alpha | 0.0003 beta | 0.0000 * Electronic eigenvalue no. 58: 0.9877564727209 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5332 | 0.0634 0.0123 0.0198 -0.0043 0.0085 0.0053 -0.0008 beta 0.4668 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F s L Ag F py L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0273 -0.0014 -0.0097 0.0135 0.0003 -0.0019 0.0026 0.0001 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz L Ag F s L Ag F pz L Ag F dyy L B3gU dyz L B3gU g211 L B2gU dxz L B2gU g301 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0002 -0.0030 0.0042 0.0002 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0011 0.0016 0.1906 -0.0088 Gross | L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz L B2gF px L B1gU dxy L B1gU g310 L B1gU g130 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.1627 -0.0075 -0.0075 beta | 0.2740 -0.0088 0.0074 0.0024 0.0074 0.0000 0.0000 0.0000 Gross | L B1gU g112 L B1gF py L B1gF px L B1gF dxy -------------------------------------------------------------------- alpha | 0.2339 0.0063 0.0063 0.0021 beta | 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 59: 0.9877564728227 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3160 | 0.0003 0.0514 0.0439 0.0189 0.0221 -0.0035 0.0001 beta 0.6840 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g004 L Ag F dyy L Ag F dzz L Ag F s L Ag F py L Ag F dyy L Ag F s L Ag F pz -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0030 0.0002 0.0002 -0.0078 0.0110 0.0003 -0.0067 0.0094 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B3gF pz L B3gF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.2352 0.3381 -0.0109 -0.0108 0.0030 0.0091 0.0091 Gross | L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz L B2gF px L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0735 beta | 0.0457 -0.0021 0.0657 -0.0021 0.0018 0.0006 0.0018 0.0000 Gross | L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py L B1gF px L B1gF dxy -------------------------------------------------------------------------------------------------- alpha | -0.0034 -0.0034 0.1057 0.0028 0.0028 0.0009 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 60: 1.0016626463941 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B3gF pz L B3gF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.1169 0.2195 -0.0043 -0.0043 0.0019 0.0019 0.0019 Gross | L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz L B2gF px L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1169 beta | 0.1169 -0.0043 0.2195 -0.0043 0.0019 0.0019 0.0019 0.0000 Gross | L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py L B1gF px L B1gF dxy -------------------------------------------------------------------------------------------------- alpha | -0.0043 -0.0043 0.2195 0.0019 0.0019 0.0019 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 61: 1.0164506464854 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g022 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8854 | 0.2905 0.0009 0.2589 -0.0193 0.1248 0.0004 0.1400 beta 0.1146 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F py -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0172 -0.0342 0.0718 0.0019 0.0006 -0.0002 -0.0001 0.0002 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dxx L Ag F dzz L Ag F s L Ag F pz L Ag F dyy L Ag F dzz L B3gU dyz L B3gU g211 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0012 0.0013 -0.0304 0.0640 0.0007 0.0017 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 0.0145 Gross | L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF dxz L B1gU dxy L B1gU g112 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0074 0.0205 beta | 0.0001 0.0251 -0.0002 0.0693 -0.0002 0.0006 0.0000 0.0000 Gross | L B1gF dxy ----------------------- alpha | 0.0002 beta | 0.0000 * Electronic eigenvalue no. 62: 1.0164506467931 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9245 | 0.0764 0.3659 0.1080 -0.0051 0.0520 0.1764 -0.0243 beta 0.0755 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0368 -0.0072 -0.0090 0.0189 0.0005 0.0006 0.0013 -0.0430 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0904 0.0024 -0.0001 -0.0127 0.0267 0.0013 0.0004 0.0007 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B2gU g121 L B1gU dxy L B1gU g310 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0177 -0.0001 beta | 0.0199 0.0550 -0.0001 -0.0001 0.0004 0.0002 0.0000 0.0000 Gross | L B1gU g130 L B1gU g112 L B1gF dxy ----------------------------------------------------- alpha | -0.0001 0.0490 0.0004 beta | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 63: 1.0170287085475 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 0.4716 -0.0458 0.0480 0.0480 -0.0458 0.0480 -0.0458 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F py L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.1462 0.0241 0.0008 0.0014 0.0014 0.1462 0.0241 0.0014 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz ----------------------------------------------------------------------------------------------------------------- alpha | 0.0008 0.0014 0.1462 0.0241 0.0014 0.0014 0.0008 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 64: 1.1869477797134 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g220 L Ag U g202 L Ag U g022 L Ag F px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5565 | 0.0006 0.0018 0.0003 0.0002 0.0010 0.0003 0.0002 beta 0.4435 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F pz L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B3gF pz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.2613 0.0948 0.0442 0.0437 0.0005 -0.0065 Gross | L B3gF dyz L B3gF py L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0027 -0.0064 0.0027 0.0040 0.0007 0.0014 0.0006 -0.0001 Gross | L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py L B1gF dxy L B1gF px L B1gF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.3296 0.0552 0.0556 0.1195 -0.0081 0.0034 -0.0082 0.0034 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF dxy ----------------------- alpha | 0.0007 beta | 0.0000 * Electronic eigenvalue no. 65: 1.1869477801796 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dzz L Ag U g220 L Ag U g022 L Ag F px L Ag F pz L B3gU dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1174 | 0.0012 0.0015 0.0008 0.0007 0.0004 0.0005 0.0000 beta 0.8826 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1353 Gross | L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B3gF pz L B3gF dyz L B3gF py L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0491 0.0225 0.0230 0.0003 -0.0033 0.0014 -0.0034 0.0014 Gross | L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz L B2gF dxz L B2gF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.3926 0.0659 0.1424 0.0661 -0.0097 0.0040 0.0008 -0.0097 Gross | L B2gF dxz L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py L B1gF dxy L B1gF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0670 0.0115 0.0110 0.0243 -0.0017 0.0007 -0.0016 beta | 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF dxy L B1gF dxy -------------------------------------- alpha | 0.0007 0.0001 beta | 0.0000 0.0000 * Electronic eigenvalue no. 66: 1.2004012055308 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B3gF pz L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.2200 0.0582 0.0315 0.0315 0.0003 -0.0061 0.0020 Gross | L B3gF py L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0061 0.0020 0.2200 0.0315 0.0582 0.0315 -0.0061 0.0020 Gross | L B2gF dxz L B2gF px L B2gF dxz L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.2200 0.0315 0.0315 0.0582 -0.0061 beta | 0.0003 -0.0061 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF dxy L B1gF px L B1gF dxy L B1gF dxy -------------------------------------------------------------------- alpha | 0.0020 -0.0061 0.0020 0.0003 beta | 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 67: 1.3052783310083 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU g301 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5432 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.4568 | 0.2221 0.2218 -0.0014 0.0057 -0.0012 0.0057 0.0020 Gross | L B2gU g103 L B1gU g310 L B1gU g130 L B1gF py L B1gF dxy L B1gF px L B1gF dxy ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.2662 0.2664 -0.0015 0.0069 -0.0017 0.0069 beta | 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 68: 1.3052783322807 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU g301 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1235 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.8765 | 0.1047 0.1050 -0.0005 0.0027 -0.0007 0.0027 0.3248 Gross | L B2gU g103 L B2gF pz L B2gF dxz L B2gF px L B2gF dxz L B1gU g310 L B1gU g130 L B1gF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0607 0.0604 -0.0004 beta | 0.3249 -0.0019 0.0084 -0.0020 0.0084 0.0000 0.0000 0.0000 Gross | L B1gF dxy L B1gF px L B1gF dxy ----------------------------------------------------- alpha | 0.0016 -0.0003 0.0016 beta | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 69: 1.3060217509719 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU g301 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3334 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6666 | 0.1634 0.1634 -0.0009 0.0042 -0.0009 0.0042 0.1634 Gross | L B2gU g103 L B2gF pz L B2gF dxz L B2gF px L B2gF dxz L B1gU g310 L B1gU g130 L B1gF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.1634 0.1634 -0.0009 beta | 0.1634 -0.0009 0.0042 -0.0009 0.0042 0.0000 0.0000 0.0000 Gross | L B1gF dxy L B1gF px L B1gF dxy ----------------------------------------------------- alpha | 0.0042 -0.0009 0.0042 beta | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 70: 1.5572837068642 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | -0.0471 -0.1300 -0.0206 0.0238 0.0105 0.0662 0.0656 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0240 0.0104 0.2241 0.0098 0.0021 0.0022 0.0009 0.6182 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0271 0.0057 -0.0003 0.0979 0.0043 0.0016 0.0026 0.0009 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 71: 1.5572837091231 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | -0.0847 -0.0018 -0.1112 0.0428 0.0566 0.0009 0.0009 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0431 0.0562 0.4027 0.0177 0.0037 0.0001 0.0014 0.0086 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dxx L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0004 0.0023 0.0026 0.5289 0.0232 0.0007 -0.0002 0.0049 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 72: 1.5863715827073 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 0.2501 -0.0071 0.1301 0.1301 -0.0071 0.1301 -0.0071 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F py L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.1535 -0.0342 0.0054 0.0012 0.0012 0.1535 -0.0342 0.0012 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz ----------------------------------------------------------------------------------------------------------------- alpha | 0.0054 0.0012 0.1535 -0.0342 0.0012 0.0012 0.0054 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 73: 1.9884610640829 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | -0.0544 0.1111 0.0675 0.0675 0.1111 0.0675 0.1111 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F dyy L Ag F dzz L Ag F s L Ag F py L Ag F dxx L Ag F dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.1712 0.0019 -0.0002 -0.0002 0.1712 0.0019 -0.0002 -0.0002 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F pz L Ag F dxx L Ag F dyy -------------------------------------------------------------------- alpha | 0.1712 0.0019 -0.0002 -0.0002 beta | 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 74: 2.1341916235654 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9996 | 0.0238 0.3339 0.5358 0.0054 0.0291 0.0182 0.0753 beta 0.0004 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dyy L Ag F dzz L Ag F s L Ag F py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0013 0.1209 0.0106 -0.0146 0.0013 0.0005 0.1483 -0.2048 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dzz L B3gU dyz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0017 0.0011 -0.0003 0.2380 -0.3287 0.0012 0.0017 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 Gross | L B2gU dxz ----------------------- alpha | 0.0000 beta | 0.0001 * Electronic eigenvalue no. 75: 2.1341916240887 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9998 | 0.5719 0.2618 0.0598 0.1290 0.0033 0.0142 0.0591 beta 0.0002 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0311 0.0135 0.2540 -0.3508 0.0019 0.0001 0.0009 0.1163 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.1606 -0.0003 0.0008 0.0017 0.0266 -0.0367 0.0003 0.0015 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz L B2gU dxz L B1gU dxy ----------------------------------------------------- alpha | 0.0002 0.0000 0.0003 beta | 0.0000 0.0002 0.0000 * Electronic eigenvalue no. 76: 3.3371655094998 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dyy L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B3gF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5659 | 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.4341 | 0.0000 0.0123 -0.0003 -0.0004 -0.0003 0.0017 0.2073 Gross | L B3gF py L B2gU dxz L B2gF pz L B2gF px L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0164 -0.0004 -0.0005 -0.0003 beta | 0.2034 0.0003 0.0054 0.0044 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF py L B1gF dxy L B1gF px L B1gF dxy L B1gF dxy ----------------------------------------------------------------------------------- alpha | 0.2724 0.0001 0.2753 0.0001 0.0022 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 77: 3.3371655121806 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dzz L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1015 | 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.8985 | 0.0000 0.0000 0.0070 -0.0001 -0.0002 -0.0002 0.0010 Gross | L B3gF pz L B3gF py L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.1155 0.1194 0.0190 -0.0005 -0.0004 -0.0005 0.3174 0.0001 Gross | L B2gF dxz L B2gF px L B2gF dxz L B1gU dxy L B1gF py L B1gF px L B1gF dxy ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0029 0.0504 0.0475 0.0004 beta | 0.0026 0.3184 0.0001 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 78: 3.3408715569558 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B3gF pz L B3gF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.0079 -0.0002 -0.0003 -0.0003 0.0014 0.1623 0.1623 Gross | L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz L B2gF px L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 beta | 0.0079 -0.0003 -0.0002 -0.0003 0.1623 0.0014 0.1623 0.0000 Gross | L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py L B1gF px L B1gF dxy -------------------------------------------------------------------------------------------------- alpha | -0.0003 -0.0003 -0.0002 0.1623 0.1623 0.0014 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 79: 3.4344931403417 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U g400 L Ag U g040 L Ag U g004 L Ag F px L Ag F py L Ag F pz L B3gU g031 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3361 | -0.0001 -0.0001 -0.0001 0.0014 0.0014 0.0014 0.0000 beta 0.6639 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 Gross | L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU g301 L B2gU g103 L B2gF pz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0040 0.1556 0.0063 0.1556 0.0063 0.0040 0.0040 0.1556 Gross | L B2gF dxz L B2gF px L B2gF dxz L B1gU g310 L B1gU g130 L B1gF py L B1gF dxy L B1gF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0040 0.0040 0.1556 0.0063 0.1556 beta | 0.0063 0.1556 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF dxy ----------------------- alpha | 0.0063 beta | 0.0000 * Electronic eigenvalue no. 80: 3.4356803085782 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5133 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.4867 | 0.0061 0.0061 0.2296 0.0092 0.2261 0.0092 0.0003 Gross | L B1gU g310 L B1gU g130 L B1gF py L B1gF dxy L B1gF px L B1gF dxy -------------------------------------------------------------------------------------------------- alpha | 0.0064 0.0064 0.2388 0.0097 0.2422 0.0097 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 81: 3.4356803106546 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU g301 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1534 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.8466 | 0.0023 0.0022 0.0827 0.0034 0.0862 0.0034 0.0083 Gross | L B2gU g103 L B2gF pz L B2gF dxz L B2gF px L B2gF dxz L B1gU g310 L B1gU g130 L B1gF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 0.0019 0.0735 beta | 0.0083 0.3121 0.0126 0.3123 0.0126 0.0000 0.0000 0.0000 Gross | L B1gF dxy L B1gF px L B1gF dxy ----------------------------------------------------- alpha | 0.0029 0.0702 0.0029 beta | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 82: 3.4732012712568 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9972 | -0.0011 -0.0291 0.0120 0.0120 -0.0291 0.0120 -0.0291 beta 0.0028 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F py L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0072 0.3205 0.0251 0.0055 0.0055 -0.0072 0.3205 0.0055 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz L B3gF pz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0251 0.0055 -0.0072 0.3205 0.0055 0.0055 0.0251 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 Gross | L B3gF py L B2gF pz L B2gF px L B1gF py L B1gF px ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0007 0.0007 beta | 0.0007 0.0007 0.0007 0.0000 0.0000 * Electronic eigenvalue no. 83: 3.6921741894020 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9977 | 0.0075 0.0233 0.0044 0.0002 -0.0005 -0.0024 0.0007 beta 0.0023 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0008 0.0001 -0.0040 0.1189 0.0560 0.0007 0.0412 -0.0124 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.3708 0.0378 0.1748 0.0444 -0.0023 0.0698 0.0340 0.0329 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B1gU dxy L B1gU g310 L B1gU g130 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0003 0.0002 beta | 0.0011 0.0004 0.0001 0.0003 0.0002 0.0000 0.0000 0.0000 Gross | L B1gU g112 L B1gF px L B1gF dxy ----------------------------------------------------- alpha | 0.0004 0.0001 0.0002 beta | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 84: 3.6921741931328 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9957 | 0.0160 0.0001 0.0190 0.0005 -0.0020 -0.0017 0.0005 beta 0.0043 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F py L Ag F dxx L Ag F dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0085 0.2541 0.1198 0.0521 0.0115 0.0022 0.0149 0.0010 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz L B3gU dyz L B3gU g211 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0083 -0.0102 0.3032 0.0188 0.0527 0.1429 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0002 Gross | L B3gU g031 L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz L B2gF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0002 0.0016 0.0003 0.0005 0.0003 0.0001 0.0003 0.0001 Gross | L B1gU dxy L B1gU g130 L B1gU g112 ----------------------------------------------------- alpha | 0.0003 0.0001 0.0001 beta | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 85: 3.7140042968725 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9617 | 0.0246 0.0541 0.0057 0.0472 0.0235 0.2217 0.1039 beta 0.0383 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.1007 0.0110 0.0112 0.0675 0.0017 0.0045 0.0098 0.0246 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.1485 0.0037 0.0020 0.0026 0.0158 0.0127 0.0095 0.0004 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B3gF pz L B3gF dyz L B3gF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0060 0.0158 0.0057 0.0019 0.0040 0.0003 0.0008 0.0002 Gross | L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 L B2gF dxz L B2gF dxz L B1gU dxy L B1gU g310 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 0.0046 beta | 0.0002 0.0004 0.0015 0.0011 0.0002 0.0003 0.0000 0.0000 Gross | L B1gU g130 L B1gU g112 L B1gF py L B1gF dxy L B1gF px L B1gF dxy L B1gF dxy ----------------------------------------------------------------------------------------------------------------- alpha | 0.0069 0.0252 0.0003 0.0005 0.0004 0.0009 0.0063 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 86: 3.7140042969216 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9143 | 0.0317 0.0022 0.0505 0.0609 0.2071 0.0090 0.0042 beta 0.0857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.1299 0.0971 0.0144 0.0870 0.0022 0.0083 0.0030 0.0010 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0060 0.0129 0.0002 0.0108 0.0230 0.1387 0.0001 0.0033 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B3gF pz L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0047 0.0123 0.0011 0.0049 0.0031 0.0001 0.0001 Gross | L B3gF py L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0002 0.0007 0.0103 0.0054 0.0270 0.0068 0.0003 0.0006 Gross | L B2gF dxz L B2gF px L B2gF dxz L B1gU dxy L B1gU g310 L B1gU g112 L B1gF dxy L B1gF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0011 0.0022 0.0029 0.0003 0.0007 beta | 0.0068 0.0004 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 87: 3.7290368034515 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B3gF dyz L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.0023 0.2300 0.0247 0.0247 0.0406 0.0055 0.0055 Gross | L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF dxz L B2gF dxz L B2gF dxz L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 beta | 0.0023 0.0247 0.2300 0.0247 0.0055 0.0406 0.0055 0.0000 Gross | L B1gU g310 L B1gU g130 L B1gU g112 L B1gF dxy L B1gF dxy L B1gF dxy -------------------------------------------------------------------------------------------------- alpha | 0.0247 0.0247 0.2300 0.0055 0.0055 0.0406 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 88: 3.7294474662228 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5359 | 0.0014 0.0059 0.0015 0.0027 0.0065 0.0249 0.0112 beta 0.4641 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0060 0.0029 0.0004 0.0014 0.0003 0.0012 0.0026 0.0016 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0059 0.0003 0.0013 0.0002 0.0004 0.0015 0.0026 0.0012 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B3gF dyz L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0031 0.3199 0.0360 0.0322 0.0569 0.0082 0.0073 Gross | L B2gU g103 L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF dxy L B1gF dxy L B1gF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0030 0.0312 0.0352 0.3116 0.0071 0.0080 0.0554 beta | 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 89: 3.7294474664202 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g022 L Ag U g004 L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2432 | 0.0045 0.0044 0.0085 0.0184 0.0189 0.0083 0.0012 beta 0.7568 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F dxx L Ag F dzz L Ag F s L Ag F pz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0045 0.0010 0.0014 0.0001 0.0024 0.0025 0.0012 0.0043 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dxx L Ag F dyy L Ag F dzz L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0001 0.0015 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0010 0.1011 0.0089 0.0128 0.0180 Gross | L B3gF dyz L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF dxz L B2gF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0020 0.0029 0.0041 0.0449 0.4210 0.0448 0.0102 0.0749 Gross | L B2gF dxz L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF dxy L B1gF dxy L B1gF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0011 0.0137 0.0098 0.1095 0.0031 0.0022 0.0195 beta | 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 90: 3.7376613913638 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U g202 L Ag U g022 L Ag F px L Ag F py L B3gU g211 L B3gU g031 L B3gU g013 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.0231 | 0.0002 0.0001 0.0003 0.0004 0.0000 0.0000 0.0000 beta 0.9769 | 0.0000 0.0000 0.0000 0.0000 0.0002 0.1493 0.1576 Gross | L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU g301 L B2gU g103 L B2gF pz L B2gF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0026 0.0368 0.0027 0.0384 0.2308 0.2361 0.0040 0.0567 Gross | L B2gF px L B2gF dxz L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py L B1gF dxy L B1gF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0099 0.0070 0.0003 0.0002 0.0023 0.0001 beta | 0.0041 0.0577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF dxy L B1gF dxy -------------------------------------- alpha | 0.0018 0.0001 beta | 0.0000 0.0000 * Electronic eigenvalue no. 91: 3.7376613919144 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U g220 L Ag F px L Ag F pz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6454 | 0.0002 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 beta 0.3546 | 0.0000 0.0000 0.0000 0.0002 0.1142 0.1059 0.0020 Gross | L B3gF dyz L B3gF py L B3gF dyz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0278 0.0018 0.0262 0.0328 0.0003 0.0275 0.0006 0.0079 Gross | L B2gF dxz L B2gF px L B2gF dxz L B1gU g310 L B1gU g130 L B1gF py L B1gF dxy L B1gF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.2536 0.2566 0.0044 0.0622 0.0044 beta | 0.0001 0.0005 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF dxy ----------------------- alpha | 0.0628 beta | 0.0000 * Electronic eigenvalue no. 92: 3.7389089656515 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU g301 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3335 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6665 | 0.1321 0.1321 0.0022 0.0323 0.0022 0.0323 0.1321 Gross | L B2gU g103 L B2gF pz L B2gF dxz L B2gF px L B2gF dxz L B1gU g310 L B1gU g130 L B1gF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.1321 0.1321 0.0022 beta | 0.1321 0.0022 0.0323 0.0022 0.0323 0.0000 0.0000 0.0000 Gross | L B1gF dxy L B1gF px L B1gF dxy ----------------------------------------------------- alpha | 0.0323 0.0022 0.0323 beta | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 93: 3.8726103757909 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F dyy L Ag F dzz L Ag F dxx L Ag F dzz L Ag F dxx L Ag F dyy ----------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 0.1667 0.1667 0.1667 0.1667 0.1667 0.1667 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 94: 3.8731155880659 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9715 | 0.0496 0.0002 0.0566 -0.0244 0.0433 0.0002 -0.0001 beta 0.0285 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0379 -0.0279 0.0547 0.0376 0.0341 0.0226 0.0968 0.0003 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0002 0.1729 0.0002 0.1821 0.0624 0.0429 0.0756 0.0105 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF pz L B3gF py L B2gU dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0057 0.0011 -0.0003 -0.0002 0.0001 0.0001 0.0190 Gross | L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF px L B1gU dxy L B1gU g130 L B1gU g112 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 -0.0002 0.0008 beta | -0.0009 0.0037 -0.0009 0.0004 0.0004 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 95: 3.8731155897055 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9845 | 0.0213 0.0707 0.0144 -0.0105 0.0110 0.0541 -0.0348 beta 0.0155 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0163 -0.0071 0.0235 0.0162 0.0147 0.1643 0.0900 0.0779 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0536 0.0139 0.0487 0.0047 0.0158 0.0109 0.1113 0.1763 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF pz L B3gF py L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 beta | 0.0000 0.0133 0.0026 -0.0005 -0.0007 0.0003 0.0003 0.0000 Gross | L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py L B1gF px ----------------------------------------------------------------------------------- alpha | -0.0008 -0.0006 0.0030 0.0003 0.0003 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 96: 3.9684492551523 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B3gF pz L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.0020 0.0262 0.0007 0.0007 0.2677 0.0006 0.0174 Gross | L B3gF py L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0006 0.0174 0.0020 0.0007 0.0262 0.0007 0.0006 0.0174 Gross | L B2gF dxz L B2gF px L B2gF dxz L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0020 0.0007 0.0007 0.0262 0.0006 beta | 0.2677 0.0006 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF dxy L B1gF px L B1gF dxy L B1gF dxy -------------------------------------------------------------------- alpha | 0.0174 0.0006 0.0174 0.2677 beta | 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 97: 3.9688812080082 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dzz L Ag F s L Ag F dxx L Ag F dzz L Ag F dxx L Ag F dzz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1304 | 0.0001 0.0001 0.0001 0.0002 0.0003 0.0004 0.0004 beta 0.8696 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F dxx L Ag F dzz L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0001 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0020 0.0178 0.0002 0.0001 0.1659 Gross | L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0003 0.0106 0.0003 0.0105 0.0063 0.0006 0.0566 0.0006 Gross | L B2gF pz L B2gF dxz L B2gF dxz L B2gF px L B2gF dxz L B1gU dxy L B1gU g130 L B1gU g112 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0002 0.0110 beta | 0.0010 0.0335 0.5288 0.0010 0.0335 0.0000 0.0000 0.0000 Gross | L B1gF py L B1gF dxy L B1gF px L B1gF dxy L B1gF dxy ----------------------------------------------------------------------------------- alpha | 0.0002 0.0064 0.0002 0.0065 0.1024 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 98: 3.9688812112545 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dyy L Ag F dyy L Ag F dzz L Ag F s L Ag F py L Ag F dyy L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5393 | 0.0002 0.0004 0.0002 0.0002 0.0001 0.0002 0.0002 beta 0.4607 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dyy L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B3gF pz L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0044 0.0391 0.0004 0.0004 0.3655 0.0007 0.0231 Gross | L B3gF py L B3gF dyz L B2gU g121 L B2gF dxz L B2gF dxz L B2gF dxz L B1gU dxy L B1gU g310 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 0.0005 beta | 0.0007 0.0232 0.0003 0.0002 0.0025 0.0002 0.0000 0.0000 Gross | L B1gU g130 L B1gU g112 L B1gF py L B1gF dxy L B1gF px L B1gF dxy L B1gF dxy ----------------------------------------------------------------------------------------------------------------- alpha | 0.0004 0.0459 0.0008 0.0272 0.0008 0.0271 0.4290 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 99: 3.9890691504839 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9999 | 0.0043 0.1312 0.1968 0.1968 0.1312 0.1968 0.1312 beta 0.0001 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F py L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0008 0.0048 -0.0004 0.0001 0.0001 -0.0008 0.0048 0.0001 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz ----------------------------------------------------------------------------------------------------------------- alpha | -0.0004 0.0001 -0.0008 0.0048 0.0001 0.0001 -0.0004 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.100: 4.0926895201728 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g022 L Ag U g004 L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2788 | 0.0013 0.0011 0.0029 0.0076 0.0093 0.0024 0.0003 beta 0.7212 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F dxx L Ag F dzz L Ag F s L Ag F pz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0002 0.0048 0.0003 0.0067 0.0143 0.0129 0.0002 0.0002 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dxx L Ag F dyy L Ag F dzz L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0091 0.0014 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.1041 0.0062 -0.0024 -0.0020 0.0006 Gross | L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0013 0.0011 0.0013 0.0013 0.5691 -0.0119 0.0338 -0.0120 Gross | L B2gF pz L B2gF dxz L B2gF dxz L B2gF px L B2gF dxz L B1gU dxy L B1gU g310 L B1gU g130 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.1865 -0.0037 -0.0041 beta | 0.0070 0.0066 0.0035 0.0070 0.0065 0.0000 0.0000 0.0000 Gross | L B1gU g112 L B1gF py L B1gF dxy L B1gF px L B1gF dxy L B1gF dxy -------------------------------------------------------------------------------------------------- alpha | 0.0111 0.0023 0.0022 0.0023 0.0021 0.0012 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.101: 4.0926895212666 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4933 | 0.0003 0.0016 0.0005 0.0006 0.0037 0.0112 0.0035 beta 0.5067 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F py L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0021 0.0011 0.0011 0.0146 0.0082 0.0003 0.0002 0.0006 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dyy L Ag F dzz L Ag F s L Ag F dxx L Ag F dyy L Ag F dzz L B3gU dyz L B3gU g211 -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0059 0.0020 0.0001 0.0058 0.0135 0.0019 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4691 0.0279 Gross | L B3gU g031 L B3gU g013 L B3gF dyz L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0097 -0.0100 0.0029 0.0058 0.0055 0.0058 0.0054 0.0040 Gross | L B2gU g301 L B2gU g121 L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py L B1gF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.3866 -0.0084 -0.0079 0.0230 0.0048 0.0044 beta | -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF px L B1gF dxy L B1gF dxy ----------------------------------------------------- alpha | 0.0047 0.0045 0.0024 beta | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.102: 4.1716921520308 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B3gF pz L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.0935 0.0390 -0.0058 -0.0058 0.0097 0.0005 0.1009 Gross | L B3gF py L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0005 0.1009 0.0935 -0.0058 0.0390 -0.0058 0.0005 0.1009 Gross | L B2gF dxz L B2gF px L B2gF dxz L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0935 -0.0058 -0.0058 0.0390 0.0005 beta | 0.0097 0.0005 0.1009 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF dxy L B1gF px L B1gF dxy L B1gF dxy -------------------------------------------------------------------- alpha | 0.1009 0.0005 0.1009 0.0097 beta | 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.103: 4.1829299390282 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dyy L Ag U g220 L Ag U g202 L Ag U g022 L Ag F dyy L Ag F dzz L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5702 | 0.0001 0.0001 0.0009 0.0003 0.0005 0.0003 0.0004 beta 0.4298 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dyy L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B3gF pz L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0121 0.0199 0.0063 0.0063 0.0264 -0.0002 0.1740 Gross | L B3gF py L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF dxz L B2gF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0002 0.1740 0.0003 0.0002 0.0005 0.0002 0.0046 0.0007 Gross | L B2gF dxz L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py L B1gF dxy L B1gF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0164 0.0085 0.0085 0.0270 -0.0002 0.2354 -0.0003 beta | 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF dxy L B1gF dxy -------------------------------------- alpha | 0.2354 0.0358 beta | 0.0000 0.0000 * Electronic eigenvalue no.104: 4.1829299407344 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dzz L Ag U g220 L Ag U g022 L Ag F dyy L Ag F dzz L Ag F dxx L Ag F dzz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1014 | 0.0001 0.0008 0.0006 0.0001 0.0003 0.0006 0.0006 beta 0.8986 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dxx L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B3gF pz L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0071 0.0117 0.0037 0.0037 0.0155 -0.0001 0.1021 Gross | L B3gF py L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0001 0.1020 0.0189 0.0098 0.0311 0.0098 -0.0003 0.2714 Gross | L B2gF dxz L B2gF px L B2gF dxz L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0028 0.0014 0.0015 0.0047 0.0406 beta | 0.0413 -0.0003 0.2714 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF dxy L B1gF dxy -------------------------------------- alpha | 0.0406 0.0062 beta | 0.0000 0.0000 * Electronic eigenvalue no.105: 4.2062470036019 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF dyz L B3gF pz L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.2340 -0.0071 0.0051 0.0051 0.0116 0.0023 0.0400 Gross | L B3gF py L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0023 0.0400 0.2340 0.0051 -0.0071 0.0051 0.0023 0.0400 Gross | L B2gF dxz L B2gF px L B2gF dxz L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.2340 0.0051 0.0051 -0.0071 0.0023 beta | 0.0116 0.0023 0.0400 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF dxy L B1gF px L B1gF dxy L B1gF dxy -------------------------------------------------------------------- alpha | 0.0400 0.0023 0.0400 0.0116 beta | 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.106: 4.2817656907808 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 0.0647 -0.0276 0.0226 0.0226 -0.0276 0.0226 -0.0276 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F py L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0022 0.0415 0.1829 0.0472 0.0472 -0.0022 0.0415 0.0472 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz ----------------------------------------------------------------------------------------------------------------- alpha | 0.1829 0.0472 -0.0022 0.0415 0.0472 0.0472 0.1829 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.107: 4.3070547950024 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9657 | 0.0596 0.0018 0.0823 -0.0292 0.2436 0.0054 -0.0009 beta 0.0343 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.1766 -0.0402 0.0195 0.0435 0.0010 0.0435 0.0341 0.0006 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dxx L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0013 0.1025 0.0998 0.0270 0.0600 0.0111 0.0178 0.0014 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B3gU dyz L B2gU dxz L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz L B2gF dxz L B2gF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0092 0.0238 0.0002 -0.0001 0.0002 0.0002 0.0002 0.0002 Gross | L B2gF dxz L B1gU dxy -------------------------------------- alpha | 0.0000 0.0034 beta | 0.0002 0.0000 * Electronic eigenvalue no.108: 4.3070547966698 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9838 | 0.0362 0.0940 0.0136 -0.0177 0.0401 0.2783 -0.0460 beta 0.0162 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.1071 -0.0066 0.0119 0.0264 0.0006 0.0594 0.0688 0.0308 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0685 0.0005 0.0016 0.0031 0.0044 0.0099 0.0919 0.0851 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz L B3gU dyz L B3gU g211 L B3gU g031 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0151 0.0001 -0.0001 0.0001 0.0001 0.0001 0.0001 Gross | L B2gU dxz L B1gU dxy L B1gU g130 L B1gU g112 L B1gF py L B1gF dxy L B1gF px L B1gF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0208 -0.0001 0.0002 0.0002 0.0002 0.0002 0.0002 beta | 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1gF dxy ----------------------- alpha | 0.0001 beta | 0.0000 * Electronic eigenvalue no.109: 4.6371773531971 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5209 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.4791 | 0.0444 0.0445 0.0182 0.1764 0.0182 0.1765 0.0003 Gross | L B2gF dxz L B1gU g310 L B1gU g130 L B1gF py L B1gF dxy L B1gF px L B1gF dxy ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0484 0.0484 0.0199 0.1922 0.0199 0.1921 beta | 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.110: 4.6371773548293 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU g301 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1458 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.8542 | 0.0175 0.0175 0.0072 0.0696 0.0072 0.0695 0.0619 Gross | L B2gU g103 L B2gF pz L B2gF dxz L B2gF px L B2gF dxz L B1gU g310 L B1gU g130 L B1gF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0135 0.0136 0.0056 beta | 0.0618 0.0254 0.2456 0.0254 0.2456 0.0000 0.0000 0.0000 Gross | L B1gF dxy L B1gF px L B1gF dxy ----------------------------------------------------- alpha | 0.0538 0.0056 0.0538 beta | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.111: 4.6373606256556 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gU g301 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.0310 0.0310 0.0127 0.1229 0.0127 0.1229 0.0310 Gross | L B2gU g103 L B2gF pz L B2gF dxz L B2gF px L B2gF dxz L B1gU g310 L B1gU g130 L B1gF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0310 0.0310 0.0127 beta | 0.0310 0.0127 0.1229 0.0127 0.1229 0.0000 0.0000 0.0000 Gross | L B1gF dxy L B1gF px L B1gF dxy ----------------------------------------------------- alpha | 0.1229 0.0127 0.1229 beta | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.112: 5.2430010906275 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9991 | 0.0727 0.1807 0.0242 0.0033 -0.0014 -0.0108 0.0083 beta 0.0009 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0043 0.0011 -0.0043 0.0709 0.0777 0.0077 0.0399 -0.0106 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.1762 0.0464 0.1930 0.0564 -0.0014 0.0236 0.0225 0.0002 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz L B3gU dyz L B1gU dxy ----------------------------------------------------- alpha | 0.0258 0.0000 0.0012 beta | 0.0000 0.0009 0.0000 * Electronic eigenvalue no.113: 5.2430010918767 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9981 | 0.1124 0.0043 0.1609 0.0052 -0.0096 -0.0003 0.0002 beta 0.0019 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0067 0.0074 -0.0066 0.1095 0.1200 0.0501 0.0178 -0.0003 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F py L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0042 0.0113 0.0046 0.0013 -0.0094 0.1569 0.0352 0.0575 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz L B3gU dyz L B2gU dxz L B1gU dxy -------------------------------------------------------------------- alpha | 0.1718 0.0000 0.0000 0.0002 beta | 0.0000 0.0006 0.0014 0.0000 * Electronic eigenvalue no.114: 6.5312623394175 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g202 L Ag U g040 L Ag U g022 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 0.0210 0.0632 0.0113 0.0015 0.0003 0.0046 0.0001 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0008 0.1955 0.0002 -0.0036 0.0059 -0.0006 0.5889 0.0005 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F dxx L Ag F dyy L Ag F dzz ----------------------------------------------------------------------------------------------------------------- alpha | 0.0075 -0.0109 0.0063 0.1058 -0.0010 0.0044 -0.0020 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.115: 6.5312623457314 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9999 | 0.0427 0.0005 0.0523 0.0031 0.0003 0.0002 0.0038 beta 0.0001 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F dzz L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.3979 0.0004 -0.0074 0.0016 0.0081 0.0046 0.0012 0.4877 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz -------------------------------------------------------------------- alpha | 0.0004 0.0085 0.0032 -0.0090 beta | 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.116: 6.8086351736784 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 0.0297 -0.0085 0.0029 0.0029 -0.0085 0.0029 -0.0085 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F py L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.3298 -0.0009 -0.0010 0.0005 0.0005 0.3298 -0.0009 0.0005 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz ----------------------------------------------------------------------------------------------------------------- alpha | -0.0010 0.0005 0.3298 -0.0009 0.0005 0.0005 -0.0010 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.117: 8.4618739859142 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 0.9398 0.0091 -0.0108 -0.0108 0.0091 -0.0108 0.0091 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F py L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0064 0.0074 0.0077 0.0001 0.0001 0.0064 0.0074 0.0001 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dyy L Ag F dzz ----------------------------------------------------------------------------------------------------------------- alpha | 0.0077 0.0001 0.0064 0.0074 0.0001 0.0001 0.0077 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.118: 11.718341132689 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B3gF pz L B3gF py L B2gF pz L B1gU dxy L B1gF py L B1gF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5149 | 0.0000 0.0000 0.0000 0.0000 0.0009 0.2475 0.2664 beta 0.4851 | 0.0008 0.2515 0.2314 0.0012 0.0000 0.0000 0.0000 * Electronic eigenvalue no.119: 11.718341135994 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B3gF pz L B3gF py L B2gU dxz L B2gF pz L B2gF px L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1519 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 beta 0.8481 | 0.0003 0.0812 0.1013 0.0012 0.3315 0.3327 0.0000 Gross | L B1gF py L B1gF px -------------------------------------- alpha | 0.0852 0.0663 beta | 0.0000 0.0000 * Electronic eigenvalue no.120: 11.724617643719 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B3gF pz L B3gF py L B2gU dxz L B2gF pz L B2gF px L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 beta 0.6667 | 0.0004 0.1665 0.1665 0.0004 0.1665 0.1665 0.0000 Gross | L B1gF py L B1gF px -------------------------------------- alpha | 0.1665 0.1665 beta | 0.0000 0.0000 * Electronic eigenvalue no.121: 11.806437756734 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F px L Ag F py L Ag F pz L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3348 | 0.0007 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 beta 0.6652 | 0.0000 0.0000 0.0000 0.0002 0.0002 0.1659 0.0002 Gross | L B3gF py L B3gF dyz L B2gU g301 L B2gU g103 L B2gF pz L B2gF dxz L B2gF px L B2gF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.1659 0.0002 0.0002 0.0002 0.1659 0.0002 0.1659 0.0002 Gross | L B1gU g310 L B1gU g130 L B1gF py L B1gF dxy L B1gF px L B1gF dxy -------------------------------------------------------------------------------------------------- alpha | 0.0002 0.0002 0.1659 0.0002 0.1659 0.0002 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.122: 11.812265188973 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B2gF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.5143 | 0.0004 0.0004 0.2654 0.0002 0.2465 0.0002 0.0011 Gross | L B1gU g310 L B1gU g130 L B1gF py L B1gF dxy L B1gF px L B1gF dxy -------------------------------------------------------------------------------------------------- alpha | 0.0004 0.0004 0.2322 0.0002 0.2523 0.0002 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.123: 11.812265192164 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU g031 L B3gU g013 L B3gF pz L B3gF py L B2gU g301 L B2gU g103 L B2gF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1810 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.8190 | 0.0001 0.0001 0.0671 0.0860 0.0005 0.0005 0.3325 Gross | L B2gF dxz L B2gF px L B2gF dxz L B1gU g310 L B1gU g130 L B1gF py L B1gF px ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0001 0.0001 0.1003 0.0802 beta | 0.0003 0.3314 0.0003 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.124: 11.935534849555 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9986 | 0.0092 -0.0012 0.0028 0.0028 -0.0012 0.0028 -0.0012 beta 0.0014 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F px L Ag F dxx L Ag F s L Ag F py L Ag F dyy L Ag F s L Ag F pz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0001 0.3272 0.0006 0.0001 0.3272 0.0006 0.0001 0.3272 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz L B3gF pz L B3gF py L B2gF pz L B2gF px L B1gF py L B1gF px ----------------------------------------------------------------------------------------------------------------- alpha | 0.0006 0.0000 0.0000 0.0000 0.0000 0.0004 0.0004 beta | 0.0000 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 * Electronic eigenvalue no.125: 12.238692469662 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9999 | 0.0026 0.0084 0.0016 0.0004 0.0004 0.0021 0.0013 beta 0.0001 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dzz L Ag F s L Ag F py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0006 0.0003 -0.0002 0.2012 0.0006 0.0003 -0.0005 0.6496 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx L Ag F dzz ----------------------------------------------------------------------------------------------------------------- alpha | 0.0004 0.0019 0.0004 -0.0001 0.1277 0.0002 0.0004 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.126: 12.238692477126 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g022 L Ag U g004 L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9998 | 0.0058 0.0068 0.0009 0.0017 0.0014 0.0011 -0.0004 beta 0.0002 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz L Ag F py L Ag F s L Ag F pz L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.4511 0.0013 0.0004 0.0002 0.0028 -0.0004 0.5246 0.0002 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dyy L Ag F dzz L B2gU dxz ----------------------------------------------------- alpha | 0.0005 0.0015 0.0000 beta | 0.0000 0.0000 0.0001 * Electronic eigenvalue no.127: 13.694126596120 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dzz L Ag F s L Ag F px L Ag F dxx L Ag F s L Ag F pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0933 0.0873 0.0003 0.0008 0.0003 0.0003 0.0008 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz L B3gU dyz L B3gF pz L B3gF py L B2gU dxz L B2gF pz L B2gF px L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1495 beta | 0.0000 0.1225 0.0001 0.0001 0.5426 0.0006 0.0006 0.0000 Gross | L B1gF py L B1gF px -------------------------------------- alpha | 0.0002 0.0002 beta | 0.0000 0.0000 * Electronic eigenvalue no.128: 13.694126598070 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag F px L Ag F s L Ag F py L Ag F dyy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5780 | 0.0272 0.1204 0.0332 0.0002 0.0004 0.0011 0.0004 beta 0.4220 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F pz L Ag F dzz L B3gU dyz L B3gF pz L B3gF py L B2gU dxz L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0001 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.3936 beta | 0.0000 0.0000 0.0000 0.4206 0.0005 0.0005 0.0004 0.0000 Gross | L B1gF py L B1gF px -------------------------------------- alpha | 0.0005 0.0005 beta | 0.0000 0.0000 * Electronic eigenvalue no.129: 14.127933323157 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B3gF pz L B3gF py L B2gU dxz L B2gF pz L B2gF px L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3328 beta 0.6667 | 0.3328 0.0003 0.0003 0.3328 0.0003 0.0003 0.0000 Gross | L B1gF py L B1gF px -------------------------------------- alpha | 0.0003 0.0003 beta | 0.0000 0.0000 * Electronic eigenvalue no.130: 14.352496094750 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g220 L Ag U g022 L Ag F s L Ag F px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8385 | 0.3617 0.0041 0.4431 0.0001 0.0001 0.0011 0.0014 beta 0.1615 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dxx L Ag F s L Ag F pz L Ag F dxx L Ag F dzz L B3gU dyz L B2gU dxz L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0010 0.0013 0.0018 -0.0001 0.0012 0.0000 0.0000 0.0218 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0402 0.1211 0.0000 * Electronic eigenvalue no.131: 14.352496097852 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g202 L Ag F s L Ag F px L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9171 | 0.1776 0.5352 0.0962 0.0002 0.0005 0.0007 0.0005 beta 0.0829 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F s L Ag F py L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0016 0.0021 -0.0001 0.0015 -0.0001 0.0003 0.0004 0.0003 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------- alpha | 0.0000 0.0000 0.1003 beta | 0.0818 0.0009 0.0000 * Electronic eigenvalue no.132: 28.299423050396 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g202 L Ag U g040 L Ag F s L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 0.0010 0.0037 0.0008 -0.0001 0.0003 0.1844 0.0002 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dyy L Ag F s L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F dyy L Ag F dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0002 0.6620 -0.0004 0.0008 -0.0004 0.1476 -0.0002 0.0002 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.133: 28.299423059173 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dzz L Ag U g400 L Ag U g004 L Ag F s L Ag F dxx L Ag F dyy -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 0.0027 0.0029 0.0002 0.0002 0.4782 0.0006 -0.0002 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dzz L Ag F s L Ag F s L Ag F dxx L Ag F dyy L Ag F dzz -------------------------------------------------------------------------------------------------- alpha | -0.0004 0.0007 0.5151 -0.0004 -0.0002 0.0006 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.134: 28.566622603634 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g040 L Ag U g004 L Ag F s L Ag F dxx L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 0.0016 -0.0006 -0.0006 -0.0006 0.3334 -0.0002 0.3334 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F dyy L Ag F s L Ag F dzz ----------------------------------------------------- alpha | -0.0002 0.3334 -0.0002 beta | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.135: 38.340591274152 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 0.9966 0.0007 -0.0007 -0.0007 0.0007 -0.0007 0.0007 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F px L Ag F py L Ag F pz ----------------------------------------------------- alpha | 0.0009 0.0009 0.0009 beta | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.136: 40.314857604810 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag F s L Ag F px L B3gU dyz L B2gU dxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5603 | 0.2037 0.0172 0.1025 0.0001 0.0001 0.0000 0.0000 beta 0.4397 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0249 0.4145 Gross | L B2gF pz L B2gF px L B1gU dxy ----------------------------------------------------- alpha | 0.0000 0.0000 0.2363 beta | 0.0001 0.0001 0.0000 * Electronic eigenvalue no.137: 40.314857606162 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag F s L Ag F py L B3gU dyz L B3gF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5382 | 0.0119 0.1984 0.1131 0.0001 0.0001 0.0000 0.0000 beta 0.4618 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.4255 0.0001 Gross | L B3gF py L B2gU dxz L B1gU dxy ----------------------------------------------------- alpha | 0.0000 0.0000 0.2142 beta | 0.0001 0.0359 0.0000 * Electronic eigenvalue no.138: 41.597016384619 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B3gF pz L B3gF py L B2gU dxz L B2gF pz L B2gF px L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3325 beta 0.6667 | 0.3325 0.0004 0.0004 0.3325 0.0004 0.0004 0.0000 Gross | L B1gF py L B1gF px -------------------------------------- alpha | 0.0004 0.0004 beta | 0.0000 0.0000 * Electronic eigenvalue no.139: 41.743647907205 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag F s L Ag F px L Ag F s L Ag F pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7036 | 0.2710 0.0111 0.3917 0.0002 0.0007 0.0002 0.0010 beta 0.2964 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B3gU dyz L B3gF pz L B3gF py L B2gU dxz L B2gF pz L B2gF px L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0275 beta | 0.0854 0.0001 0.0002 0.2099 0.0004 0.0004 0.0000 * Electronic eigenvalue no.140: 41.743647909993 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag F s L Ag F px L Ag F s L Ag F py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8644 | 0.1782 0.4381 0.0575 0.0001 0.0005 0.0002 0.0011 beta 0.1356 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F pz L B3gU dyz L B3gF pz L B3gF py L B2gU dxz L B1gU dxy L B1gF py L B1gF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0001 0.0000 0.0000 0.0000 0.0000 0.1877 0.0003 0.0003 beta | 0.0000 0.1299 0.0002 0.0002 0.0053 0.0000 0.0000 0.0000 * Electronic eigenvalue no.141: 42.884739421986 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dyy L Ag F px L Ag F py L Ag F pz L B3gU dyz L B3gF pz L B3gF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4741 | 0.0002 0.0005 0.0023 0.0006 0.0000 0.0000 0.0000 beta 0.5259 | 0.0000 0.0000 0.0000 0.0000 0.0007 0.3028 0.1966 Gross | L B2gF pz L B2gF px L B1gU dxy L B1gF py L B1gF px ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0007 0.1782 0.2915 beta | 0.0093 0.0164 0.0000 0.0000 0.0000 * Electronic eigenvalue no.142: 42.884739427777 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dzz L Ag F px L Ag F pz L B3gU dyz L B3gF pz L B3gF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1975 | 0.0002 0.0002 0.0017 0.0016 0.0000 0.0000 0.0000 beta 0.8025 | 0.0000 0.0000 0.0000 0.0000 0.0002 0.0288 0.1350 Gross | L B2gU dxz L B2gF pz L B2gF px L B1gU dxy L B1gF py L B1gF px -------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0003 0.1534 0.0401 beta | 0.0009 0.3223 0.3152 0.0000 0.0000 0.0000 * Electronic eigenvalue no.143: 42.917196620524 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B3gF pz L B3gF py L B2gU dxz L B2gF pz L B2gF px L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 beta 0.6667 | 0.0009 0.1662 0.1662 0.0009 0.1662 0.1662 0.0000 Gross | L B1gF py L B1gF px -------------------------------------- alpha | 0.1662 0.1662 beta | 0.0000 0.0000 * Electronic eigenvalue no.144: 42.934940454583 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag F px L Ag F py L Ag F pz L B3gF pz L B3gF py L B2gF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3602 | 0.0001 0.0134 0.0134 0.0134 0.0000 0.0000 0.0000 beta 0.6398 | 0.0000 0.0000 0.0000 0.0000 0.1600 0.1600 0.1600 Gross | L B2gF px L B1gF py L B1gF px ----------------------------------------------------- alpha | 0.0000 0.1600 0.1600 beta | 0.1600 0.0000 0.0000 * Electronic eigenvalue no.145: 42.970178175295 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F px L Ag F pz L B3gF pz L B3gF py L B2gF pz L B2gF px L B1gF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4612 | 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.1719 beta 0.5388 | 0.0000 0.0000 0.3080 0.2036 0.0074 0.0197 0.0000 Gross | L B1gF px ----------------------- alpha | 0.2886 beta | 0.0000 * Electronic eigenvalue no.146: 42.970178181079 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F px L Ag F py L Ag F pz L B3gF pz L B3gF py L B2gF pz L B2gF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2064 | 0.0001 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 beta 0.7936 | 0.0000 0.0000 0.0000 0.0251 0.1295 0.3257 0.3134 Gross | L B1gF py L B1gF px -------------------------------------- alpha | 0.1612 0.0445 beta | 0.0000 0.0000 * Electronic eigenvalue no.147: 43.066511601906 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9731 | 0.0025 -0.0005 0.0005 0.0005 -0.0005 0.0005 -0.0005 beta 0.0269 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F px L Ag F py L Ag F pz L B3gF pz L B3gF py L B2gF pz L B2gF px L B1gF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.3191 0.3191 0.3191 0.0000 0.0000 0.0000 0.0000 0.0067 beta | 0.0000 0.0000 0.0000 0.0067 0.0067 0.0067 0.0067 0.0000 Gross | L B1gF px ----------------------- alpha | 0.0067 beta | 0.0000 * Electronic eigenvalue no.148: 43.286667691733 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g202 L Ag U g040 L Ag F px L Ag F py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9974 | 0.0002 0.0007 0.0002 0.0001 -0.0002 0.1770 0.6629 beta 0.0026 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F pz L B3gF pz L B3gF py L B2gF pz L B2gF px L B1gF py L B1gF px ----------------------------------------------------------------------------------------------------------------- alpha | 0.1548 0.0000 0.0000 0.0000 0.0000 0.0003 0.0014 beta | 0.0000 0.0014 0.0002 0.0005 0.0005 0.0000 0.0000 * Electronic eigenvalue no.149: 43.286667701814 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g004 L Ag F px L Ag F py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9969 | 0.0005 0.0006 -0.0002 0.0001 -0.0002 0.4861 0.0002 beta 0.0031 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L Ag F pz L B3gF py L B2gF pz L B2gF px L B1gF py ----------------------------------------------------------------------------------- alpha | 0.5083 0.0000 0.0000 0.0000 0.0011 beta | 0.0000 0.0012 0.0009 0.0010 0.0000 * Electronic eigenvalue no.150: 107.87349902862 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag F s L Ag F s L Ag F s L B3gU dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6498 | 0.2485 0.0416 0.0868 0.0012 0.0002 0.0004 0.0000 beta 0.3502 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 Gross | L B2gU dxz L B1gU dxy -------------------------------------- alpha | 0.0000 0.2712 beta | 0.3457 0.0000 * Electronic eigenvalue no.151: 107.87349903126 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag F s L Ag F s L B3gU dyz L B2gU dxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5216 | 0.0027 0.2096 0.1645 0.0010 0.0008 0.0000 0.0000 beta 0.4784 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.4098 0.0686 Gross | L B1gU dxy ----------------------- alpha | 0.1431 beta | 0.0000 * Electronic eigenvalue no.152: 111.11978205988 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag F s L Ag F s L Ag F s L B3gU dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8646 | 0.0627 0.2597 0.0672 0.0552 0.2285 0.0591 0.0000 beta 0.1354 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1354 Gross | L B1gU dxy ----------------------- alpha | 0.1323 beta | 0.0000 * Electronic eigenvalue no.153: 111.11978206191 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dzz L Ag F s L Ag F s L B3gU dyz L B2gU dxz L B1gU dxy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7785 | 0.1970 0.1925 0.1733 0.1694 0.0000 0.0000 0.0462 beta 0.2215 | 0.0000 0.0000 0.0000 0.0000 0.0431 0.1784 0.0000 * Electronic eigenvalue no.154: 111.14937671197 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B2gU dxz L B1gU dxy -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.155: 111.51912868640 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag F s L Ag F s L Ag F s L B3gU dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9419 | 0.0335 0.1547 0.0443 0.0945 0.4371 0.1251 0.0000 beta 0.0581 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0580 Gross | L B2gU dxz L B1gU dxy -------------------------------------- alpha | 0.0000 0.0528 beta | 0.0001 0.0000 * Electronic eigenvalue no.156: 111.51912869142 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L Ag F s L Ag F s L Ag F s L B3gU dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9102 | 0.1215 0.0003 0.1107 0.3433 0.0007 0.3127 0.0000 beta 0.0898 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0160 Gross | L B2gU dxz L B1gU dxy -------------------------------------- alpha | 0.0000 0.0211 beta | 0.0738 0.0000 * Electronic eigenvalue no.157: 111.60272463393 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g040 L Ag U g004 L Ag F s L Ag F s L Ag F s -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | -0.0004 0.0002 0.0002 0.0002 0.3333 0.3333 0.3333 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.158: 144.18291303816 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s L Ag U g400 L Ag U g220 L Ag U g202 L Ag U g040 L Ag U g022 L Ag U g004 -------------------------------------------------------------------------------------------------------------------------------- alpha 1.0000 | 0.9999 0.0002 -0.0002 -0.0002 0.0002 -0.0002 0.0002 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.159: 193.94223201459 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F px L Ag F py L Ag F pz L B3gF pz L B3gF py L B2gF pz L B2gF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5227 | 0.0947 0.0947 0.0947 0.0000 0.0000 0.0000 0.0000 beta 0.4773 | 0.0000 0.0000 0.0000 0.1193 0.1193 0.1193 0.1193 Gross | L B1gF py L B1gF px -------------------------------------- alpha | 0.1193 0.1193 beta | 0.0000 0.0000 * Electronic eigenvalue no.160: 193.95181300264 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F px L Ag F py L Ag F pz L B3gF pz L B3gF py L B2gF pz L B2gF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5232 | 0.0274 0.1207 0.0331 0.0000 0.0000 0.0000 0.0000 beta 0.4768 | 0.0000 0.0000 0.0000 0.2729 0.0836 0.0540 0.0663 Gross | L B1gF py L B1gF px -------------------------------------- alpha | 0.0701 0.2719 beta | 0.0000 0.0000 * Electronic eigenvalue no.161: 193.95181301171 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F px L Ag F pz L B3gF py L B2gF pz L B2gF px L B1gF py L B1gF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3850 | 0.0934 0.0877 0.0000 0.0000 0.0000 0.2028 0.0011 beta 0.6150 | 0.0000 0.0000 0.1894 0.2190 0.2066 0.0000 0.0000 * Electronic eigenvalue no.162: 194.44586915497 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gF pz L B3gF py L B2gF pz L B2gF px L B1gF py L B1gF px ----------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.0000 0.0000 0.1667 0.1667 beta 0.6667 | 0.1667 0.1667 0.1667 0.1667 0.0000 0.0000 * Electronic eigenvalue no.163: 194.47836602099 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F px L Ag F pz L B3gF pz L B3gF py L B2gF pz L B2gF px L B1gF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4089 | 0.0017 0.0015 0.0000 0.0000 0.0000 0.0000 0.0743 beta 0.5911 | 0.0000 0.0000 0.3319 0.0975 0.0694 0.0922 0.0000 Gross | L B1gF px ----------------------- alpha | 0.3315 beta | 0.0000 * Electronic eigenvalue no.164: 194.47836602967 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F px L Ag F py L Ag F pz L B3gF pz L B3gF py L B2gF pz L B2gF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2620 | 0.0005 0.0021 0.0006 0.0000 0.0000 0.0000 0.0000 beta 0.7380 | 0.0000 0.0000 0.0000 0.0003 0.2348 0.2628 0.2401 Gross | L B1gF py L B1gF px -------------------------------------- alpha | 0.2580 0.0008 beta | 0.0000 0.0000 * Electronic eigenvalue no.165: 194.53545948542 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F px L Ag F py L Ag F pz L B3gF pz L B3gF py L B2gF pz L B2gF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8107 | 0.2387 0.2387 0.2387 0.0000 0.0000 0.0000 0.0000 beta 0.1893 | 0.0000 0.0000 0.0000 0.0473 0.0473 0.0473 0.0473 Gross | L B1gF py L B1gF px -------------------------------------- alpha | 0.0473 0.0473 beta | 0.0000 0.0000 * Electronic eigenvalue no.166: 194.64661061396 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F px L Ag F py L Ag F pz L B3gF pz L B3gF py L B2gF pz L B2gF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8860 | 0.1313 0.5437 0.1406 0.0000 0.0000 0.0000 0.0000 beta 0.1140 | 0.0000 0.0000 0.0000 0.0606 0.0104 0.0210 0.0221 Gross | L B1gF py L B1gF px -------------------------------------- alpha | 0.0095 0.0608 beta | 0.0000 0.0000 * Electronic eigenvalue no.167: 194.64661062387 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F px L Ag F pz L B3gF pz L B3gF py L B2gF pz L B2gF px L B1gF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8683 | 0.4124 0.4031 0.0000 0.0000 0.0000 0.0000 0.0520 beta 0.1317 | 0.0000 0.0000 0.0009 0.0511 0.0405 0.0393 0.0000 Gross | L B1gF px ----------------------- alpha | 0.0006 beta | 0.0000 * Electronic eigenvalue no.168: 267.97402524684 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.6341 | 0.2542 0.0325 0.1050 0.0000 0.0000 0.2425 beta 0.3659 | 0.0000 0.0000 0.0000 0.0107 0.3552 0.0000 * Electronic eigenvalue no.169: 267.97402524929 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.5548 | 0.0069 0.2287 0.1561 0.0000 0.0000 0.1631 beta 0.4452 | 0.0000 0.0000 0.0000 0.3948 0.0504 0.0000 * Electronic eigenvalue no.170: 275.80919842365 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B2gU dxz L B1gU dxy -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.171: 275.89251809367 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.7939 | 0.4048 0.0862 0.1173 0.0000 0.0000 0.1856 beta 0.2061 | 0.0000 0.0000 0.0000 0.0005 0.2056 0.0000 * Electronic eigenvalue no.172: 275.89251809658 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.6839 | 0.0008 0.3193 0.2882 0.0000 0.0000 0.0755 beta 0.3161 | 0.0000 0.0000 0.0000 0.2606 0.0555 0.0000 * Electronic eigenvalue no.173: 399.84655318863 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dyy L Ag F s L Ag F s L Ag F s ----------------------------------------------------------------------------------- alpha 1.0000 | 0.0001 0.1570 0.6663 0.1764 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.174: 399.84655319836 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F s L Ag F s L Ag F s -------------------------------------------------------------------- alpha 1.0000 | 0.5095 0.0002 0.4901 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.175: 400.04266421208 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F s L Ag F s L Ag F s -------------------------------------------------------------------- alpha 1.0000 | 0.3333 0.3333 0.3333 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.176: 456.56301136670 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no.177: 631.07709691257 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.5636 | 0.2340 0.0081 0.1552 0.0000 0.0000 0.1663 beta 0.4364 | 0.0000 0.0000 0.0000 0.0468 0.3896 0.0000 * Electronic eigenvalue no.178: 631.07709691419 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.6328 | 0.0308 0.2568 0.1096 0.0000 0.0000 0.2355 beta 0.3672 | 0.0000 0.0000 0.0000 0.3550 0.0122 0.0000 * Electronic eigenvalue no.179: 649.99680875064 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B2gU dxz L B1gU dxy -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.180: 650.06145595476 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B2gU dxz L B1gU dxy -------------------------------------------------------------------------------------------------- alpha 0.8020 | 0.4018 0.1015 0.0994 0.0000 0.1993 beta 0.1980 | 0.0000 0.0000 0.0000 0.1980 0.0000 * Electronic eigenvalue no.181: 650.06145595780 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy -------------------------------------------------------------------------------------------------- alpha 0.6683 | 0.3003 0.3024 0.0000 0.0000 0.0655 beta 0.3317 | 0.0000 0.0000 0.2649 0.0669 0.0000 * Electronic eigenvalue no.182: 1254.5318603258 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no.183: 1438.9468669084 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.5627 | 0.2341 0.0076 0.1575 0.0000 0.0000 0.1634 beta 0.4373 | 0.0000 0.0000 0.0000 0.0482 0.3891 0.0000 * Electronic eigenvalue no.184: 1438.9468669095 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.6363 | 0.0320 0.2586 0.1086 0.0000 0.0000 0.2371 beta 0.3637 | 0.0000 0.0000 0.0000 0.3523 0.0114 0.0000 * Electronic eigenvalue no.185: 1448.9725862769 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F s L Ag F s L Ag F s -------------------------------------------------------------------- alpha 1.0000 | 0.1505 0.6661 0.1834 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.186: 1448.9725862866 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F s L Ag F s L Ag F s -------------------------------------------------------------------- alpha 0.9999 | 0.5162 0.0005 0.4832 beta 0.0001 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.187: 1449.1367557053 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F s L Ag F s L Ag F s -------------------------------------------------------------------- alpha 1.0000 | 0.3333 0.3333 0.3333 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.188: 1486.5552323477 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B2gU dxz L B1gU dxy -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.189: 1486.6043386746 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.7828 | 0.3984 0.0758 0.1267 0.0000 0.0000 0.1820 beta 0.2172 | 0.0000 0.0000 0.0000 0.0014 0.2158 0.0000 * Electronic eigenvalue no.190: 1486.6043386762 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.6850 | 0.0022 0.3248 0.2739 0.0000 0.0000 0.0842 beta 0.3150 | 0.0000 0.0000 0.0000 0.2647 0.0503 0.0000 * Electronic eigenvalue no.191: 3068.7365655127 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no.192: 3228.8091521488 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.5196 | 0.2122 0.0008 0.1867 0.0000 0.0000 0.1198 beta 0.4804 | 0.0000 0.0000 0.0000 0.0815 0.3989 0.0000 * Electronic eigenvalue no.193: 3228.8091521493 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.6801 | 0.0543 0.2657 0.0798 0.0000 0.0000 0.2804 beta 0.3199 | 0.0000 0.0000 0.0000 0.3186 0.0012 0.0000 * Electronic eigenvalue no.194: 3354.2216881503 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B2gU dxz L B1gU dxy -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.195: 3354.2564671226 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.7445 | 0.3810 0.0357 0.1835 0.0000 0.0000 0.1443 beta 0.2555 | 0.0000 0.0000 0.0000 0.0127 0.2428 0.0000 * Electronic eigenvalue no.196: 3354.2564671236 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.7224 | 0.0191 0.3645 0.2166 0.0000 0.0000 0.1222 beta 0.2776 | 0.0000 0.0000 0.0000 0.2538 0.0238 0.0000 * Electronic eigenvalue no.197: 5598.0709993361 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F s L Ag F s L Ag F s -------------------------------------------------------------------- alpha 1.0000 | 0.1500 0.6661 0.1839 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.198: 5598.0709993459 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F s L Ag F s L Ag F s -------------------------------------------------------------------- alpha 1.0000 | 0.5167 0.0006 0.4827 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.199: 5598.1895709376 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F s L Ag F s L Ag F s -------------------------------------------------------------------- alpha 1.0000 | 0.3333 0.3333 0.3333 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.200: 6747.3345625776 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no.201: 7208.5662550321 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.6677 | 0.2645 0.0473 0.0882 0.0000 0.0000 0.2678 beta 0.3323 | 0.0000 0.0000 0.0000 0.0032 0.3291 0.0000 * Electronic eigenvalue no.202: 7208.5662550323 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.5322 | 0.0021 0.2194 0.1785 0.0000 0.0000 0.1323 beta 0.4678 | 0.0000 0.0000 0.0000 0.3969 0.0709 0.0000 * Electronic eigenvalue no.203: 7552.1036428379 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B2gU dxz L B1gU dxy -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.204: 7552.1254978351 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.7686 | 0.3935 0.0594 0.1471 0.0000 0.0000 0.1686 beta 0.2314 | 0.0000 0.0000 0.0000 0.0043 0.2270 0.0000 * Electronic eigenvalue no.205: 7552.1254978357 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.6981 | 0.0065 0.3406 0.2529 0.0000 0.0000 0.0981 beta 0.3019 | 0.0000 0.0000 0.0000 0.2623 0.0396 0.0000 * Electronic eigenvalue no.206: 13435.945053582 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no.207: 16269.778909124 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.4043 | 0.0443 0.0918 0.2638 0.0000 0.0000 0.0043 beta 0.5957 | 0.0000 0.0000 0.0000 0.3335 0.2622 0.0000 * Electronic eigenvalue no.208: 16269.778909124 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.7957 | 0.2223 0.1748 0.0029 0.0000 0.0000 0.3957 beta 0.2043 | 0.0000 0.0000 0.0000 0.0665 0.1378 0.0000 * Electronic eigenvalue no.209: 17256.789965694 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B2gU dxz L B1gU dxy -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.210: 17256.800833798 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.6817 | 0.3209 0.0016 0.2775 0.0000 0.0000 0.0817 beta 0.3183 | 0.0000 0.0000 0.0000 0.0527 0.2656 0.0000 * Electronic eigenvalue no.211: 17256.800833798 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.7850 | 0.0791 0.3984 0.1225 0.0000 0.0000 0.1850 beta 0.2150 | 0.0000 0.0000 0.0000 0.2139 0.0011 0.0000 * Electronic eigenvalue no.212: 23519.788687833 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F s L Ag F s L Ag F s -------------------------------------------------------------------- alpha 1.0000 | 0.1517 0.6662 0.1821 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.213: 23519.788687843 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F s L Ag F s L Ag F s -------------------------------------------------------------------- alpha 1.0000 | 0.5150 0.0005 0.4845 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.214: 23519.844310631 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag F s L Ag F s L Ag F s -------------------------------------------------------------------- alpha 1.0000 | 0.3333 0.3333 0.3333 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.215: 24690.358064819 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no.216: 39187.504126497 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.4076 | 0.0377 0.1006 0.2616 0.0000 0.0000 0.0076 beta 0.5924 | 0.0000 0.0000 0.0000 0.3434 0.2491 0.0000 * Electronic eigenvalue no.217: 39187.504126497 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.7924 | 0.2289 0.1660 0.0050 0.0000 0.0000 0.3924 beta 0.2076 | 0.0000 0.0000 0.0000 0.0566 0.1509 0.0000 * Electronic eigenvalue no.218: 42481.305471154 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3gU dyz L B2gU dxz L B1gU dxy -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.219: 42481.308914034 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.7695 | 0.0605 0.3939 0.1457 0.0000 0.0000 0.1695 beta 0.2305 | 0.0000 0.0000 0.0000 0.2264 0.0041 0.0000 * Electronic eigenvalue no.220: 42481.308914034 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U dxx L Ag U dyy L Ag U dzz L B3gU dyz L B2gU dxz L B1gU dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.6971 | 0.3395 0.0061 0.2543 0.0000 0.0000 0.0971 beta 0.3029 | 0.0000 0.0000 0.0000 0.0403 0.2626 0.0000 * Electronic eigenvalue no.221: 42832.241296028 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no.222: 71600.309614192 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no.223: 117266.79899366 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no.224: 190731.18842955 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no.225: 311730.43870839 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no.226: 519176.64628297 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no.227: 898886.87124755 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no.228: 1700394.6624297 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag U s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 ** Total gross population of fermion ircop E1g ** Gross Total | L Ag U s L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 -------------------------------------------------------------------------------------------------------------------------------- total 72.00000 | 12.16769 4.34434 4.34434 4.34434 0.06874 -0.03937 -0.03937 Gross | L Ag U g040 L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz -------------------------------------------------------------------------------------------------------------------------------- total | 0.06874 -0.03937 0.06874 3.90463 1.66383 0.00651 -0.00244 -0.00244 Gross | L Ag F s L Ag F py L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- total | 3.90463 1.66383 -0.00244 0.00651 -0.00244 3.90463 1.66383 -0.00244 Gross | L Ag F dyy L Ag F dzz L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 L B3gF pz L B3gF dyz -------------------------------------------------------------------------------------------------------------------------------- total | -0.00244 0.00651 6.27349 -0.01252 0.05409 0.05409 1.81466 0.00091 Gross | L B3gF py L B3gF dyz L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz -------------------------------------------------------------------------------------------------------------------------------- total | 1.81466 0.00091 6.27349 0.05409 -0.01252 0.05409 1.81466 0.00091 Gross | L B2gF px L B2gF dxz L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py L B1gF dxy -------------------------------------------------------------------------------------------------------------------------------- total | 1.81466 0.00091 6.27349 0.05409 0.05409 -0.01252 1.81466 0.00091 Gross | L B1gF px L B1gF dxy -------------------------------------- total | 1.81466 0.00091 Fermion ircop E1u ----------------- Fermion ircop E1u ----------------- * Electronic eigenvalue no. 1: -776.14499983846 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.3333 | 0.3333 0.0000 0.0000 beta 0.6667 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no. 2: -635.51557767003 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.5584 | 0.5584 0.0000 0.0000 beta 0.4416 | 0.0000 0.0079 0.4337 * Electronic eigenvalue no. 3: -635.51557766964 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.1082 | 0.1082 0.0000 0.0000 beta 0.8918 | 0.0000 0.6588 0.2330 * Electronic eigenvalue no. 4: -193.48525706776 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.3333 | 0.3333 0.0000 0.0000 beta 0.6667 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no. 5: -160.74406059236 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.5635 | 0.5635 0.0000 0.0000 beta 0.4365 | 0.0000 0.0095 0.4270 * Electronic eigenvalue no. 6: -160.74406059111 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.1031 | 0.1031 0.0000 0.0000 beta 0.8969 | 0.0000 0.6572 0.2397 * Electronic eigenvalue no. 7: -48.693482078334 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.3333 | 0.3333 0.0000 0.0000 beta 0.6667 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no. 8: -40.046141698498 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.5775 | 0.5775 0.0000 0.0000 beta 0.4225 | 0.0000 0.0147 0.4077 * Electronic eigenvalue no. 9: -40.046141696796 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.0891 | 0.0891 0.0000 0.0000 beta 0.9109 | 0.0000 0.6519 0.2589 * Electronic eigenvalue no. 10: -26.368962056085 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF s L B2uF s L B3uF s -------------------------------------------------------------------- alpha 0.3308 | 0.3308 0.0000 0.0000 beta 0.6692 | 0.0000 0.3389 0.3305 * Electronic eigenvalue no. 11: -26.368960953540 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF s L B2uF s L B3uF s -------------------------------------------------------------------- alpha 0.1808 | 0.1808 0.0000 0.0000 beta 0.8192 | 0.0000 0.6611 0.1583 * Electronic eigenvalue no. 12: -26.368960944544 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF s L B2uF s L B3uF s -------------------------------------------------------------------- alpha 0.4884 | 0.4885 0.0000 0.0000 beta 0.5116 | 0.0000 0.0002 0.5114 * Electronic eigenvalue no. 13: -15.736985764872 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2555 | 0.0462 0.1926 0.0167 0.0000 0.0000 0.0000 0.0000 beta 0.7445 | 0.0000 0.0000 0.0000 0.1782 0.1647 0.0789 0.0765 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.2459 0.0003 * Electronic eigenvalue no. 14: -15.736985763350 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4112 | 0.2012 0.0548 0.1552 0.0000 0.0000 0.0000 0.0000 beta 0.5888 | 0.0000 0.0000 0.0000 0.0692 0.0072 0.1684 0.0954 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0015 0.2471 * Electronic eigenvalue no. 15: -15.735817532535 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B2uU fxxy L B2uU fyzz L B3uU fxyy L B3uU fxzz L Au U fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6202 | 0.0950 0.0950 0.0000 0.0000 0.0000 0.0000 0.4303 beta 0.3798 | 0.0000 0.0000 0.0950 0.0950 0.0950 0.0950 0.0000 * Electronic eigenvalue no. 16: -15.319625085747 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B2uU fxxy L B2uU fyzz L B3uU fxyy L B3uU fxzz L Au U fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7132 | 0.0717 0.0717 0.0000 0.0000 0.0000 0.0000 0.5697 beta 0.2868 | 0.0000 0.0000 0.0717 0.0717 0.0717 0.0717 0.0000 * Electronic eigenvalue no. 17: -15.319295175029 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2368 | 0.0760 0.0662 0.0946 0.0000 0.0000 0.0000 0.0000 beta 0.7632 | 0.0000 0.0000 0.0000 0.2859 0.0253 0.0671 0.0221 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.2859 0.0770 * Electronic eigenvalue no. 18: -15.319295174605 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx L B3uU fxzz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4299 | 0.2100 0.2198 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.5701 | 0.0000 0.0000 0.0001 0.0693 0.2189 0.0726 0.2090 * Electronic eigenvalue no. 19: -15.318978159081 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.1000 0.1000 0.1333 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.0000 0.0000 0.0000 0.1000 0.1333 0.1000 0.1333 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.1000 0.1000 * Electronic eigenvalue no. 20: -10.628915699465 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU py L B2uU fxxy L B2uU fyyy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.3333 -0.0001 -0.0001 0.0002 0.0000 0.0000 0.0000 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.3333 -0.0001 0.0002 Gross | L B2uU fyzz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0001 0.3333 0.0002 -0.0001 -0.0001 * Electronic eigenvalue no. 21: -8.5788530713067 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU py L B3uU px L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5238 | 0.5237 -0.0003 -0.0003 0.0006 0.0000 0.0000 0.0000 beta 0.4762 | 0.0000 0.0000 0.0000 0.0000 0.0012 0.4749 0.0006 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | -0.0002 -0.0003 * Electronic eigenvalue no. 22: -8.5788530674153 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fyyz L B1uU fzzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1428 | 0.1428 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 beta 0.8572 | 0.0000 0.0000 0.0000 0.6653 -0.0004 0.0008 -0.0004 Gross | L B3uU px L B3uU fxxx L B3uU fxyy ----------------------------------------------------- alpha | 0.0000 0.0000 0.0000 beta | 0.1917 0.0002 -0.0001 * Electronic eigenvalue no. 23: -1.7785757894747 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF s L B1uF pz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.1940 -0.0025 -0.0025 0.0057 0.1306 0.0077 -0.0006 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF s L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0006 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.1940 -0.0025 0.0057 -0.0025 0.1306 0.0077 Gross | L B2uF dxx L B2uF dyy L B2uF dzz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0006 0.0014 -0.0006 0.1940 0.0057 -0.0025 -0.0025 0.1306 Gross | L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz -------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 beta | 0.0077 0.0014 -0.0006 -0.0006 * Electronic eigenvalue no. 24: -1.6782027441861 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF s L B1uF pz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1299 | 0.0194 -0.0007 -0.0008 0.0025 0.1075 0.0021 -0.0003 beta 0.8701 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF s L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0003 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0993 -0.0039 0.0126 -0.0039 0.5491 0.0106 Gross | L B2uF dxx L B2uF dyy L B2uF dzz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0016 0.0034 -0.0016 0.0309 0.0039 -0.0012 -0.0012 0.1707 Gross | L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz -------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 beta | 0.0033 0.0011 -0.0005 -0.0005 * Electronic eigenvalue no. 25: -1.6782027408627 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF s L B1uF pz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5368 | 0.0803 -0.0032 -0.0031 0.0102 0.4441 0.0086 -0.0013 beta 0.4632 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B1uF dzz L B2uU py L B2uF s L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0013 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0004 0.0024 0.0688 0.0087 -0.0027 -0.0027 Gross | L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.3808 0.0074 0.0024 -0.0011 -0.0011 * Electronic eigenvalue no. 26: -1.5044439086746 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.1334 0.0040 0.0040 -0.0053 0.0003 0.0003 0.1956 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0012 0.0001 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.1334 0.0040 -0.0053 0.0040 Gross | L B2uF py L B2uF s L B2uF py L B2uF dxx L B2uF dyy L B2uF dzz L B2uF py L B3uU px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0003 0.1956 0.0012 0.0001 -0.0002 0.0001 0.0003 0.1334 Gross | L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0053 0.0040 0.0040 0.1956 0.0012 -0.0002 0.0001 0.0001 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0003 0.0003 * Electronic eigenvalue no. 27: -1.2266144676842 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5308 | 0.3961 0.0073 0.0066 -0.0103 0.0036 0.0035 0.0816 beta 0.4692 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uF s L B2uF py L B3uU px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0422 0.0006 0.0006 -0.0009 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0015 0.0003 0.0002 0.3485 Gross | L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0090 0.0058 0.0065 0.0718 0.0371 -0.0008 0.0005 0.0005 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0030 0.0031 * Electronic eigenvalue no. 28: -1.2266144655481 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1358 | 0.1013 0.0015 0.0021 -0.0026 0.0008 0.0010 0.0209 beta 0.8642 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0108 0.0001 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.4959 0.0088 -0.0129 0.0087 Gross | L B2uF py L B2uF s L B2uF py L B2uF dxx L B2uF dyy L B2uF dzz L B2uF py L B3uU px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0044 0.1021 0.0528 0.0007 -0.0011 0.0007 0.0044 0.1489 Gross | L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0039 0.0030 0.0022 0.0307 0.0159 -0.0003 0.0002 0.0002 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0014 0.0013 * Electronic eigenvalue no. 29: -0.7250401928562 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0040 0.0139 0.0139 0.0138 0.0908 0.0908 0.0018 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.1041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0040 0.0139 0.0138 0.0139 0.0908 0.0018 0.1041 Gross | L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0908 0.0040 0.0138 0.0139 0.0139 0.0018 0.1041 0.0908 Gross | L B3uF px ----------------------- alpha | 0.0000 beta | 0.0908 * Electronic eigenvalue no. 30: -0.7216990724097 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2413 | 0.0028 0.0103 0.0129 0.0097 0.0518 0.0988 0.0011 beta 0.7587 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0012 0.0041 0.0042 0.0060 0.0164 0.0005 0.0232 Gross | L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0518 0.0077 0.0265 0.0319 0.0313 0.0030 0.1475 0.2073 Gross | L B3uF dxy L B3uF px L B3uF dxz ----------------------------------------------------- alpha | 0.0000 0.0000 0.0000 beta | 0.0001 0.1957 0.0001 * Electronic eigenvalue no. 31: -0.7216990710865 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4253 | 0.0050 0.0219 0.0192 0.0172 0.1554 0.1084 0.0019 beta 0.5747 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF dxy L B2uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0066 0.0281 0.0228 0.0261 0.1909 0.0001 0.0025 Gross | L B2uF py L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.1265 0.1555 0.0001 0.0004 0.0002 0.0009 0.0021 0.0116 * Electronic eigenvalue no. 32: -0.7068580828751 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF pz L B2uU fxxy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3334 | 0.0125 0.0125 0.1541 0.1541 0.0000 0.0000 0.0000 beta 0.6666 | 0.0000 0.0000 0.0000 0.0000 0.0125 0.0125 0.1541 Gross | L B2uF py L B3uU fxyy L B3uU fxzz L B3uF px L B3uF px ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.1541 0.0125 0.0125 0.1541 0.1541 * Electronic eigenvalue no. 33: -0.7060457791843 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5864 | 0.0204 0.0238 0.2536 0.0001 0.2883 0.0001 0.0000 beta 0.4136 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 Gross | L B2uU fyyy L B2uU fyzz L B2uF py L B2uF py L B2uF py L B3uU fxxx L B3uU fxyy L B3uU fxzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0004 0.0001 0.0219 0.0004 0.0026 0.0002 0.0172 0.0119 Gross | L B3uF px L B3uF px L B3uF px ----------------------------------------------------- alpha | 0.0000 0.0000 0.0000 beta | 0.0002 0.2052 0.1512 * Electronic eigenvalue no. 34: -0.7060457749782 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF pz L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.0803 | 0.0048 0.0014 0.0003 0.0540 0.0193 0.0004 0.0000 beta 0.9197 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0231 Gross | L B2uU fyzz L B2uF py L B2uF dxy L B2uF py L B2uF dyz L B3uU fxxx L B3uU fxyy L B3uU fxzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0250 0.2856 0.0001 0.3050 0.0001 0.0002 0.0080 0.0133 Gross | L B3uF px L B3uF px L B3uF px ----------------------------------------------------- alpha | 0.0000 0.0000 0.0000 beta | 0.0002 0.1023 0.1564 * Electronic eigenvalue no. 35: -0.6711534538794 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0189 0.0054 0.0054 0.0004 0.0643 0.0643 0.0006 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.1739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0189 0.0054 0.0004 0.0054 0.0643 0.0006 0.1739 Gross | L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0643 0.0189 0.0004 0.0054 0.0054 0.0006 0.1739 0.0643 Gross | L B3uF px ----------------------- alpha | 0.0000 beta | 0.0643 * Electronic eigenvalue no. 36: -0.6252889090372 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1910 | 0.0224 0.0062 0.0106 -0.0009 0.0330 0.0268 -0.0004 beta 0.8090 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0781 0.0285 -0.0030 0.0288 0.1043 -0.0012 0.3257 Gross | L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.1038 0.0169 -0.0006 0.0084 0.0044 -0.0003 0.0703 0.0198 Gross | L B3uF px ----------------------- alpha | 0.0000 beta | 0.0254 * Electronic eigenvalue no. 37: -0.6252889045104 (Occupation : f = 1.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4757 | 0.0558 0.0227 0.0184 -0.0021 0.0714 0.0775 -0.0009 beta 0.5243 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU py L B2uU fxxy L B2uF py L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.2329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0001 0.0005 0.0005 0.0006 0.0613 -0.0023 0.0206 Gross | L B3uU fxzz L B3uF s L B3uF px L B3uF px L B3uF px ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0246 -0.0010 0.2559 0.0846 0.0790 * Electronic eigenvalue no. 38: -0.673379415E-01 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF pz L B2uU fxxy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8244 | 0.0416 0.0416 0.0022 0.0022 0.0000 0.0000 0.0000 beta 0.1756 | 0.0000 0.0000 0.0000 0.0000 0.0416 0.0416 0.0022 Gross | L B2uF py L B3uU fxyy L B3uU fxzz L B3uF px L B3uF px L Au U fxyz -------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.7365 beta | 0.0022 0.0416 0.0416 0.0022 0.0022 0.0000 * Electronic eigenvalue no. 39: -0.457168006E-01 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4574 | 0.0006 0.1626 0.2638 0.0056 0.0089 0.0133 0.0001 beta 0.5426 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0070 0.0903 0.0663 0.0057 0.0038 0.0004 0.0280 Gross | L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0001 0.0035 0.0332 0.2309 0.0450 0.0002 0.0141 0.0109 Gross | L B3uF px ----------------------- alpha | 0.0000 beta | 0.0029 * Electronic eigenvalue no. 40: -0.457167897E-01 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF s L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2093 | 0.0068 0.1035 0.0023 0.0645 0.0044 0.0004 0.0273 beta 0.7907 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF py L B2uF py L B2uF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0004 0.1758 0.0038 0.2604 0.0095 0.0016 0.0132 0.0001 Gross | L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0039 0.0369 0.0352 0.2210 0.0002 0.0156 0.0023 0.0104 * Electronic eigenvalue no. 41: -0.346774392E-01 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF pz L B2uU fxxy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5090 | 0.1170 0.1170 0.0057 0.0057 0.0000 0.0000 0.0000 beta 0.4910 | 0.0000 0.0000 0.0000 0.0000 0.1170 0.1170 0.0057 Gross | L B2uF py L B3uU fxyy L B3uU fxzz L B3uF px L B3uF px L Au U fxyz -------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.2634 beta | 0.0057 0.1170 0.1170 0.0057 0.0057 0.0000 * Electronic eigenvalue no. 42: -0.840215946E-02 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF s L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3192 | 0.0085 0.1925 -0.0005 0.0832 0.0073 0.0004 0.0274 beta 0.6808 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dxx L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0179 0.1443 0.1756 0.0639 0.0052 0.0009 0.0579 Gross | L B2uF dxx L B2uF dzz L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0002 0.0001 0.0021 0.0017 0.0171 0.0340 0.1465 0.0056 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0016 0.0058 * Electronic eigenvalue no. 43: -0.840215674E-02 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF s L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3475 | 0.0103 0.0010 0.1941 0.1007 0.0073 0.0005 0.0332 beta 0.6525 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF py L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0008 0.0492 0.0083 0.1297 0.0022 0.0027 0.0052 Gross | L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF dyy L B3uF dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0170 0.1668 0.1596 0.0471 0.0009 0.0550 0.0002 0.0001 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0058 0.0015 * Electronic eigenvalue no. 44: 0.244509687E-02 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0081 0.0854 0.0854 0.1171 0.0037 0.0037 0.0007 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0081 0.0854 0.1172 0.0854 0.0037 0.0007 0.0288 Gross | L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0037 0.0081 0.1171 0.0854 0.0854 0.0007 0.0288 0.0037 Gross | L B3uF px ----------------------- alpha | 0.0000 beta | 0.0037 * Electronic eigenvalue no. 45: 0.643914918E-01 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.3310 0.0030 0.0030 -0.0021 -0.0002 -0.0002 0.0048 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.3310 0.0030 -0.0021 0.0030 -0.0002 0.0048 -0.0061 Gross | L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0002 0.3310 -0.0021 0.0030 0.0030 0.0048 -0.0061 -0.0002 Gross | L B3uF px ----------------------- alpha | 0.0000 beta | -0.0002 * Electronic eigenvalue no. 46: 0.651690028E-01 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF s L B1uF pz L B2uU py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.0307 | 0.0303 0.0005 0.0002 -0.0002 0.0004 -0.0005 0.0000 beta 0.9693 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5999 Gross | L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s L B2uF py L B2uF py L B3uU px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0057 -0.0037 0.0061 -0.0002 0.0081 -0.0101 -0.0002 0.3605 Gross | L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF px L B3uF px ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0022 0.0032 0.0039 0.0049 -0.0061 -0.0001 -0.0002 * Electronic eigenvalue no. 47: 0.651690032E-01 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6360 | 0.6301 0.0060 0.0063 -0.0039 -0.0003 -0.0003 0.0085 beta 0.3640 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF s L B2uF py L B3uU px -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0606 0.0009 -0.0004 0.0004 0.0008 -0.0010 0.3000 Gross | L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF px L B3uF px ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0019 0.0033 0.0026 0.0040 -0.0050 -0.0001 -0.0001 * Electronic eigenvalue no. 48: 0.2200067588059 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Au U fxyz L Au F dyz L Au F dxz L Au F dxy ----------------------------------------------------------------------------------- alpha 0.9999 | 0.9994 0.0002 0.0002 0.0002 beta 0.0001 | 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 49: 0.2373635214791 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2919 | 0.1423 0.0693 0.0733 0.0516 -0.0059 -0.0062 -0.0112 beta 0.7081 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.3122 0.1556 0.1133 0.1572 -0.0131 -0.0247 -0.0469 Gross | L B2uF dyy L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0002 -0.0133 0.0330 0.0120 0.0178 0.0153 -0.0026 -0.0049 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | -0.0015 -0.0013 * Electronic eigenvalue no. 50: 0.2373635216259 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3748 | 0.1827 0.0935 0.0895 0.0663 -0.0079 -0.0076 -0.0144 beta 0.6252 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0274 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0128 0.0072 0.0046 0.0056 -0.0006 -0.0010 Gross | L B2uF py L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0019 -0.0005 0.2920 0.1059 0.1450 0.1475 -0.0231 -0.0438 Gross | L B3uF dxx L B3uF px L B3uF px ----------------------------------------------------- alpha | 0.0000 0.0000 0.0000 beta | 0.0002 -0.0122 -0.0124 * Electronic eigenvalue no. 51: 0.2378080925887 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.1704 0.0792 0.0792 0.0570 -0.0070 -0.0070 -0.0145 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.1704 0.0792 0.0570 0.0792 -0.0070 -0.0145 -0.0240 Gross | L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0070 0.1704 0.0570 0.0792 0.0792 -0.0145 -0.0240 -0.0070 Gross | L B3uF px ----------------------- alpha | 0.0000 beta | -0.0070 * Electronic eigenvalue no. 52: 0.2473474948954 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF pz L B2uU fxxy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3334 | 0.1716 0.1716 -0.0050 -0.0050 0.0000 0.0000 0.0000 beta 0.6666 | 0.0000 0.0000 0.0000 0.0000 0.1716 0.1716 -0.0050 Gross | L B2uF py L B3uU fxyy L B3uU fxzz L B3uF px L B3uF px ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0050 0.1716 0.1716 -0.0050 -0.0050 * Electronic eigenvalue no. 53: 0.2473502373785 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF pz L B2uU fxxy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6042 | 0.3122 0.3099 -0.0091 -0.0089 0.0000 0.0000 0.0000 beta 0.3958 | 0.0000 0.0000 0.0000 0.0000 0.0145 0.0161 -0.0004 Gross | L B2uF py L B3uU fxyy L B3uU fxzz L B3uF px L B3uF px ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0005 0.1865 0.1904 -0.0053 -0.0056 * Electronic eigenvalue no. 54: 0.2473502374931 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF pz L B2uU fxxy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.0625 | 0.0310 0.0333 -0.0009 -0.0010 0.0000 0.0000 0.0000 beta 0.9375 | 0.0000 0.0000 0.0000 0.0000 0.3287 0.3271 -0.0095 Gross | L B2uF py L B3uU fxyy L B3uU fxzz L B3uF px L B3uF px ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0095 0.1567 0.1528 -0.0046 -0.0044 * Electronic eigenvalue no. 55: 0.3028650947485 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.2542 0.0280 0.0280 0.0762 -0.0060 -0.0060 -0.0426 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0014 -0.0001 -0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.2542 0.0280 0.0762 0.0280 Gross | L B2uF py L B2uF s L B2uF py L B2uF dxx L B2uF dyy L B2uF dzz L B2uF py L B3uU px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0060 -0.0426 0.0014 -0.0001 0.0003 -0.0001 -0.0060 0.2542 Gross | L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0762 0.0280 0.0280 -0.0426 0.0014 0.0003 -0.0001 -0.0001 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | -0.0060 -0.0060 * Electronic eigenvalue no. 56: 0.3130030334099 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.0701 | 0.0563 0.0045 0.0048 0.0163 -0.0013 -0.0014 -0.0098 beta 0.9299 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF dxy L B2uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.5160 0.0428 0.1496 0.0426 -0.0125 0.0001 -0.0894 Gross | L B2uF py L B2uF dxx L B2uF dyy L B2uF dzz L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0050 -0.0003 0.0007 -0.0003 -0.0125 0.2314 0.0671 0.0194 Gross | L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0189 -0.0401 0.0022 0.0003 -0.0001 -0.0001 -0.0057 -0.0055 * Electronic eigenvalue no. 57: 0.3130030341720 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5966 | 0.4795 0.0399 0.0395 0.1390 -0.0116 -0.0116 -0.0831 beta 0.4034 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0046 -0.0003 -0.0002 0.0007 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0198 0.0015 0.0057 0.0018 Gross | L B2uF py L B2uF s L B2uF py L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0005 -0.0034 0.0002 -0.0005 0.3044 0.0883 0.0249 0.0255 Gross | L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF px ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0527 0.0029 0.0004 -0.0002 -0.0002 -0.0073 -0.0074 * Electronic eigenvalue no. 58: 0.5005388545669 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Au U fxyz L Au F dyz L Au F dxz L Au F dxy ----------------------------------------------------------------------------------- alpha 0.9998 | 0.9966 0.0010 0.0010 0.0010 beta 0.0002 | 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 59: 0.5940256583012 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3335 | 0.2166 0.2166 -0.0506 0.0001 -0.0506 0.0001 0.0005 beta 0.6665 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B2uU fxxy L B2uU fyzz L B2uF py L B2uF dxy L B2uF dxx L B2uF dzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.2166 0.2166 -0.0506 0.0001 0.0005 0.0005 -0.0506 Gross | L B2uF dyz L B3uU fxyy L B3uU fxzz L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0001 0.2166 0.2166 0.0005 0.0005 -0.0506 0.0001 -0.0506 Gross | L B3uF dxz L Au U fxyz -------------------------------------- alpha | 0.0000 0.0002 beta | 0.0001 0.0000 * Electronic eigenvalue no. 60: 0.5944847089026 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6599 | 0.4279 0.4299 -0.1000 0.0003 -0.1004 0.0003 0.0010 beta 0.3401 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B2uU fxxy L B2uU fyzz L B2uF py L B2uF py L B2uF dxx L B2uF dzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0777 0.0699 -0.0179 0.0002 0.0002 0.0002 -0.0165 Gross | L B3uU fxyy L B3uU fxzz L B3uF px L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.1520 0.1421 0.0001 0.0003 0.0003 -0.0352 0.0001 -0.0334 * Electronic eigenvalue no. 61: 0.5944847094366 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF pz L B1uF pz L B2uU fxxy L B2uU fyzz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.0067 | 0.0053 0.0033 -0.0012 -0.0008 0.0002 0.0000 0.0000 beta 0.9933 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.3554 0.3633 Gross | L B2uF py L B2uF dxy L B2uF dxx L B2uF dzz L B2uF py L B2uF dyz L B3uU fxyy L B3uU fxzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0832 0.0002 0.0008 0.0008 -0.0847 0.0002 0.2812 0.2910 Gross | L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0006 0.0007 -0.0659 0.0002 -0.0677 0.0002 * Electronic eigenvalue no. 62: 0.6346370330419 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | -0.0245 0.1336 0.1336 0.0566 -0.0222 0.0002 -0.0222 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0002 -0.0788 0.1567 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 -0.0245 0.1336 0.0566 0.1336 -0.0222 Gross | L B2uF dxy L B2uF s L B2uF py L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0002 -0.0788 0.1567 -0.0222 0.0002 -0.0245 0.0566 0.1336 Gross | L B3uU fxzz L B3uF s L B3uF px L B3uF px L B3uF dxy L B3uF px L B3uF dxz ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.1336 -0.0788 0.1567 -0.0222 0.0002 -0.0222 0.0002 * Electronic eigenvalue no. 63: 0.6470114871324 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1573 | -0.0147 0.0757 0.0655 0.0295 -0.0137 -0.0113 -0.0424 beta 0.8427 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF dxy L B2uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0685 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 -0.0624 0.2987 0.1249 0.2991 -0.0528 0.0003 -0.1799 Gross | L B2uF py L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.2908 -0.0529 0.0003 -0.0165 0.0331 0.0739 0.0846 -0.0476 Gross | L B3uF px L B3uF px L B3uF px ----------------------------------------------------- alpha | 0.0000 0.0000 0.0000 beta | 0.0770 -0.0128 -0.0153 * Electronic eigenvalue no. 64: 0.6470114882557 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5094 | -0.0477 0.2235 0.2337 0.0955 -0.0392 0.0003 -0.0417 beta 0.4906 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B2uU fxxy L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0003 -0.1376 0.2223 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0005 -0.0459 0.0919 0.2253 0.2146 Gross | L B3uF s L B3uF px L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.1324 0.2139 -0.0402 0.0003 -0.0376 0.0003 * Electronic eigenvalue no. 65: 0.8244003515945 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | -0.0127 0.1022 0.1022 0.0713 -0.0164 0.0002 -0.0164 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0002 -0.0363 0.1387 0.0005 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 -0.0127 0.1022 0.0713 0.1022 Gross | L B2uF py L B2uF dxy L B2uF s L B2uF py L B2uF dyy L B2uF py L B2uF dyz L B3uU px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0164 0.0002 -0.0363 0.1387 0.0005 -0.0164 0.0002 -0.0127 Gross | L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF px L B3uF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0713 0.1022 0.1022 -0.0363 0.1387 0.0005 -0.0164 0.0002 Gross | L B3uF px L B3uF dxz -------------------------------------- alpha | 0.0000 0.0000 beta | -0.0164 0.0002 * Electronic eigenvalue no. 66: 0.8379932092491 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.0985 | -0.0056 0.0234 0.0264 0.0183 -0.0036 -0.0039 -0.0078 beta 0.9015 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0508 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 -0.0372 0.1663 0.1218 0.1652 -0.0250 0.0003 Gross | L B2uF s L B2uF py L B2uF dxx L B2uF dyy L B2uF dzz L B2uF py L B2uF dyz L B3uU px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0520 0.3387 0.0002 0.0017 0.0002 -0.0249 0.0003 -0.0140 Gross | L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF px L B3uF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0457 0.0643 0.0601 -0.0195 0.1271 0.0006 -0.0096 0.0001 Gross | L B3uF px L B3uF dxz -------------------------------------- alpha | 0.0000 0.0000 beta | -0.0091 0.0001 * Electronic eigenvalue no. 67: 0.8379932102684 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5682 | -0.0322 0.1452 0.1421 0.1056 -0.0218 0.0003 -0.0215 beta 0.4318 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0003 -0.0451 0.2936 0.0002 0.0002 0.0015 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0023 Gross | L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s L B2uF py L B2uF py L B3uU px L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0021 0.0034 -0.0004 -0.0009 0.0057 -0.0005 -0.0239 0.0782 Gross | L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.1043 0.1084 -0.0334 0.2173 0.0011 0.0001 0.0001 -0.0158 Gross | L B3uF dxy L B3uF px L B3uF dxz ----------------------------------------------------- alpha | 0.0000 0.0000 0.0000 beta | 0.0002 -0.0162 0.0002 * Electronic eigenvalue no. 68: 0.9877888786076 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3334 | -0.0200 -0.0200 0.1853 0.0011 0.1853 0.0011 0.0003 beta 0.6666 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B2uU fxxy L B2uU fyzz L B2uF py L B2uF dxy L B2uF dxx L B2uF dzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 -0.0200 -0.0200 0.1853 0.0011 0.0003 0.0003 0.1853 Gross | L B2uF dyz L B3uU fxyy L B3uU fxzz L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0011 -0.0200 -0.0200 0.0003 0.0003 0.1853 0.0011 0.1853 Gross | L B3uF dxz L Au U fxyz -------------------------------------- alpha | 0.0000 0.0001 beta | 0.0011 0.0000 * Electronic eigenvalue no. 69: 0.9878368532110 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5528 | -0.0351 -0.0344 0.3100 0.0018 0.3078 0.0018 0.0004 beta 0.4472 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B2uU fxxy L B2uU fyzz L B2uF py L B2uF py L B3uU fxyy L B3uU fxzz L B3uF dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 -0.0003 -0.0005 0.0033 0.0038 -0.0273 -0.0282 0.0003 Gross | L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0003 0.2450 0.0014 0.2477 0.0014 * Electronic eigenvalue no. 70: 0.9878368542285 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1139 | -0.0068 -0.0075 0.0626 0.0004 0.0647 0.0004 0.0000 beta 0.8861 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0416 Gross | L B2uU fyzz L B2uF py L B2uF dxy L B2uF dxx L B2uF dzz L B2uF py L B2uF dyz L B3uU fxyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0414 0.3693 0.0022 0.0005 0.0005 0.3687 0.0022 -0.0147 Gross | L B3uU fxzz L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0137 0.0002 0.0002 0.1275 0.0007 0.1248 0.0007 * Electronic eigenvalue no. 71: 1.0081997652576 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | -0.0251 -0.0469 -0.0469 0.0142 0.2214 0.0006 0.2214 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0006 -0.0096 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 -0.0251 -0.0469 0.0142 -0.0469 0.2214 Gross | L B2uF dxy L B2uF s L B2uF py L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0006 -0.0096 0.0037 0.2214 0.0006 -0.0251 0.0142 -0.0469 Gross | L B3uU fxzz L B3uF s L B3uF px L B3uF px L B3uF dxy L B3uF px L B3uF dxz ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0469 -0.0096 0.0037 0.2214 0.0006 0.2214 0.0006 * Electronic eigenvalue no. 72: 1.0105091361810 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5528 | -0.0444 -0.0850 -0.0849 0.0270 0.3680 0.0011 0.3669 beta 0.4472 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0011 -0.0137 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 -0.0005 -0.0010 0.0003 -0.0010 0.0041 Gross | L B2uF s L B2uF py L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0002 0.0002 0.0044 -0.0354 0.0215 -0.0677 -0.0678 -0.0109 Gross | L B3uF px L B3uF px L B3uF dxy L B3uF px L B3uF dxz ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0133 0.2923 0.0008 0.2938 0.0009 * Electronic eigenvalue no. 73: 1.0105091370120 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1139 | -0.0091 -0.0174 -0.0176 0.0056 0.0751 0.0002 0.0763 beta 0.8861 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0002 -0.0028 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 -0.0530 -0.1015 0.0323 -0.1015 0.4391 Gross | L B2uF dxy L B2uF s L B2uF py L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0013 -0.0164 0.0199 0.4388 0.0013 -0.0181 0.0110 -0.0348 Gross | L B3uU fxzz L B3uF s L B3uF px L B3uF px L B3uF dxy L B3uF px L B3uF dxz ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0346 -0.0056 0.0068 0.1508 0.0004 0.1494 0.0004 * Electronic eigenvalue no. 74: 1.1205562044197 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.1627 0.0332 0.0332 -0.0306 0.0003 0.0009 0.0003 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0009 0.0409 0.0886 0.0008 0.0008 0.0014 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1627 0.0332 Gross | L B2uU fyyy L B2uU fyzz L B2uF py L B2uF dxy L B2uF s L B2uF py L B2uF dxx L B2uF dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0306 0.0332 0.0003 0.0009 0.0409 0.0886 0.0008 0.0014 Gross | L B2uF dzz L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0008 0.0003 0.0009 0.1627 -0.0306 0.0332 0.0332 0.0409 Gross | L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0886 0.0014 0.0008 0.0008 0.0003 0.0009 0.0003 0.0009 * Electronic eigenvalue no. 75: 1.1427529577280 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5148 | 0.0874 0.0874 0.0330 0.0009 0.0330 0.0009 0.0000 beta 0.4852 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0874 Gross | L B2uU fyzz L B2uF py L B2uF dxy L B2uF py L B2uF dyz L B3uU fxyy L B3uU fxzz L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0874 0.0330 0.0009 0.0330 0.0009 0.0874 0.0874 0.0330 Gross | L B3uF dxy L B3uF px L B3uF dxz L Au U fxyz -------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.2721 beta | 0.0009 0.0330 0.0009 0.0000 * Electronic eigenvalue no. 76: 1.1479635869217 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3931 | 0.0001 0.1341 0.1534 0.0498 0.0013 0.0524 0.0015 beta 0.6069 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU py L B2uU fxxy L B2uU fyzz L B2uF py L B2uF py L B2uF py L B2uF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0003 0.0041 0.0107 0.0021 0.0006 0.0030 0.0001 Gross | L B3uU fxyy L B3uU fxzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.2208 0.2081 0.0772 0.0022 0.0754 0.0020 * Electronic eigenvalue no. 77: 1.1479635877675 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2736 | 0.0002 0.1096 0.0903 0.0368 0.0011 0.0342 0.0009 beta 0.7264 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU fxxy L B2uU fyzz L B2uF py L B2uF dxy L B2uF py L B2uF dyz L B3uU px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.2396 0.2331 0.0846 0.0024 0.0837 0.0023 0.0003 Gross | L B3uU fxyy L B3uU fxzz L B3uF px L B3uF px L B3uF dxy L B3uF px L B3uF dxz ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0229 0.0356 0.0006 0.0095 0.0002 0.0112 0.0004 * Electronic eigenvalue no. 78: 1.1537013371507 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8185 | 0.0337 0.0337 0.0113 0.0003 0.0113 0.0003 0.0000 beta 0.1815 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0337 Gross | L B2uU fyzz L B2uF py L B2uF dxy L B2uF py L B2uF dyz L B3uU fxyy L B3uU fxzz L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0337 0.0113 0.0003 0.0113 0.0003 0.0337 0.0337 0.0113 Gross | L B3uF dxy L B3uF px L B3uF dxz L Au U fxyz L Au F dyz L Au F dxz L Au F dxy ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.7273 0.0001 0.0001 0.0001 beta | 0.0003 0.0113 0.0003 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 79: 1.2055340632378 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1287 | 0.0320 0.0384 0.0203 -0.0084 0.0015 0.0006 0.0003 beta 0.8713 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B1uF dxx L B1uF dyy L B2uU py L B2uU fxxy L B2uU fyyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0004 0.0177 0.0257 0.0001 0.0001 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.1660 0.1479 -0.0435 Gross | L B2uU fyzz L B2uF py L B2uF dxy L B2uF s L B2uF py L B2uF dxx L B2uF dyy L B2uF dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.1512 0.0038 0.0025 0.0922 0.1333 0.0006 0.0005 0.0006 Gross | L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0040 0.0026 0.0523 -0.0137 0.0369 0.0582 0.0290 0.0420 Gross | L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0002 0.0002 0.0002 0.0006 0.0007 0.0020 0.0009 * Electronic eigenvalue no. 80: 1.2055340645207 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5380 | 0.1349 0.1126 0.1307 -0.0354 0.0026 0.0020 0.0038 beta 0.4620 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0022 0.0749 0.1083 0.0005 0.0005 0.0004 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0031 Gross | L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0002 -0.0002 0.0002 0.0005 0.0007 0.1146 -0.0300 0.1140 Gross | L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0927 0.0636 0.0920 0.0003 0.0004 0.0004 0.0035 0.0019 Gross | L B3uF px L B3uF dxz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0021 0.0016 * Electronic eigenvalue no. 81: 1.5344956674937 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0868 0.0177 0.0177 0.1406 0.0068 0.0009 0.0068 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0009 0.0522 -0.0007 0.0009 0.0009 0.0018 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0868 0.0177 Gross | L B2uU fyyy L B2uU fyzz L B2uF py L B2uF dxy L B2uF s L B2uF py L B2uF dxx L B2uF dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.1406 0.0177 0.0068 0.0009 0.0522 -0.0007 0.0009 0.0018 Gross | L B2uF dzz L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0009 0.0068 0.0009 0.0868 0.1406 0.0177 0.0177 0.0522 Gross | L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0007 0.0018 0.0009 0.0009 0.0068 0.0009 0.0068 0.0009 * Electronic eigenvalue no. 82: 1.6118953860952 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2070 | 0.0107 0.0005 0.0171 0.0034 0.0003 0.0032 0.0003 beta 0.7930 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF s L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.1680 0.0022 0.0004 0.0004 0.0005 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0342 0.0009 0.0549 Gross | L B2uU fyzz L B2uF py L B2uF dxy L B2uF s L B2uF py L B2uF dxx L B2uF dyy L B2uF dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0008 0.0107 0.0010 0.5387 0.0069 0.0012 0.0014 0.0012 Gross | L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxzz L B3uF s L B3uF px L B3uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0107 0.0010 0.0067 0.0107 0.0004 0.1050 0.0014 0.0003 Gross | L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0002 0.0002 0.0020 0.0002 0.0022 0.0002 * Electronic eigenvalue no. 83: 1.6118953867495 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4597 | 0.0237 0.0004 0.0008 0.0381 0.0073 0.0007 0.0075 beta 0.5403 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fyyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0007 0.3731 0.0048 0.0008 0.0009 0.0010 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 Gross | L B2uF s L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0025 0.0277 0.0445 0.0009 0.0005 0.4361 0.0056 0.0012 Gross | L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0010 0.0010 0.0087 0.0008 0.0086 0.0008 * Electronic eigenvalue no. 84: 1.7617248702912 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0111 0.0055 0.0055 -0.1020 0.0001 0.0001 0.4340 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0254 0.0004 0.0004 0.0034 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0111 0.0055 -0.1020 0.0055 Gross | L B2uF py L B2uF s L B2uF py L B2uF dxx L B2uF dyy L B2uF dzz L B2uF py L B3uU px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0001 0.4340 -0.0254 0.0004 0.0034 0.0004 0.0001 0.0111 Gross | L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.1020 0.0055 0.0055 0.4340 -0.0254 0.0034 0.0004 0.0004 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0001 0.0001 * Electronic eigenvalue no. 85: 1.8620465764014 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6498 | 0.3237 -0.0107 -0.0108 -0.0191 -0.0006 -0.0006 0.4166 beta 0.3502 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0687 0.0030 0.0030 0.0141 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0420 -0.0014 -0.0025 -0.0014 Gross | L B2uF s L B2uF py L B2uF dxx L B2uF dyy L B2uF dzz L B3uU px L B3uU fxxx L B3uU fxyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0541 -0.0089 0.0004 0.0018 0.0004 0.1325 -0.0078 -0.0044 Gross | L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0043 0.1705 -0.0281 0.0058 0.0012 0.0012 -0.0003 -0.0002 * Electronic eigenvalue no. 86: 1.8620465773640 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF s L B1uF pz L B1uF dzz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.0169 | 0.0084 -0.0003 -0.0003 -0.0005 0.0108 -0.0018 0.0004 beta 0.9831 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s L B2uF py L B2uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.2901 -0.0096 -0.0172 -0.0097 -0.0005 0.3733 -0.0615 0.0027 Gross | L B2uF dyy L B2uF dzz L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0126 0.0027 -0.0005 0.1996 -0.0118 -0.0066 -0.0067 0.2569 Gross | L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF px -------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0423 0.0087 0.0018 0.0018 -0.0003 -0.0004 * Electronic eigenvalue no. 87: 3.1959087185450 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1048 | 0.0013 0.0579 0.0118 0.0024 0.0004 0.0162 0.0061 beta 0.8952 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF s L B1uF pz L B1uF dxx L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0005 0.0090 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0113 0.1404 0.1010 0.1081 0.0705 Gross | L B2uF dxy L B2uF s L B2uF py L B2uF dyy L B2uF py L B2uF dyz L B3uU px L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0227 -0.0041 0.0773 -0.0004 0.0629 0.0196 0.0049 0.0438 Gross | L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF dzz L B3uF px L B3uF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.1082 0.0180 -0.0018 0.0335 -0.0002 0.0001 0.0406 0.0141 Gross | L B3uF px L B3uF dxz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0192 0.0053 * Electronic eigenvalue no. 88: 3.1959087208518 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5619 | 0.0104 0.1442 0.0863 0.0926 0.0682 0.0223 0.0544 beta 0.4381 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0166 -0.0038 0.0709 -0.0003 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0004 0.0038 0.0034 0.0361 Gross | L B2uF s L B2uF py L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0001 0.0026 0.0077 0.0032 0.0068 0.0606 0.0360 0.1262 Gross | L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0025 0.0464 -0.0002 0.0001 0.0300 0.0086 0.0514 0.0175 * Electronic eigenvalue no. 89: 3.2051490917231 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0041 0.0702 0.0702 0.0428 0.0373 0.0119 0.0373 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0119 -0.0019 0.0492 0.0001 0.0001 0.0002 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 0.0702 Gross | L B2uU fyyy L B2uU fyzz L B2uF py L B2uF dxy L B2uF s L B2uF py L B2uF dxx L B2uF dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0428 0.0702 0.0373 0.0119 -0.0019 0.0492 0.0001 0.0002 Gross | L B2uF dzz L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0001 0.0373 0.0119 0.0041 0.0428 0.0702 0.0702 -0.0019 Gross | L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0492 0.0002 0.0001 0.0001 0.0373 0.0119 0.0373 0.0119 * Electronic eigenvalue no. 90: 3.2438764359324 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4077 | 0.1238 0.1238 0.0162 0.0075 0.0162 0.0075 0.0005 beta 0.5923 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B2uU fxxy L B2uU fyzz L B2uF py L B2uF dxy L B2uF dxx L B2uF dzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.1238 0.1238 0.0162 0.0075 0.0005 0.0005 0.0162 Gross | L B2uF dyz L B3uU fxyy L B3uU fxzz L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0075 0.1238 0.1238 0.0005 0.0005 0.0162 0.0075 0.0162 Gross | L B3uF dxz L Au U fxyz L Au F dyz L Au F dxz L Au F dxy ----------------------------------------------------------------------------------- alpha | 0.0000 0.1092 0.0008 0.0008 0.0008 beta | 0.0075 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 91: 3.2624151589880 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5825 | 0.2598 0.2168 0.0004 0.0445 0.0175 0.0282 0.0126 beta 0.4175 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B1uF dxx L B1uF dyy L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0005 0.0010 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0005 0.0020 0.0045 0.0395 0.0008 Gross | L B2uF s L B2uF py L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0002 0.0060 0.0149 0.0043 0.0003 0.0023 0.0968 0.1772 Gross | L B3uF px L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0031 0.0007 0.0005 0.0079 0.0044 0.0383 0.0136 * Electronic eigenvalue no. 92: 3.2624151601991 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.0842 | 0.0005 0.0042 0.0472 0.0044 0.0004 0.0166 0.0049 beta 0.9158 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF s L B1uF pz L B1uF dxx L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | -0.0002 0.0059 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.2620 0.0003 0.2246 0.0441 0.0175 Gross | L B2uF py L B2uF dxx L B2uF dzz L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0004 0.0011 0.0011 0.0299 0.0132 0.0003 0.0025 0.1673 Gross | L B3uU fxzz L B3uF px L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0868 0.0033 0.0005 0.0006 0.0370 0.0130 0.0066 0.0038 * Electronic eigenvalue no. 93: 3.3072597439851 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.9250 | 0.0145 0.0145 0.0032 0.0010 0.0032 0.0010 0.0000 beta 0.0750 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0145 Gross | L B2uU fyzz L B2uF py L B2uF dxy L B2uF py L B2uF dyz L B3uU fxyy L B3uU fxzz L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0145 0.0032 0.0010 0.0032 0.0010 0.0145 0.0145 0.0032 Gross | L B3uF dxy L B3uF px L B3uF dxz L Au U fxyz L Au F dyz L Au F dxz L Au F dxy ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.8651 0.0075 0.0075 0.0075 beta | 0.0010 0.0032 0.0010 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 94: 3.5304730455278 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5530 | 0.0281 0.0350 0.2154 0.0065 0.2594 0.0080 0.0002 beta 0.4470 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B2uU fxxy L B2uU fyyy L B2uF py L B2uF dxy L B2uF s L B2uF py L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0021 0.0006 0.0131 0.0004 0.0001 0.0003 0.0002 Gross | L B3uU fxyy L B3uU fxzz L B3uF px L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0290 0.0201 0.0001 0.0002 0.0001 0.2131 0.0066 0.1560 Gross | L B3uF dxz ----------------------- alpha | 0.0000 beta | 0.0046 * Electronic eigenvalue no. 95: 3.5304730486493 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1137 | 0.0100 0.0031 0.0005 0.0703 0.0022 0.0262 0.0007 beta 0.8863 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU fxxy L B2uU fyzz L B2uF py L B2uF dxy L B2uF dxx L B2uF dzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0361 0.0381 0.2726 0.0083 0.0002 0.0002 0.2857 Gross | L B2uF dyz L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF px L B3uF dzz L B3uF px L B3uF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0087 0.0004 0.0091 0.0180 0.0002 0.0001 0.0726 0.0021 Gross | L B3uF px L B3uF dxz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.1297 0.0041 * Electronic eigenvalue no. 96: 3.5311964698566 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3339 | 0.0184 0.0184 0.1437 0.0043 0.1437 0.0043 0.0001 beta 0.6661 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B2uU fxxy L B2uU fyzz L B2uF py L B2uF dxy L B2uF dxx L B2uF dzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0184 0.0184 0.1437 0.0043 0.0001 0.0001 0.1437 Gross | L B2uF dyz L B3uU fxyy L B3uU fxzz L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0043 0.0184 0.0184 0.0001 0.0001 0.1437 0.0043 0.1437 Gross | L B3uF dxz L Au U fxyz -------------------------------------- alpha | 0.0000 0.0008 beta | 0.0043 0.0000 * Electronic eigenvalue no. 97: 3.5603306084630 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0048 0.0223 0.0223 0.0093 0.1237 0.0099 0.1237 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0099 0.0011 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0048 0.0223 0.0093 0.0223 0.1237 Gross | L B2uF dxy L B2uF s L B2uF py L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0099 0.0011 0.0063 0.1237 0.0099 0.0048 0.0093 0.0223 Gross | L B3uU fxzz L B3uF s L B3uF px L B3uF px L B3uF dxy L B3uF px L B3uF dxz ----------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0223 0.0011 0.0063 0.1237 0.0099 0.1237 0.0099 * Electronic eigenvalue no. 98: 3.5617823309859 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4879 | 0.0074 0.0271 0.0399 0.0252 0.1556 0.0120 0.2019 beta 0.5121 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B1uF dzz L B2uU fxxy L B2uU fyzz L B2uF py L B2uF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0159 0.0021 0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0010 0.0014 0.0022 0.0002 Gross | L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0036 0.0003 0.0077 0.0260 0.0407 0.0283 0.0022 0.0009 Gross | L B3uF dxx L B3uF px L B3uF dxy L B3uF px L B3uF dxz ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0001 0.2068 0.0163 0.1620 0.0125 * Electronic eigenvalue no. 99: 3.5617823330319 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1788 | 0.0026 0.0191 0.0062 0.0090 0.0884 0.0071 0.0422 beta 0.8212 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0032 0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0101 0.0451 0.0342 0.0447 0.2419 Gross | L B2uF dxy L B2uF s L B2uF py L B2uF dyy L B2uF py L B2uF dyz L B3uU px L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0189 0.0029 0.0011 -0.0002 0.2404 0.0188 0.0024 0.0081 Gross | L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0054 0.0178 0.0007 0.0003 0.0372 0.0028 0.0820 0.0066 * Electronic eigenvalue no.100: 3.6493160543482 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF dyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1350 | -0.0003 0.0044 0.0015 0.0037 0.0002 0.0015 0.0002 beta 0.8650 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF s L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0001 0.0989 0.0042 0.0043 0.0163 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0137 0.0184 Gross | L B2uU fyzz L B2uF py L B2uF dxy L B2uF s L B2uF py L B2uF dxx L B2uF dyy L B2uF dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0141 0.0033 0.0003 0.0006 0.4885 0.0210 0.0806 0.0210 Gross | L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0032 0.0003 -0.0005 0.0056 0.0027 0.0060 0.0002 0.1478 Gross | L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px -------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0244 0.0064 0.0063 0.0019 0.0002 0.0004 * Electronic eigenvalue no.101: 3.6493160582793 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5316 | -0.0013 0.0097 0.0126 0.0148 0.0033 0.0003 0.0020 beta 0.4684 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU fxxy L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0001 0.0005 0.3913 0.0168 0.0168 0.0646 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 Gross | L B2uF py L B2uF dyy L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0016 0.0003 0.0003 -0.0011 0.0129 0.0115 0.0082 0.0004 Gross | L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.3423 0.0565 0.0147 0.0147 0.0016 0.0001 0.0031 0.0003 * Electronic eigenvalue no.102: 3.6521700507696 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | -0.0006 0.0098 0.0098 0.0129 0.0004 0.0004 0.0008 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.2371 0.0108 0.0108 0.0412 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0098 0.0129 0.0098 Gross | L B2uF py L B2uF s L B2uF py L B2uF dxx L B2uF dyy L B2uF dzz L B2uF py L B3uU px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0004 0.0008 0.2371 0.0108 0.0412 0.0108 0.0004 -0.0006 Gross | L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0129 0.0098 0.0098 0.0008 0.2371 0.0412 0.0108 0.0108 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0004 0.0004 * Electronic eigenvalue no.103: 3.8723587030297 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Au F dyz L Au F dxz L Au F dxy -------------------------------------------------------------------- alpha 1.0000 | 0.1923 0.6654 0.1422 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.104: 3.8723587077544 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Au F dyz L Au F dxz L Au F dxy -------------------------------------------------------------------- alpha 1.0000 | 0.4743 0.0013 0.5244 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no.105: 3.9194393019442 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0011 0.0011 0.0005 0.0182 0.0005 0.0182 0.1467 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B2uU fxxy L B2uU fyzz L B2uF py L B2uF dxy L B2uF dxx L B2uF dzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.1467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0011 0.0011 0.0005 0.0182 0.1467 0.1467 0.0005 Gross | L B2uF dyz L B3uU fxyy L B3uU fxzz L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0182 0.0011 0.0011 0.1467 0.1467 0.0005 0.0182 0.0005 Gross | L B3uF dxz ----------------------- alpha | 0.0000 beta | 0.0182 * Electronic eigenvalue no.106: 3.9202077472788 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1337 | 0.0005 0.0004 0.0002 0.0075 0.0002 0.0069 0.0592 beta 0.8663 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B2uU fxxy L B2uU fyzz L B2uF py L B2uF dxy L B2uF dxx L B2uF dzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0022 0.0022 0.0011 0.0357 0.2931 0.2932 0.0011 Gross | L B2uF dyz L B3uU fxyy L B3uU fxzz L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0357 0.0007 0.0007 0.0888 0.0895 0.0003 0.0105 0.0003 Gross | L B3uF dxz ----------------------- alpha | 0.0000 beta | 0.0112 * Electronic eigenvalue no.107: 3.9202077510507 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5330 | 0.0018 0.0018 0.0009 0.0283 0.0009 0.0290 0.2349 beta 0.4670 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B2uF dxy L B2uF dxx L B2uF dzz L B3uU fxyy L B3uU fxzz L B3uF dyy L B3uF dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.2355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0002 0.0011 0.0010 0.0016 0.0016 0.2053 0.2047 Gross | L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 beta | 0.0007 0.0253 0.0007 0.0246 * Electronic eigenvalue no.108: 3.9669883186486 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Au U fxyz L Au F dyz L Au F dxz L Au F dxy ----------------------------------------------------------------------------------- alpha 1.0000 | 0.0292 0.3236 0.3236 0.3236 beta 0.0000 | 0.0000 0.0000 0.0000 0.0000 * Electronic eigenvalue no.109: 4.1781992518481 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3808 | 0.0016 0.0188 0.0151 0.0223 0.0003 0.1632 0.0002 beta 0.6192 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.1200 0.0012 -0.0006 0.0039 0.0075 0.0272 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0018 Gross | L B2uU fyyy L B2uU fyzz L B2uF dxy L B2uF dyy L B2uF dzz L B2uF dyz L B3uU px L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0014 0.0005 0.0187 0.0017 0.0013 0.0025 0.0026 0.0348 Gross | L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0252 0.0275 0.0019 -0.0009 0.0424 0.0098 0.0076 0.0004 Gross | L B3uF dxy L B3uF px L B3uF dxz ----------------------------------------------------- alpha | 0.0000 0.0000 0.0000 beta | 0.2062 0.0004 0.2333 * Electronic eigenvalue no.110: 4.1781992520405 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2859 | 0.0012 0.0109 0.0145 0.0167 0.0002 0.0847 0.0002 beta 0.7141 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.1280 0.0009 -0.0004 0.0061 0.0025 0.0203 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.0278 Gross | L B2uU fyyy L B2uU fyzz L B2uF py L B2uF dxy L B2uF s L B2uF py L B2uF dxx L B2uF dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0376 0.0292 0.0005 0.2293 0.0020 -0.0010 0.0100 0.0458 Gross | L B2uF dzz L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0087 0.0005 0.2454 0.0003 0.0042 0.0044 0.0021 0.0002 Gross | L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF dxy L B3uF dxz -------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0001 0.0051 0.0002 0.0025 0.0418 0.0147 * Electronic eigenvalue no.111: 4.1813464050892 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0017 0.0148 0.0148 0.0251 0.0003 0.1187 0.0003 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.1187 0.0011 -0.0006 0.0056 0.0056 0.0272 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.0148 Gross | L B2uU fyyy L B2uU fyzz L B2uF py L B2uF dxy L B2uF s L B2uF py L B2uF dxx L B2uF dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0251 0.0148 0.0003 0.1187 0.0011 -0.0006 0.0056 0.0272 Gross | L B2uF dzz L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0056 0.0003 0.1187 0.0017 0.0251 0.0148 0.0148 0.0011 Gross | L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0006 0.0272 0.0056 0.0056 0.0003 0.1187 0.0003 0.1187 * Electronic eigenvalue no.112: 4.2046321299655 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3334 | 0.0150 0.0150 0.0003 0.1330 0.0003 0.1330 0.0184 beta 0.6666 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B2uU fxxy L B2uU fyzz L B2uF py L B2uF dxy L B2uF dxx L B2uF dzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0150 0.0150 0.0003 0.1330 0.0184 0.0184 0.0003 Gross | L B2uF dyz L B3uU fxyy L B3uU fxzz L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.1330 0.0150 0.0150 0.0184 0.0184 0.0003 0.1330 0.0003 Gross | L B3uF dxz ----------------------- alpha | 0.0000 beta | 0.1330 * Electronic eigenvalue no.113: 4.2047426175070 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF dxz L B1uF pz L B1uF dyz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5879 | 0.0288 0.0250 0.0006 0.2482 0.0005 0.2211 0.0310 beta 0.4121 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF dxy L B2uF dxx L B2uF dyy L B2uF dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0002 0.0003 0.0024 0.0027 0.0016 0.0002 0.0008 Gross | L B2uF dyz L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0179 0.0002 0.0147 0.0207 0.0220 0.0195 0.0003 0.1328 Gross | L B3uF px L B3uF dxz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0005 0.1751 * Electronic eigenvalue no.114: 4.2047426183934 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF dxz L B1uF pz L B1uF dyz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.0787 | 0.0018 0.0056 0.0003 0.0177 0.0001 0.0448 0.0048 beta 0.9213 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B1uF dzz L B2uU fxxy L B2uU fyzz L B2uF py L B2uF dxy L B2uF dxx L B2uF dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0033 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0304 0.0283 0.0007 0.2633 0.0342 0.0350 Gross | L B2uF py L B2uF dyz L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF dxx L B3uF dyy L B3uF dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0006 0.2480 0.0002 0.0159 0.0099 0.0001 0.0138 0.0163 Gross | L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 beta | 0.0004 0.1332 0.0002 0.0908 * Electronic eigenvalue no.115: 4.4868298679828 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0256 0.0034 0.0034 -0.0081 0.0015 0.0227 0.0015 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0227 0.0003 0.0574 0.0338 0.0338 0.1354 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.0034 Gross | L B2uU fyyy L B2uU fyzz L B2uF py L B2uF dxy L B2uF s L B2uF py L B2uF dxx L B2uF dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0081 0.0034 0.0015 0.0227 0.0003 0.0574 0.0338 0.1354 Gross | L B2uF dzz L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0338 0.0015 0.0227 0.0256 -0.0081 0.0034 0.0034 0.0003 Gross | L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0574 0.1354 0.0338 0.0338 0.0015 0.0227 0.0015 0.0227 * Electronic eigenvalue no.116: 4.5670419058467 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1177 | 0.0063 0.0006 0.0008 -0.0024 0.0006 0.0061 0.0007 beta 0.8823 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0067 0.0215 0.0127 0.0129 0.0511 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0356 0.0040 -0.0133 Gross | L B2uU fyzz L B2uF py L B2uF dxy L B2uF py L B2uF dxx L B2uF dyy L B2uF dzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0039 0.0035 0.0361 0.1209 0.0720 0.2871 0.0719 0.0035 Gross | L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF px L B3uF dxx L B3uF dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0360 0.0119 -0.0045 0.0014 0.0012 0.0404 0.0960 0.0242 Gross | L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0239 0.0012 0.0125 0.0011 0.0117 * Electronic eigenvalue no.117: 4.5670419085217 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5490 | 0.0295 0.0034 0.0032 -0.0111 0.0030 0.0303 0.0029 beta 0.4510 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fyyy L B2uF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0296 0.1003 0.0599 0.0596 0.2384 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0001 0.0002 Gross | L B2uF py L B2uF dxx L B2uF dyy L B2uF dzz L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0010 0.0006 0.0023 0.0006 0.0004 0.0240 -0.0090 0.0026 Gross | L B3uU fxzz L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0028 0.0815 0.1935 0.0483 0.0486 0.0023 0.0239 0.0024 Gross | L B3uF dxz ----------------------- alpha | 0.0000 beta | 0.0247 * Electronic eigenvalue no.118: 6.4929867150812 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF s L B1uF pz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.2816 -0.0081 -0.0081 0.0192 0.0294 0.0041 0.0062 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF s L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0062 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.2816 -0.0081 0.0192 -0.0081 0.0294 0.0041 Gross | L B2uF dxx L B2uF dyy L B2uF dzz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0062 0.0028 0.0062 0.2816 0.0192 -0.0081 -0.0081 0.0294 Gross | L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz -------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 beta | 0.0041 0.0028 0.0062 0.0062 * Electronic eigenvalue no.119: 6.5995687664778 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1485 | 0.0023 0.0006 0.0006 0.0016 0.0002 0.0002 0.0002 beta 0.8515 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0002 0.1425 0.0004 0.0004 -0.0007 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.0028 0.0073 Gross | L B2uU fyzz L B2uF py L B2uF dxy L B2uF s L B2uF dxx L B2uF dyy L B2uF dzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0028 0.0009 0.0007 0.6390 0.0018 -0.0032 0.0018 0.0009 Gross | L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF dxx L B3uF dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0007 0.0029 0.0020 0.0008 0.0008 0.1780 -0.0009 0.0005 Gross | L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0005 0.0002 0.0002 0.0002 0.0002 * Electronic eigenvalue no.120: 6.5995687715749 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5181 | 0.0081 0.0022 0.0022 0.0057 0.0007 0.0006 0.0007 beta 0.4819 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF dxx L B1uF dyy L B1uF dzz L B2uF s L B3uU px L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0006 0.4972 0.0014 0.0014 -0.0025 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0075 0.0053 Gross | L B3uU fxyy L B3uU fxzz L B3uF s L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0020 0.0020 0.4617 -0.0023 0.0013 0.0013 0.0006 0.0005 Gross | L B3uF px L B3uF dxz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0006 0.0005 * Electronic eigenvalue no.121: 6.6136910716837 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0365 -0.0036 -0.0036 0.0114 0.0007 0.0005 0.0007 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF s L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0005 0.2903 -0.0006 -0.0027 -0.0027 0.0062 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0365 -0.0036 Gross | L B2uU fyyy L B2uU fyzz L B2uF py L B2uF dxy L B2uF s L B2uF py L B2uF dxx L B2uF dyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0114 -0.0036 0.0007 0.0005 0.2903 -0.0006 -0.0027 0.0062 Gross | L B2uF dzz L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0027 0.0007 0.0005 0.0365 0.0114 -0.0036 -0.0036 0.2903 Gross | L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0006 0.0062 -0.0027 -0.0027 0.0007 0.0005 0.0007 0.0005 * Electronic eigenvalue no.122: 7.8146713587187 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5252 | 0.5129 -0.0118 -0.0119 0.0246 0.0003 0.0003 0.0006 beta 0.4748 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B3uU px L B3uU fxxx L B3uU fxyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0018 0.0012 0.0012 0.0061 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0013 0.4623 0.0222 -0.0108 Gross | L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0106 0.0005 0.0016 0.0055 0.0011 0.0011 0.0003 0.0003 * Electronic eigenvalue no.123: 7.8146713614689 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF s L B1uF pz L B1uF dxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1415 | 0.1382 -0.0033 -0.0031 0.0066 0.0001 0.0005 0.0003 beta 0.8585 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0003 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.6497 -0.0150 0.0311 -0.0150 0.0004 0.0007 Gross | L B2uF py L B2uF dxx L B2uF dyy L B2uF dzz L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0022 0.0015 0.0077 0.0015 0.0004 0.1887 0.0090 -0.0043 Gross | L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0044 0.0002 0.0006 0.0022 0.0004 0.0004 0.0001 0.0001 * Electronic eigenvalue no.124: 11.072128971644 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF pz L B2uU fxxy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6741 | 0.0813 0.0813 0.0001 0.0001 0.0000 0.0000 0.0000 beta 0.3259 | 0.0000 0.0000 0.0000 0.0000 0.0813 0.0813 0.0001 Gross | L B2uF py L B3uU fxyy L B3uU fxzz L B3uF px L B3uF px L Au U fxyz -------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.5110 beta | 0.0001 0.0813 0.0813 0.0001 0.0001 0.0000 * Electronic eigenvalue no.125: 11.108559159172 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3194 | 0.1593 0.1594 0.0003 0.0003 0.0000 0.0000 0.0000 beta 0.6806 | 0.0000 0.0000 0.0000 0.0000 0.0003 0.2215 0.1006 Gross | L B2uU fyzz L B2uF py L B2uF dxy L B2uF py L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0052 0.0018 0.0002 0.0099 0.0006 0.0003 0.1006 0.2217 Gross | L B3uU fxzz L B3uF px L B3uF px L B3uF dxy L B3uF px ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0052 0.0099 0.0018 0.0002 0.0006 * Electronic eigenvalue no.126: 11.108559160463 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3472 | 0.0004 0.0982 0.0980 0.1341 0.0015 0.0001 0.0015 beta 0.6528 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dyz L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0001 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0001 0.0359 0.0335 0.2522 0.0033 0.0011 Gross | L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF px L B3uF px L B3uF dxz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0001 0.0001 0.0336 0.0358 0.2523 0.0033 0.0011 0.0001 * Electronic eigenvalue no.127: 11.228056015063 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF pz L B2uU fxxy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6593 | 0.0850 0.0850 0.0002 0.0002 0.0000 0.0000 0.0000 beta 0.3407 | 0.0000 0.0000 0.0000 0.0000 0.0850 0.0850 0.0002 Gross | L B2uF py L B3uU fxyy L B3uU fxzz L B3uF px L B3uF px L Au U fxyz -------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.4889 beta | 0.0002 0.0850 0.0850 0.0002 0.0002 0.0000 * Electronic eigenvalue no.128: 11.255737669293 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3263 | 0.0003 0.2146 0.0031 0.0915 0.0026 0.0001 0.0010 beta 0.6737 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF dxy L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0003 0.2185 0.0895 0.0021 0.0026 0.0002 0.0128 Gross | L B2uF py L B3uU fxyy L B3uU fxzz L B3uF px L B3uF px ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0010 0.1755 0.1705 0.0004 0.0004 * Electronic eigenvalue no.129: 11.255737670972 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dyz L B1uF pz L B2uU py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3403 | 0.0468 0.2583 0.0291 0.0016 0.0001 0.0042 0.0000 beta 0.6597 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 Gross | L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF py L B2uF dyz L B3uU px L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0429 0.0312 0.2593 0.0045 0.0017 0.0001 0.0004 0.1207 Gross | L B3uU fxyy L B3uU fxzz L B3uF px L B3uF px L B3uF px ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0859 0.0909 0.0172 0.0022 0.0023 * Electronic eigenvalue no.130: 11.274637263309 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0003 0.0932 0.0932 0.1229 0.0024 0.0024 0.0189 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF py L B2uF py L B3uU px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0003 0.0932 0.1229 0.0932 0.0024 0.0189 0.0024 0.0003 Gross | L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF px L B3uF px L B3uF px -------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.1229 0.0932 0.0932 0.0189 0.0024 0.0024 * Electronic eigenvalue no.131: 11.815310716361 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF pz L B2uU fxxy L B2uU fyyy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3563 | 0.0008 0.0005 0.0423 0.3100 0.0025 0.0000 0.0000 beta 0.6437 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.0024 Gross | L B2uU fyzz L B2uF py L B2uF s L B2uF py L B2uF py L B3uU fxxx L B3uU fxyy L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0017 0.1469 0.0002 0.0110 0.1278 0.0007 0.0009 0.0030 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.3170 0.0301 * Electronic eigenvalue no.132: 11.815310722070 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3104 | 0.0018 0.0009 0.0019 0.2824 0.0146 0.0002 0.0085 beta 0.6896 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B2uF py L B2uF py L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.1778 0.1969 0.0017 0.0008 0.0017 0.0002 0.0080 0.0077 Gross | L B3uF px ----------------------- alpha | 0.0000 beta | 0.2946 * Electronic eigenvalue no.133: 11.819061651998 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0023 0.0023 0.0027 0.1606 0.1606 0.0003 0.0047 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s L B2uF py L B2uF py L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0023 0.0027 0.0023 0.1606 0.0003 0.0047 0.1606 0.0027 Gross | L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF px L B3uF px -------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0023 0.0023 0.0003 0.0047 0.1606 0.1606 * Electronic eigenvalue no.134: 11.824237466449 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3537 | 0.0008 0.0026 0.0022 0.0297 0.3115 0.0002 0.0066 beta 0.6463 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B2uU fxxy L B2uU fyzz L B2uF py L B2uF py L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0005 0.0005 0.1431 0.1475 0.0023 0.0026 0.0008 0.0002 Gross | L B3uF px L B3uF px L B3uF px ----------------------------------------------------- alpha | 0.0000 0.0000 0.0000 beta | 0.0067 0.3097 0.0323 * Electronic eigenvalue no.135: 11.824237471932 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fzzz L B1uF pz L B1uF pz L B1uF pz L B2uU fxxy L B2uU fyyy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3130 | 0.0018 0.0008 0.2949 0.0131 0.0023 0.0000 0.0000 beta 0.6870 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0030 Gross | L B2uU fyzz L B2uF py L B2uF s L B2uF py L B2uF py L B3uU fxxx L B3uU fxzz L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0021 0.1815 0.0003 0.0088 0.1771 0.0007 0.0018 0.0022 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0149 0.2923 * Electronic eigenvalue no.136: 11.824744345519 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uF pz L B1uF pz L B2uU fxxy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0002 0.0002 0.1665 0.1665 0.0000 0.0000 0.0000 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.1665 Gross | L B2uF py L B3uU fxyy L B3uU fxzz L B3uF px L B3uF px ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.1665 0.0002 0.0002 0.1665 0.1665 * Electronic eigenvalue no.137: 12.059412231453 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1372 | 0.0001 0.0024 0.0010 0.0021 0.0017 0.0038 0.1259 beta 0.8628 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF s L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0007 0.0078 0.0100 0.0080 0.0129 -0.0002 0.6112 Gross | L B2uF dxx L B2uF dyy L B2uF dzz L B2uF py L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0002 0.0009 0.0002 0.0126 0.0002 0.0030 0.0017 0.0032 Gross | L B3uF px L B3uF dxx L B3uF px L B3uF px -------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 beta | 0.1823 0.0003 0.0051 0.0027 * Electronic eigenvalue no.138: 12.059412238264 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5295 | 0.0005 0.0056 0.0070 0.0080 0.0112 0.0091 -0.0002 beta 0.4705 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU fxxy L B2uF py L B2uF py L B3uU px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.4870 0.0002 0.0002 0.0007 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0002 0.0017 0.0003 0.0005 Gross | L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0070 0.0064 0.0048 -0.0002 0.4306 0.0006 0.0001 0.0001 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0078 0.0102 * Electronic eigenvalue no.139: 12.059796620657 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF pz L B1uF s -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0003 0.0050 0.0050 0.0069 0.0037 0.0037 -0.0001 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross | L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.3082 0.0001 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 beta | 0.0000 0.0000 0.0000 0.0000 0.0003 0.0050 0.0069 0.0050 Gross | L B2uF py L B2uF s L B2uF py L B2uF dxx L B2uF dyy L B2uF dzz L B2uF py L B3uU px -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0037 -0.0001 0.3082 0.0001 0.0004 0.0001 0.0037 0.0003 Gross | L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0069 0.0050 0.0050 -0.0001 0.3082 0.0004 0.0001 0.0001 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0037 0.0037 * Electronic eigenvalue no.140: 26.290638753871 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU py L B2uU fxxy L B2uU fyyy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.3331 -0.0005 -0.0005 0.0010 0.0000 0.0000 0.0000 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.3331 -0.0005 0.0010 Gross | L B2uU fyzz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0005 0.3331 0.0010 -0.0005 -0.0005 * Electronic eigenvalue no.141: 28.389463838911 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fzzz L B1uF s L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1521 | 0.0002 0.0001 0.1517 0.0000 0.0000 0.0000 0.0000 beta 0.8479 | 0.0000 0.0000 0.0000 0.0009 0.0002 0.0006 0.0002 Gross | L B2uF s L B3uU px L B3uU fxxx L B3uF s -------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 beta | 0.6645 0.0003 0.0002 0.1808 * Electronic eigenvalue no.142: 28.389463846965 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF s L B2uF s L B3uU px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5144 | 0.0007 0.0002 0.0002 0.0004 0.5128 0.0000 0.0000 beta 0.4856 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0007 Gross | L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 beta | 0.0004 0.0002 0.0002 0.4837 * Electronic eigenvalue no.143: 28.389486374953 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF s L B2uU py L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3335 | 0.0005 0.0001 0.0001 0.0003 0.3324 0.0000 0.0000 beta 0.6665 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0001 Gross | L B2uU fyyy L B2uU fyzz L B2uF s L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0003 0.0001 0.3321 0.0005 0.0003 0.0001 0.0001 0.3324 * Electronic eigenvalue no.144: 31.419517757716 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU py L B3uU px L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5247 | 0.5242 0.0037 0.0033 -0.0065 0.0000 0.0000 0.0000 beta 0.4753 | 0.0000 0.0000 0.0000 0.0000 0.0013 0.4734 -0.0059 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0029 0.0034 * Electronic eigenvalue no.145: 31.419517759928 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU py L B2uU fxxy L B2uU fyyy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1419 | 0.1418 0.0007 0.0012 -0.0018 0.0000 0.0000 0.0000 beta 0.8581 | 0.0000 0.0000 0.0000 0.0000 0.6646 0.0044 -0.0083 Gross | L B2uU fyzz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0044 0.1925 -0.0024 0.0015 0.0010 * Electronic eigenvalue no.146: 34.291486596415 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B2uU fxxy L B2uU fyzz L B3uU fxyy L B3uU fxzz L Au U fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6346 | 0.0914 0.0914 0.0000 0.0000 0.0000 0.0000 0.4519 beta 0.3654 | 0.0000 0.0000 0.0914 0.0914 0.0914 0.0914 0.0000 * Electronic eigenvalue no.147: 34.333580942594 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3617 | 0.0003 0.2211 0.0145 0.1257 0.0000 0.0000 0.0000 beta 0.6383 | 0.0000 0.0000 0.0000 0.0000 0.1315 0.0003 0.1518 Gross | L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz -------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 beta | 0.0002 0.1145 0.0065 0.2334 * Electronic eigenvalue no.148: 34.333580943536 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3050 | 0.0318 0.2384 0.0346 0.0000 0.0000 0.0000 0.0000 beta 0.6950 | 0.0000 0.0000 0.0000 0.0003 0.1214 0.1601 0.1011 Gross | L B3uU fxxx L B3uU fxyy L B3uU fxzz ----------------------------------------------------- alpha | 0.0000 0.0000 0.0000 beta | 0.0458 0.2465 0.0196 * Electronic eigenvalue no.149: 34.684547471090 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B2uU fxxy L B2uU fyzz L B3uU fxyy L B3uU fxzz L Au U fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6988 | 0.0753 0.0753 0.0000 0.0000 0.0000 0.0000 0.5481 beta 0.3012 | 0.0000 0.0000 0.0753 0.0753 0.0753 0.0753 0.0000 * Electronic eigenvalue no.150: 34.716739717512 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3697 | 0.2629 0.0908 0.0160 0.0000 0.0000 0.0000 0.0000 beta 0.6303 | 0.0000 0.0000 0.0000 0.0002 0.0485 0.1154 0.1214 Gross | L B3uU fxxx L B3uU fxyy L B3uU fxzz ----------------------------------------------------- alpha | 0.0000 0.0000 0.0000 beta | 0.0456 0.0270 0.2720 * Electronic eigenvalue no.151: 34.716739718267 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2970 | 0.0002 0.0113 0.1834 0.1020 0.0000 0.0000 0.0000 beta 0.7030 | 0.0000 0.0000 0.0000 0.0000 0.2257 0.0025 0.1528 Gross | L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz -------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 beta | 0.0001 0.0724 0.2472 0.0022 * Electronic eigenvalue no.152: 34.749807720019 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0991 0.0991 0.1349 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.0000 0.0000 0.0000 0.0991 0.1349 0.0991 0.1349 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0991 0.0991 * Electronic eigenvalue no.153: 42.937381566827 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF pz L B1uF pz L B1uF pz L B2uF py L B2uF py L B2uF py L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3262 | 0.0220 0.2888 0.0153 0.0000 0.0000 0.0000 0.0000 beta 0.6738 | 0.0000 0.0000 0.0000 0.1409 0.0586 0.1487 0.0140 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.2852 0.0263 * Electronic eigenvalue no.154: 42.937381573796 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF pz L B1uF pz L B1uF pz L B2uF py L B2uF py L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3405 | 0.2820 0.0152 0.0433 0.0000 0.0000 0.0000 0.0000 beta 0.6595 | 0.0000 0.0000 0.0000 0.1631 0.1552 0.0446 0.0188 Gross | L B3uF px ----------------------- alpha | 0.0000 beta | 0.2777 * Electronic eigenvalue no.155: 42.950043408786 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF pz L B1uF pz L B1uF pz L B2uF py L B2uF py L B2uF py L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.1648 0.1648 0.0036 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.0000 0.0000 0.0000 0.1648 0.0036 0.1648 0.0036 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.1648 0.1648 * Electronic eigenvalue no.156: 42.981949377880 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF pz L B1uF pz L B1uF pz L B2uF py L B2uF py L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3294 | 0.0116 0.3047 0.0130 0.0000 0.0000 0.0000 0.0000 beta 0.6706 | 0.0000 0.0000 0.0000 0.1574 0.1852 0.0143 0.2894 Gross | L B3uF px ----------------------- alpha | 0.0000 beta | 0.0241 * Electronic eigenvalue no.157: 42.981949383631 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF pz L B1uF pz L B1uF pz L B2uF py L B2uF py L B2uF py L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3373 | 0.3126 0.0194 0.0053 0.0000 0.0000 0.0000 0.0000 beta 0.6627 | 0.0000 0.0000 0.0000 0.1668 0.0182 0.1389 0.0039 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0347 0.3000 * Electronic eigenvalue no.158: 42.989112479894 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF pz L B1uF pz L B2uF py L B2uF py L B3uF px L B3uF px ----------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.1667 0.1667 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.0000 0.0000 0.1667 0.1667 0.1667 0.1667 * Electronic eigenvalue no.159: 43.116150219521 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fzzz L B1uF pz L B1uF pz L B1uF pz L B2uU fyyy L B2uF py L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | -0.0001 0.0018 0.0018 0.3297 0.0000 0.0000 0.0000 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0018 0.3297 Gross | L B2uF py L B3uU fxxx L B3uF px L B3uF px L B3uF px ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0018 -0.0001 0.3297 0.0018 0.0018 * Electronic eigenvalue no.160: 43.136179055439 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF pz L B1uF pz L B1uF pz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1529 | 0.0018 0.0185 0.1326 0.0000 0.0000 0.0000 0.0000 beta 0.8471 | 0.0000 0.0000 0.0000 0.0001 -0.0003 0.0001 0.0362 Gross | L B2uF py L B2uF py L B3uF px L B3uF px L B3uF px ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.5893 0.0350 0.1629 0.0208 0.0029 * Electronic eigenvalue no.161: 43.136179064234 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fzzz L B1uF pz L B1uF pz L B1uF pz L B2uF py L B2uF py L B2uF py -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5137 | -0.0002 0.0366 0.0199 0.4572 0.0000 0.0000 0.0000 beta 0.4863 | 0.0000 0.0000 0.0000 0.0000 0.0022 0.0005 0.0034 Gross | L B3uU fxxx L B3uF px L B3uF px L B3uF px -------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 beta | -0.0002 0.4269 0.0176 0.0355 * Electronic eigenvalue no.162: 91.766522262847 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU py L B2uU fxxy L B2uU fyyy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.3332 0.0015 0.0015 -0.0029 0.0000 0.0000 0.0000 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.3332 0.0015 -0.0029 Gross | L B2uU fyzz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | 0.0015 0.3332 -0.0029 0.0015 0.0015 * Electronic eigenvalue no.163: 94.817419359805 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B2uU fxxy L B2uU fyzz L B3uU fxyy L B3uU fxzz L Au U fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6233 | 0.0942 0.0942 0.0000 0.0000 0.0000 0.0000 0.4349 beta 0.3767 | 0.0000 0.0000 0.0942 0.0942 0.0942 0.0942 0.0000 * Electronic eigenvalue no.164: 94.847592914941 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx L B3uU fxyy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3341 | 0.2504 0.0836 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6659 | 0.0000 0.0000 0.1863 0.0107 0.0630 0.1543 0.0622 Gross | L B3uU fxzz ----------------------- alpha | 0.0000 beta | 0.1894 * Electronic eigenvalue no.165: 94.847592915766 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx L B3uU fxyy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3326 | 0.2504 0.0821 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6674 | 0.0000 0.0000 0.0642 0.1550 0.1875 0.0115 0.1882 Gross | L B3uU fxzz ----------------------- alpha | 0.0000 beta | 0.0611 * Electronic eigenvalue no.166: 95.893174214707 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B2uU fxxy L B2uU fyzz L B3uU fxyy L B3uU fxzz L Au U fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7101 | 0.0725 0.0725 0.0000 0.0000 0.0000 0.0000 0.5651 beta 0.2899 | 0.0000 0.0000 0.0725 0.0725 0.0725 0.0725 0.0000 * Electronic eigenvalue no.167: 95.915078291377 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2493 | 0.0828 0.0677 0.0987 0.0000 0.0000 0.0000 0.0000 beta 0.7507 | 0.0000 0.0000 0.0000 0.2839 0.0273 0.0598 0.0222 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.2833 0.0743 * Electronic eigenvalue no.168: 95.915078293316 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B2uU fyyy L B2uU fyzz L B3uU fxxx L B3uU fxyy L B3uU fxzz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4174 | 0.2011 0.2162 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.5826 | 0.0000 0.0000 0.0715 0.2241 0.0766 0.0006 0.2097 * Electronic eigenvalue no.169: 95.941216234056 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0983 0.0983 0.1367 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.0000 0.0000 0.0000 0.0983 0.1367 0.0983 0.1367 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0983 0.0983 * Electronic eigenvalue no.170: 107.43478280033 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU py L B3uU px L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5781 | 0.5780 -0.0012 -0.0012 0.0024 0.0000 0.0000 0.0000 beta 0.4219 | 0.0000 0.0000 0.0000 0.0000 0.0150 0.4069 0.0017 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | -0.0009 -0.0008 * Electronic eigenvalue no.171: 107.43478280256 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU py L B2uU fxxy L B2uU fyyy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.0886 | 0.0886 -0.0002 -0.0002 0.0004 0.0000 0.0000 0.0000 beta 0.9114 | 0.0000 0.0000 0.0000 0.0000 0.6517 -0.0013 0.0027 Gross | L B2uU fyzz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0014 0.2597 0.0011 -0.0005 -0.0006 * Electronic eigenvalue no.172: 111.45597115674 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF s L B2uU py L B2uU fyyy L B2uF s L B3uF s -------------------------------------------------------------------------------------------------- alpha 0.1657 | 0.1658 0.0000 0.0000 0.0000 0.0000 beta 0.8343 | 0.0000 -0.0003 -0.0004 0.6686 0.1665 * Electronic eigenvalue no.173: 111.45597116588 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fzzz L B1uF s L B3uU px L B3uU fxxx L B3uF s ----------------------------------------------------------------------------------------------------------------- alpha 0.5003 | -0.0002 -0.0003 0.5007 0.0000 0.0000 0.0000 beta 0.4997 | 0.0000 0.0000 0.0000 -0.0002 -0.0003 0.5001 * Electronic eigenvalue no.174: 111.45597579199 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fzzz L B1uF s L B2uU py L B2uU fyyy L B2uF s L B3uU px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3340 | -0.0001 -0.0002 0.3343 0.0000 0.0000 0.0000 0.0000 beta 0.6660 | 0.0000 0.0000 0.0000 -0.0001 -0.0002 0.3323 -0.0001 Gross | L B3uU fxxx L B3uF s -------------------------------------- alpha | 0.0000 0.0000 beta | -0.0002 0.3343 * Electronic eigenvalue no.175: 193.94439427846 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF pz L B1uF pz L B1uF pz L B2uF py L B2uF py L B2uF py L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3408 | 0.0494 0.2418 0.0496 0.0000 0.0000 0.0000 0.0000 beta 0.6592 | 0.0000 0.0000 0.0000 0.0619 0.1829 0.0723 0.0420 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.2411 0.0591 * Electronic eigenvalue no.176: 193.94439428767 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF pz L B1uF pz L B2uF py L B2uF py L B2uF py L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3259 | 0.1925 0.1334 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.6741 | 0.0000 0.0000 0.1800 0.0001 0.1696 0.1410 0.0007 Gross | L B3uF px ----------------------- alpha | 0.0000 beta | 0.1828 * Electronic eigenvalue no.177: 193.98439001429 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF pz L B1uF pz L B1uF pz L B2uF py L B2uF py L B2uF py L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.1266 0.1266 0.0801 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.0000 0.0000 0.0000 0.1266 0.0801 0.1266 0.0801 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.1266 0.1266 * Electronic eigenvalue no.178: 194.49082367887 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF pz L B1uF pz L B1uF pz L B2uF py L B2uF py L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3680 | 0.0333 0.3165 0.0183 0.0000 0.0000 0.0000 0.0000 beta 0.6320 | 0.0000 0.0000 0.0000 0.1131 0.1391 0.0201 0.3084 Gross | L B3uF px ----------------------- alpha | 0.0000 beta | 0.0512 * Electronic eigenvalue no.179: 194.49082368646 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF pz L B1uF pz L B1uF pz L B2uF py L B2uF py L B2uF py L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2986 | 0.2872 0.0040 0.0074 0.0000 0.0000 0.0000 0.0000 beta 0.7014 | 0.0000 0.0000 0.0000 0.2074 0.0256 0.1814 0.0055 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0121 0.2693 * Electronic eigenvalue no.180: 194.49709336311 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF pz L B1uF pz L B2uF py L B2uF py L B3uF px L B3uF px ----------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.1667 0.1667 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.0000 0.0000 0.1667 0.1667 0.1667 0.1667 * Electronic eigenvalue no.181: 194.53855993235 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF pz L B1uF pz L B1uF pz L B2uF py L B2uF py L B2uF py L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.0400 0.0400 0.2532 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.0000 0.0000 0.0000 0.0400 0.2532 0.0400 0.2532 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0400 0.0400 * Electronic eigenvalue no.182: 194.58486112068 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF pz L B1uF pz L B1uF pz L B2uF py L B2uF py L B2uF py L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2046 | 0.0003 0.0851 0.1191 0.0000 0.0000 0.0000 0.0000 beta 0.7954 | 0.0000 0.0000 0.0000 0.0707 0.4580 0.0729 0.1099 Gross | L B3uF px L B3uF px -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0832 0.0007 * Electronic eigenvalue no.183: 194.58486112927 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF pz L B1uF pz L B1uF pz L B2uF py L B2uF py L B3uF px L B3uF px -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4621 | 0.1040 0.0192 0.3389 0.0000 0.0000 0.0000 0.0000 beta 0.5379 | 0.0000 0.0000 0.0000 0.0336 0.0314 0.3481 0.0211 Gross | L B3uF px ----------------------- alpha | 0.0000 beta | 0.1036 * Electronic eigenvalue no.184: 249.96385653808 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B2uU fxxy L B2uU fyzz L B3uU fxyy L B3uU fxzz L Au U fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6200 | 0.0950 0.0950 0.0000 0.0000 0.0000 0.0000 0.4300 beta 0.3800 | 0.0000 0.0000 0.0950 0.0950 0.0950 0.0950 0.0000 * Electronic eigenvalue no.185: 249.98528267945 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3847 | 0.2294 0.0229 0.1324 0.0000 0.0000 0.0000 0.0000 beta 0.6153 | 0.0000 0.0000 0.0000 0.1124 0.0002 0.1282 0.1230 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0146 0.2368 * Electronic eigenvalue no.186: 249.98528268040 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2820 | 0.0188 0.2252 0.0380 0.0000 0.0000 0.0000 0.0000 beta 0.7180 | 0.0000 0.0000 0.0000 0.1357 0.1702 0.1199 0.0474 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.2335 0.0113 * Electronic eigenvalue no.187: 253.21244066969 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B2uU fxxy L B2uU fyzz L B3uU fxyy L B3uU fxzz L Au U fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7133 | 0.0717 0.0717 0.0000 0.0000 0.0000 0.0000 0.5700 beta 0.2867 | 0.0000 0.0000 0.0717 0.0717 0.0717 0.0717 0.0000 * Electronic eigenvalue no.188: 253.22768962691 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2507 | 0.1361 0.0236 0.0910 0.0000 0.0000 0.0000 0.0000 beta 0.7493 | 0.0000 0.0000 0.0000 0.2701 0.0456 0.0225 0.0078 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.2692 0.1341 * Electronic eigenvalue no.189: 253.22768962712 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4159 | 0.1491 0.2616 0.0052 0.0000 0.0000 0.0000 0.0000 beta 0.5841 | 0.0000 0.0000 0.0000 0.0151 0.0507 0.2627 0.0885 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0160 0.1511 * Electronic eigenvalue no.190: 253.24506083942 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.1001 0.1001 0.1331 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.0000 0.0000 0.0000 0.1001 0.1331 0.1001 0.1331 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.1001 0.1001 * Electronic eigenvalue no.191: 278.37879055460 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU py L B2uU fxxy L B2uU fyyy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.3333 -0.0002 -0.0002 0.0003 0.0000 0.0000 0.0000 beta 0.6667 | 0.0000 0.0000 0.0000 0.0000 0.3333 -0.0002 0.0003 Gross | L B2uU fyzz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz ----------------------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0000 0.0000 0.0000 beta | -0.0002 0.3333 0.0003 -0.0002 -0.0002 * Electronic eigenvalue no.192: 321.11217890228 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU py L B3uU px L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5724 | 0.5724 -0.0001 -0.0001 0.0002 0.0000 0.0000 0.0000 beta 0.4276 | 0.0000 0.0000 0.0000 0.0000 0.0126 0.4150 0.0002 * Electronic eigenvalue no.193: 321.11217890487 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU px ----------------------------------------------------------------------------------------------------------------- alpha 0.0943 | 0.0943 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.9057 | 0.0000 0.6540 -0.0001 0.0002 -0.0001 0.2517 * Electronic eigenvalue no.194: 399.91739062635 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF s L B2uF s L B3uF s -------------------------------------------------------------------- alpha 0.3211 | 0.3210 0.0000 0.0000 beta 0.6789 | 0.0000 0.3592 0.3196 * Electronic eigenvalue no.195: 399.91739087539 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF s L B2uF s L B3uF s -------------------------------------------------------------------- alpha 0.1895 | 0.1894 0.0000 0.0000 beta 0.8105 | 0.0000 0.6405 0.1699 * Electronic eigenvalue no.196: 399.91739088481 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF s L B2uF s L B3uF s -------------------------------------------------------------------- alpha 0.4895 | 0.4894 0.0000 0.0000 beta 0.5105 | 0.0000 0.0002 0.5103 * Electronic eigenvalue no.197: 669.56095597890 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B2uU fxxy L B2uU fyzz L B3uU fxyy L B3uU fxzz L Au U fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6192 | 0.0952 0.0952 0.0000 0.0000 0.0000 0.0000 0.4288 beta 0.3808 | 0.0000 0.0000 0.0952 0.0952 0.0952 0.0952 0.0000 * Electronic eigenvalue no.198: 669.57451679640 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2406 | 0.1451 0.0937 0.0019 0.0000 0.0000 0.0000 0.0000 beta 0.7594 | 0.0000 0.0000 0.0000 0.2430 0.1121 0.0076 0.1429 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.2189 0.0349 * Electronic eigenvalue no.199: 669.57451679892 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4260 | 0.1026 0.1540 0.1694 0.0000 0.0000 0.0000 0.0000 beta 0.5740 | 0.0000 0.0000 0.0000 0.0047 0.0592 0.2401 0.0283 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0288 0.2128 * Electronic eigenvalue no.200: 680.52453756924 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B2uU fxxy L B2uU fyzz L B3uU fxyy L B3uU fxzz L Au U fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7141 | 0.0715 0.0715 0.0000 0.0000 0.0000 0.0000 0.5712 beta 0.2859 | 0.0000 0.0000 0.0715 0.0715 0.0715 0.0715 0.0000 * Electronic eigenvalue no.201: 680.53400942294 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2386 | 0.0756 0.0676 0.0954 0.0000 0.0000 0.0000 0.0000 beta 0.7614 | 0.0000 0.0000 0.0000 0.2855 0.0252 0.0673 0.0225 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.2855 0.0752 * Electronic eigenvalue no.202: 680.53400943033 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B2uU fyyy L B2uU fyzz L B3uU fxxx L B3uU fxzz ----------------------------------------------------------------------------------------------------------------- alpha 0.4280 | 0.2100 0.2180 0.0000 0.0000 0.0000 0.0000 beta 0.5720 | 0.0000 0.0000 0.0703 0.2183 0.0729 0.2104 * Electronic eigenvalue no.203: 680.54509437771 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.1000 0.1000 0.1334 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.0000 0.0000 0.0000 0.1000 0.1334 0.1000 0.1334 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.1000 0.1000 * Electronic eigenvalue no.204: 764.51735057005 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.3333 | 0.3333 0.0000 0.0000 beta 0.6667 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no.205: 873.06557413479 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B3uU px ----------------------------------------------------- alpha 0.4960 | 0.4960 0.0000 beta 0.5040 | 0.0000 0.5039 * Electronic eigenvalue no.206: 873.06557413690 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.1706 | 0.1706 0.0000 0.0000 beta 0.8294 | 0.0000 0.6666 0.1627 * Electronic eigenvalue no.207: 1449.0321184712 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF s L B2uF s L B3uF s -------------------------------------------------------------------- alpha 0.1667 | 0.1667 0.0000 0.0000 beta 0.8333 | 0.0000 0.6966 0.1367 * Electronic eigenvalue no.208: 1449.0321184811 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF s L B2uF s L B3uF s -------------------------------------------------------------------- alpha 0.4864 | 0.4864 0.0000 0.0000 beta 0.5136 | 0.0000 0.0006 0.5130 * Electronic eigenvalue no.209: 1449.0321186794 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF s L B2uF s L B3uF s -------------------------------------------------------------------- alpha 0.3469 | 0.3469 0.0000 0.0000 beta 0.6531 | 0.0000 0.3028 0.3502 * Electronic eigenvalue no.210: 1930.7209840361 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.3333 | 0.3333 0.0000 0.0000 beta 0.6667 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no.211: 1998.2140775793 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B2uU fxxy L B2uU fyzz L B3uU fxyy L B3uU fxzz L Au U fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6191 | 0.0952 0.0952 0.0000 0.0000 0.0000 0.0000 0.4286 beta 0.3809 | 0.0000 0.0000 0.0952 0.0952 0.0952 0.0952 0.0000 * Electronic eigenvalue no.212: 1998.2210313708 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2387 | 0.1322 0.1060 0.0005 0.0000 0.0000 0.0000 0.0000 beta 0.7613 | 0.0000 0.0000 0.0000 0.2388 0.1205 0.0127 0.1362 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.2266 0.0266 * Electronic eigenvalue no.213: 1998.2210313730 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4280 | 0.1155 0.1416 0.1710 0.0000 0.0000 0.0000 0.0000 beta 0.5720 | 0.0000 0.0000 0.0000 0.0088 0.0509 0.2350 0.0353 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0210 0.2210 * Electronic eigenvalue no.214: 2051.4495403378 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B2uU fxxy L B2uU fyzz L B3uU fxyy L B3uU fxzz L Au U fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0714 0.0714 0.0000 0.0000 0.0000 0.0000 0.5714 beta 0.2857 | 0.0000 0.0000 0.0714 0.0714 0.0714 0.0714 0.0000 * Electronic eigenvalue no.215: 2051.4543228781 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2382 | 0.0745 0.0684 0.0953 0.0000 0.0000 0.0000 0.0000 beta 0.7618 | 0.0000 0.0000 0.0000 0.2857 0.0248 0.0684 0.0228 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.2857 0.0744 * Electronic eigenvalue no.216: 2051.4543228826 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B2uU fyyy L B2uU fyzz L B3uU fxxx L B3uU fxzz ----------------------------------------------------------------------------------------------------------------- alpha 0.4285 | 0.2112 0.2172 0.0000 0.0000 0.0000 0.0000 beta 0.5715 | 0.0000 0.0000 0.0704 0.2173 0.0725 0.2112 * Electronic eigenvalue no.217: 2051.4600389279 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU fxxz L B1uU fyyz L B1uU fzzz L B2uU fxxy L B2uU fyyy L B2uU fyzz L B3uU fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3333 | 0.1000 0.1000 0.1333 0.0000 0.0000 0.0000 0.0000 beta 0.6667 | 0.0000 0.0000 0.0000 0.1000 0.1333 0.1000 0.1333 Gross | L B3uU fxyy L B3uU fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.1000 0.1000 * Electronic eigenvalue no.218: 2191.8351965565 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.4713 | 0.4713 0.0000 0.0000 beta 0.5287 | 0.0000 0.0016 0.5271 * Electronic eigenvalue no.219: 2191.8351965598 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.1953 | 0.1953 0.0000 0.0000 beta 0.8047 | 0.0000 0.6651 0.1396 * Electronic eigenvalue no.220: 4502.7540013366 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.3333 | 0.3333 0.0000 0.0000 beta 0.6667 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no.221: 5108.0692966752 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.5108 | 0.5108 0.0000 0.0000 beta 0.4892 | 0.0000 0.0002 0.4889 * Electronic eigenvalue no.222: 5108.0692966773 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.1558 | 0.1558 0.0000 0.0000 beta 0.8442 | 0.0000 0.6664 0.1777 * Electronic eigenvalue no.223: 5598.1143495961 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF s L B2uF s L B3uF s -------------------------------------------------------------------- alpha 0.1217 | 0.1217 0.0000 0.0000 beta 0.8783 | 0.0000 0.7798 0.0985 * Electronic eigenvalue no.224: 5598.1143496066 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF s L B2uF s L B3uF s -------------------------------------------------------------------- alpha 0.4973 | 0.4973 0.0000 0.0000 beta 0.5027 | 0.0000 0.0007 0.5020 * Electronic eigenvalue no.225: 5598.1143496502 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF s L B2uF s L B3uF s -------------------------------------------------------------------- alpha 0.3810 | 0.3810 0.0000 0.0000 beta 0.6190 | 0.0000 0.2195 0.3995 * Electronic eigenvalue no.226: 9759.2507106846 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.3333 | 0.3333 0.0000 0.0000 beta 0.6667 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no.227: 11106.360801630 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.4369 | 0.4369 0.0000 0.0000 beta 0.5631 | 0.0000 0.0072 0.5560 * Electronic eigenvalue no.228: 11106.360801631 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.2298 | 0.2298 0.0000 0.0000 beta 0.7702 | 0.0000 0.6595 0.1107 * Electronic eigenvalue no.229: 19863.991526215 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.3333 | 0.3333 0.0000 0.0000 beta 0.6667 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no.230: 22712.495818581 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.2221 | 0.2221 0.0000 0.0000 beta 0.7779 | 0.0000 0.1168 0.6611 * Electronic eigenvalue no.231: 22712.495818582 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.4446 | 0.4446 0.0000 0.0000 beta 0.5554 | 0.0000 0.5498 0.0056 * Electronic eigenvalue no.232: 23519.809043941 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF s L B2uF s L B3uF s -------------------------------------------------------------------- alpha 0.0206 | 0.0206 0.0000 0.0000 beta 0.9794 | 0.0000 0.9638 0.0156 * Electronic eigenvalue no.233: 23519.809043953 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF s L B2uF s L B3uF s -------------------------------------------------------------------- alpha 0.6214 | 0.6214 0.0000 0.0000 beta 0.3786 | 0.0000 0.0014 0.3772 * Electronic eigenvalue no.234: 23519.809043959 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uF s L B2uF s L B3uF s -------------------------------------------------------------------- alpha 0.3579 | 0.3579 0.0000 0.0000 beta 0.6421 | 0.0000 0.0349 0.6072 * Electronic eigenvalue no.235: 38591.442818243 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.3333 | 0.3333 0.0000 0.0000 beta 0.6667 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no.236: 44343.168038153 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.0867 | 0.0867 0.0000 0.0000 beta 0.9133 | 0.0000 0.2624 0.6509 * Electronic eigenvalue no.237: 44343.168038155 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.5800 | 0.5800 0.0000 0.0000 beta 0.4200 | 0.0000 0.4042 0.0158 * Electronic eigenvalue no.238: 73024.397820357 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.3333 | 0.3333 0.0000 0.0000 beta 0.6667 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no.239: 84298.920579966 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.2695 | 0.2695 0.0000 0.0000 beta 0.7305 | 0.0000 0.0819 0.6486 * Electronic eigenvalue no.240: 84298.920579967 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.3971 | 0.3971 0.0000 0.0000 beta 0.6029 | 0.0000 0.5848 0.0181 * Electronic eigenvalue no.241: 137451.00191728 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.3333 | 0.3333 0.0000 0.0000 beta 0.6667 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no.242: 159248.33801142 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.1665 | 0.1665 0.0000 0.0000 beta 0.8335 | 0.0000 0.1668 0.6667 * Electronic eigenvalue no.243: 159248.33801142 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py ----------------------------------------------------- alpha 0.5002 | 0.5002 0.0000 beta 0.4998 | 0.0000 0.4998 * Electronic eigenvalue no.244: 263076.32344685 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.3333 | 0.3333 0.0000 0.0000 beta 0.6667 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no.245: 304914.22394849 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.0323 | 0.0323 0.0000 0.0000 beta 0.9677 | 0.0000 0.3599 0.6078 * Electronic eigenvalue no.246: 304914.22394850 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.6344 | 0.6344 0.0000 0.0000 beta 0.3656 | 0.0000 0.3068 0.0588 * Electronic eigenvalue no.247: 527058.09110203 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.3333 | 0.3333 0.0000 0.0000 beta 0.6667 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no.248: 604972.42789699 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.0236 | 0.0236 0.0000 0.0000 beta 0.9764 | 0.0000 0.5949 0.3815 * Electronic eigenvalue no.249: 604972.42789700 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.6431 | 0.6431 0.0000 0.0000 beta 0.3569 | 0.0000 0.0718 0.2851 * Electronic eigenvalue no.250: 1158833.0465809 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.3333 | 0.3333 0.0000 0.0000 beta 0.6667 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no.251: 1290420.6298703 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.0156 | 0.0156 0.0000 0.0000 beta 0.9844 | 0.0000 0.4050 0.5794 * Electronic eigenvalue no.252: 1290420.6298703 (Occupation : f = 0.0000) ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B1uU pz L B2uU py L B3uU px -------------------------------------------------------------------- alpha 0.6511 | 0.6511 0.0000 0.0000 beta 0.3489 | 0.0000 0.2617 0.0872 ** Total gross population of fermion ircop E1u ** Gross Total | L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz L B1uF pz -------------------------------------------------------------------------------------------------------------------------------- total 74.00000 | 10.06632 1.84782 1.84782 0.87893 1.86612 0.00090 1.86612 Gross | L B1uF dyz L B1uF s L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py L B2uU fxxy -------------------------------------------------------------------------------------------------------------------------------- total | 0.00090 3.96938 1.65388 -0.00242 -0.00242 0.00664 10.06632 1.84782 Gross | L B2uU fyyy L B2uU fyzz L B2uF py L B2uF dxy L B2uF s L B2uF py L B2uF dxx L B2uF dyy -------------------------------------------------------------------------------------------------------------------------------- total | 0.87893 1.84782 1.86612 0.00090 3.96938 1.65388 -0.00242 0.00664 Gross | L B2uF dzz L B2uF py L B2uF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz L B3uF s -------------------------------------------------------------------------------------------------------------------------------- total | -0.00242 1.86612 0.00090 10.06632 0.87893 1.84782 1.84782 3.96938 Gross | L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px L B3uF dxz -------------------------------------------------------------------------------------------------------------------------------- total | 1.65388 0.00664 -0.00242 -0.00242 1.86612 0.00090 1.86612 0.00090 Gross | L Au U fxyz ----------------------- total | 2.00007 *** Total gross population *** Gross Total | L Ag U s L Ag U dxx L Ag U dyy L Ag U dzz L Ag U g400 L Ag U g220 L Ag U g202 -------------------------------------------------------------------------------------------------------------------------------- total 146.00000 | 12.16769 4.34434 4.34434 4.34434 0.06874 -0.03937 -0.03937 Gross | L Ag U g040 L Ag U g022 L Ag U g004 L Ag F s L Ag F px L Ag F dxx L Ag F dyy L Ag F dzz -------------------------------------------------------------------------------------------------------------------------------- total | 0.06874 -0.03937 0.06874 3.90463 1.66383 0.00651 -0.00244 -0.00244 Gross | L Ag F s L Ag F py L Ag F dxx L Ag F dyy L Ag F dzz L Ag F s L Ag F pz L Ag F dxx -------------------------------------------------------------------------------------------------------------------------------- total | 3.90463 1.66383 -0.00244 0.00651 -0.00244 3.90463 1.66383 -0.00244 Gross | L Ag F dyy L Ag F dzz L B1uU pz L B1uU fxxz L B1uU fyyz L B1uU fzzz L B1uF pz L B1uF dxz -------------------------------------------------------------------------------------------------------------------------------- total | -0.00244 0.00651 10.06632 1.84782 1.84782 0.87893 1.86612 0.00090 Gross | L B1uF pz L B1uF dyz L B1uF s L B1uF pz L B1uF dxx L B1uF dyy L B1uF dzz L B2uU py -------------------------------------------------------------------------------------------------------------------------------- total | 1.86612 0.00090 3.96938 1.65388 -0.00242 -0.00242 0.00664 10.06632 Gross | L B2uU fxxy L B2uU fyyy L B2uU fyzz L B2uF py L B2uF dxy L B2uF s L B2uF py L B2uF dxx -------------------------------------------------------------------------------------------------------------------------------- total | 1.84782 0.87893 1.84782 1.86612 0.00090 3.96938 1.65388 -0.00242 Gross | L B2uF dyy L B2uF dzz L B2uF py L B2uF dyz L B3gU dyz L B3gU g211 L B3gU g031 L B3gU g013 -------------------------------------------------------------------------------------------------------------------------------- total | 0.00664 -0.00242 1.86612 0.00090 6.27349 -0.01252 0.05409 0.05409 Gross | L B3gF pz L B3gF dyz L B3gF py L B3gF dyz L B3uU px L B3uU fxxx L B3uU fxyy L B3uU fxzz -------------------------------------------------------------------------------------------------------------------------------- total | 1.81466 0.00091 1.81466 0.00091 10.06632 0.87893 1.84782 1.84782 Gross | L B3uF s L B3uF px L B3uF dxx L B3uF dyy L B3uF dzz L B3uF px L B3uF dxy L B3uF px -------------------------------------------------------------------------------------------------------------------------------- total | 3.96938 1.65388 0.00664 -0.00242 -0.00242 1.86612 0.00090 1.86612 Gross | L B3uF dxz L B2gU dxz L B2gU g301 L B2gU g121 L B2gU g103 L B2gF pz L B2gF dxz L B2gF px -------------------------------------------------------------------------------------------------------------------------------- total | 0.00090 6.27349 0.05409 -0.01252 0.05409 1.81466 0.00091 1.81466 Gross | L B2gF dxz L B1gU dxy L B1gU g310 L B1gU g130 L B1gU g112 L B1gF py L B1gF dxy L B1gF px -------------------------------------------------------------------------------------------------------------------------------- total | 0.00091 6.27349 0.05409 0.05409 -0.01252 1.81466 0.00091 1.81466 Gross | L B1gF dxy L Au U fxyz -------------------------------------- total | 0.00091 2.00007 ***************************************************** ********** E N D of D I R A C output ********** ***************************************************** Date and time (Linux) : Sat Jun 25 09:30:59 2016 Host name : comp06 Dynamical Memory Usage Summary Mean allocation size (Mb) : 630.18 Largest 10 allocations 7629.39 Mb at subroutine pamana_+0xaa for WORK in PAMANA 7629.39 Mb at subroutine psiscf_+0xb4 for WORK in PSISCF 7629.39 Mb at subroutine pamset_+0x1c3f for WORK in PAMSET - 2 7629.39 Mb at subroutine gmotra_+0x40dd for WORK in GMOTRA - part 2 7629.39 Mb at subroutine gmotra_+0x65cb for WORK in GMOTRA 7629.39 Mb at subroutine pamset_+0xb1 for WORK in PAMSET - 1 7629.39 Mb at subroutine MAIN__+0x2ae for test allocation of work array in DIRAC mai 25.69 Mb at subroutine butobs_no_work_+0x9a for buf in butobs 25.69 Mb at subroutine butobs_no_work_+0x9a for buf in butobs 25.69 Mb at subroutine butobs_no_work_+0x9a for buf in butobs Peak memory usage (Mb) : 7632.00 reached at subroutine : butobs_no_work_+0x9a for variable : buf in butobs MEMGET high-water mark: 0.00 MB ***************************************************** >>>> Node 0, utime: 7589, stime: 184, minflt: 73795, majflt: 0, nvcsw: 3772, nivcsw: 89753, maxrss: 564724 >>>> Total WALL time used in DIRAC: 10min53s