** interface to 64-bit integer MPI enabled ** DIRAC serial starts by allocating 2048000000 words ( 15625.00 MB - 15.259 GB) of memory out of the allowed maximum of 4096000000 words ( 31250.00 MB - 30.518 GB) Note: maximum allocatable memory for serial run can be set by pam --aw/--ag ******************************************************************************* * * * O U T P U T * * from * * * * @@@@@ @@ @@@@@ @@@@ @@@@@ * * @@ @@ @@ @@ @@ @@ @@ * * @@ @@ @@ @@@@@ @@@@@@ @@ * * @@ @@ @@ @@ @@ @@ @@ @@ * * @@@@@ @@ @@ @@ @@ @@ @@@@@ * * * * * %}ZS)S?$=$)]S?$%%>SS$%S$ZZ6cHHMHHHHHHHHMHHM&MHbHH6$L/:$)S6HMMMMMMMMMMMMMMMMMMMMMMR6M]&&$6HR$&6(i::::::|i|:::::::-:-::( $S?$$)$?$%?))?S/]#MMMMMMMMMMMMMMMMMMMMMMMMMMHM1HRH9R&$$$|):?:/://|:/::/:/.::.:$ SS$%%?$%((S)?Z[6MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM&HF$$&/)S?<~::!!:::::::/:-:|.S SS%%%%S$%%%$$MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHHHHHHM>?/S/:/:::`:/://:/::-::S ?$SSSS?%SS$)MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM/4?:S:/:::/:::/:/:::.::? 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: * * * * Andre S. P. Gomes CNRS/Universite de Lille France * * Trond Saue Universite Toulouse III France * * Lucas Visscher Vrije Universiteit Amsterdam Netherlands * * Hans Joergen Aa. Jensen University of Southern Denmark Denmark * * Radovan Bast UiT The Arctic University of Norway * * * * with contributions from: * * * * Ignacio Agustin Aucar Northeast National University Argentina * * Vebjoern Bakken University of Oslo Norway * * Kenneth G. Dyall Schrodinger, Inc., Portland USA * * Sebastien Dubillard University of Strasbourg France * * Ulf Ekstroem University of Oslo Norway * * Ephraim Eliav University of Tel Aviv Israel * * Thomas Enevoldsen University of Southern Denmark Denmark * * Elke Fasshauer University of Aarhus Denmark * * Timo Fleig Universite Toulouse III France * * Olav Fossgaard UiT The Arctic University of Norway * * Loic Halbert Universite de Lille France * * Erik D. Hedegaard Lund University Sweden * * Trygve Helgaker University of Oslo Norway * * Benjamin Helmich-Paris Max Planck Institute f. Coal Res. Germany * * Johan Henriksson Linkoeping University Sweden * * Miroslav Ilias Matej Bel University Slovakia * * Christoph R. Jacob TU Braunschweig Germany * * Stefan Knecht ETH Zuerich Switzerland * * Stanislav Komorovsky UiT The Arctic University of Norway * * Ossama Kullie University of Kassel Germany * * Jon K. Laerdahl University of Oslo Norway * * Christoffer V. Larsen University of Southern Denmark Denmark * * Yoon Sup Lee KAIST, Daejeon South Korea * * Huliyar S. Nataraj BME/Budapest Univ. Tech. & Econ. Hungary * * Malaya Kumar Nayak Bhabha Atomic Research Centre India * * Patrick Norman Stockholm Inst. of Technology Sweden * * Malgorzata Olejniczak University of Warsaw Poland * * Jeppe Olsen Aarhus University Denmark * * Jogvan Magnus H. Olsen University of Southern Denmark Denmark * * 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 * * Bruno Senjean University of Leiden Netherlands * * Avijit Shee University of Michigan USA * * Jetze Sikkema Vrije Universiteit Amsterdam Netherlands * * Andreas J. Thorvaldsen UiT The Arctic University of Norway * * Joern Thyssen University of Southern Denmark Denmark * * Joost van Stralen Vrije Universiteit Amsterdam Netherlands * * Marta L. Vidal Technical University of Denmark Denmark * * Sebastien Villaume Linkoeping University Sweden * * Olivier Visser University of Groningen Netherlands * * Toke Winther University of Southern Denmark Denmark * * Shigeyoshi Yamamoto Chukyo University Japan * * * * For more information about the DIRAC code see http://diracprogram.org * * * * This is an experimental code. The authors accept no responsibility * * for the performance of the code or for the correctness of the results. * * * * 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 DIRAC19 (2019), written by * * A. S. P. Gomes, T. Saue, L. Visscher, H. J. Aa. Jensen, and R. Bast, * * with contributions from I. A. Aucar, V. Bakken, K. G. Dyall, * * S. Dubillard, U. Ekstroem, E. Eliav, T. Enevoldsen, E. Fasshauer, * * T. Fleig, O. Fossgaard, L. Halbert, E. D. Hedegaard, T. Helgaker, * * J. Henriksson, M. 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, M. Olejniczak, J. Olsen, J. M. H. Olsen, * * Y. C. Park, J. K. Pedersen, M. Pernpointner, R. Di Remigio, K. Ruud, * * P. Salek, B. Schimmelpfennig, B. Senjean, A. Shee, J. Sikkema, * * A. J. Thorvaldsen, J. Thyssen, J. van Stralen, M. L. Vidal, S. Villaume, * * O. Visser, T. Winther, and S. Yamamoto (see http://diracprogram.org). * * * ******************************************************************************* Version information ------------------- Branch | unknown Commit hash | unknown Commit author | unknown Commit date | unknown Configuration and build information ----------------------------------- Who compiled | root Compiled on server | localhost.localdomain Operating system | Linux-3.10.0-693.el7.x86_64 CMake version | 3.0.0 CMake generator | Unix Makefiles CMake build type | release Configuration time | 2020-03-23 08:28:38.851168 Python version | 2.7.5 Fortran compiler | /opt/openmpi/bin/mpif90 Fortran compiler version | 15.0 Fortran compiler flags | -w -assume byterecl -g -traceback -DVAR_IFORT -i8 C compiler | /opt/openmpi/bin/mpicc C compiler version | 15.0 C compiler flags | -g -wd981 -wd279 -wd383 -wd1572 -wd177 C++ compiler | /usr/bin/g++ C++ compiler version | 4.8.5 C++ compiler flags | -g -Wall -Wno-unknown-pragmas -Wno-sign-compare -Woverloaded-virtual -Wwrite-strings -Wno-unused Static linking | False 64-bit integers | True MPI parallelization | True MPI launcher | /opt/openmpi/bin/mpiexec Math libraries | unknown Builtin BLAS library | OFF Builtin LAPACK library | OFF Explicit libraries | unknown Compile definitions | HAVE_MKL_BLAS;HAVE_MKL_LAPACK;HAVE_MPI;VAR_MPI;VAR_MPI2;USE_MPI_MOD_F90;SYS_LINUX;PRG_DIRAC;INT_STAR8;INSTALL_WRKMEM=64000000;BUILD_GEN1INT;HAS_PELIB;MOD_QCORR;HAS_STIELTJES LAPACK integer*4/8 selftest passed Selftest of ISO_C_BINDING Fortran - C/C++ interoperability PASSED Execution time and host ----------------------- Date and time (Linux) : Mon May 18 23:07:20 2020 Host name : localhost.localdomain Contents of the input file -------------------------- ! **DIRAC .TITLE Cd+ ion. DHF test calculations. .WAVE F .PROPERTIES .4INDEX .ANALYZE **ANALYZE .MULPOP *MULPOP .VECPOP 1..100 ################################# **HAMILTONIAN .DOSSSS **INTEGRALS *READIN .UNCONTRACT **WAVE FUNCTIONS .SCF *SCF .EVCCNV 1.0E-9 1.0E-8 .CNVINT 0.01 0.0001 .CLOSED SHELL 46 .MAXITR 50 **PROPERTIES *EXPECTATION .OPERATOR CM010203 **MOLTRA .ACTIVE energy -2.0 10.0 0.1 *PRPTRA .OPERATOR CM010203 *END OF Contents of the molecule file ----------------------------- INTGRL Cd+ DHF+REL-CCSD Dyall.vtz basis Basis from Ken Dyall C 1 1 2 Y X 48. 1 Cd .0000000000 0.0000000000 0.0000000000 LARGE BASIS d-aug-dyall.cv2z FINISH ************************************************************************* ******************** Cd+ ion. DHF test calculations. ******************** ************************************************************************* Jobs in this run: * Wave function * Analysis * Properties * Transformation to Molecular Spinor basis ************************************************************************** ************************** 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 four-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals - SL-integrals - SS-integrals - GT-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for *READIN ------------------------------- Uncontracted basis forced, irrespective of basis input file. *************************************************************************** ****************** Output from MOLECULE input processing ****************** *************************************************************************** Title Cards ----------- Cd+ DHF+REL-CCSD Dyall.vtz basis Basis from Ken Dyall Nuclear Gaussian exponent for atom of charge 48.000 : 1.9648636595D+08 Symmetry Operations ------------------- Symmetry operations: 2 SYMGRP:Point group information ------------------------------ Point group: C2v * The point group was generated by: Reflection in the xz-plane Reflection in the yz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B2 | 1 -1 -1 1 B1 | 1 -1 1 -1 A2 | 1 1 -1 -1 * Direct product table | A1 B2 B1 A2 -----+-------------------- A1 | A1 B2 B1 A2 B2 | B2 A1 A2 B1 B1 | B1 A2 A1 B2 A2 | A2 B1 B2 A1 ************************** *** Output from DBLGRP *** ************************** * One fermion irrep: E1 * Real group. NZ = 1 * Direct product decomposition: E1 x E1 : A1 + A2 + B1 + B2 Spinor structure ---------------- * Fermion irrep no.: 1 La | A1 (1) A2 (2) | Sa | A2 (1) A1 (2) | Lb | B1 (3) B2 (4) | Sb | B2 (3) B1 (4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- A1 1 B2 k B1 j A2 i QM-QM nuclear repulsion energy : 0.000000000000 Isotopic Masses --------------- Cd 113.903361 Total mass: 113.903361 amu Natural abundance: 28.730 % Center-of-mass coordinates (a.u.): 0.000000000000000 0.000000000000000 0.000000000000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 1 label atoms charge prim cont basis ---------------------------------------------------------------------- Cd 1 48 193 193 L - [23s16p12d5f|23s16p12d5f] 442 442 S - [16s35p21d12f5g|16s35p21d12f5g] ---------------------------------------------------------------------- 193 193 L - large components 442 442 S - small components ---------------------------------------------------------------------- total: 1 48 635 635 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 1s-3s: K.G. Dyall, Theor. Chem. Acc. (2016) 135:128 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, Theor. Chem. Acc. (2016) 135:128 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates (bohr) ---------------------------- Total number of coordinates: 3 1 Cd x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 Cartesian coordinates in XYZ format (Angstrom) ---------------------------------------------- 1 Cd 0.0000000000 0.0000000000 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 Symmetry A1 ( 1) 1 Cd z 3 Symmetry B2 ( 2) 2 Cd y 2 Symmetry B1 ( 3) 3 Cd x 1 This is an atomic calculation. GETLAB: AO-labels ----------------- * Large components: 20 1 L Cd 1 s 2 L Cd 1 px 3 L Cd 1 py 4 L Cd 1 pz 5 L Cd 1 dxx 6 L Cd 1 dxy 7 L Cd 1 dxz 8 L Cd 1 dyy 9 L Cd 1 dyz 10 L Cd 1 dzz 11 L Cd 1 fxxx 12 L Cd 1 fxxy 13 L Cd 1 fxxz 14 L Cd 1 fxyy 15 L Cd 1 fxyz 16 L Cd 1 fxzz 17 L Cd 1 fyyy 18 L Cd 1 fyyz 19 L Cd 1 fyzz 20 L Cd 1 fzzz * Small components: 35 21 S Cd 1 s 22 S Cd 1 px 23 S Cd 1 py 24 S Cd 1 pz 25 S Cd 1 dxx 26 S Cd 1 dxy 27 S Cd 1 dxz 28 S Cd 1 dyy 29 S Cd 1 dyz 30 S Cd 1 dzz 31 S Cd 1 fxxx 32 S Cd 1 fxxy 33 S Cd 1 fxxz 34 S Cd 1 fxyy 35 S Cd 1 fxyz 36 S Cd 1 fxzz 37 S Cd 1 fyyy 38 S Cd 1 fyyz 39 S Cd 1 fyzz 40 S Cd 1 fzzz 41 S Cd 1 g400 42 S Cd 1 g310 43 S Cd 1 g301 44 S Cd 1 g220 45 S Cd 1 g211 46 S Cd 1 g202 47 S Cd 1 g130 48 S Cd 1 g121 49 S Cd 1 g112 50 S Cd 1 g103 51 S Cd 1 g040 52 S Cd 1 g031 53 S Cd 1 g022 54 S Cd 1 g013 55 S Cd 1 g004 GETLAB: SO-labels ----------------- * Large components: 20 1 L A1 Cd s 2 L A1 Cd pz 3 L A1 Cd dxx 4 L A1 Cd dyy 5 L A1 Cd dzz 6 L A1 Cd fxxz 7 L A1 Cd fyyz 8 L A1 Cd fzzz 9 L B2 Cd py 10 L B2 Cd dyz 11 L B2 Cd fxxy 12 L B2 Cd fyyy 13 L B2 Cd fyzz 14 L B1 Cd px 15 L B1 Cd dxz 16 L B1 Cd fxxx 17 L B1 Cd fxyy 18 L B1 Cd fxzz 19 L A2 Cd dxy 20 L A2 Cd fxyz * Small components: 35 21 S A1 Cd s 22 S A1 Cd pz 23 S A1 Cd dxx 24 S A1 Cd dyy 25 S A1 Cd dzz 26 S A1 Cd fxxz 27 S A1 Cd fyyz 28 S A1 Cd fzzz 29 S A1 Cd g400 30 S A1 Cd g220 31 S A1 Cd g202 32 S A1 Cd g040 33 S A1 Cd g022 34 S A1 Cd g004 35 S B2 Cd py 36 S B2 Cd dyz 37 S B2 Cd fxxy 38 S B2 Cd fyyy 39 S B2 Cd fyzz 40 S B2 Cd g211 41 S B2 Cd g031 42 S B2 Cd g013 43 S B1 Cd px 44 S B1 Cd dxz 45 S B1 Cd fxxx 46 S B1 Cd fxyy 47 S B1 Cd fxzz 48 S B1 Cd g301 49 S B1 Cd g121 50 S B1 Cd g103 51 S A2 Cd dxy 52 S A2 Cd fxyz 53 S A2 Cd g310 54 S A2 Cd g130 55 S A2 Cd g112 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 270 150 150 65 Number of large orbitals in each symmetry: 90 43 43 17 Number of small orbitals in each symmetry: 180 107 107 48 * Large component functions Symmetry A1 ( 1) 23 functions: Cd s 16 functions: Cd pz 12 functions: Cd dxx 12 functions: Cd dyy 12 functions: Cd dzz 5 functions: Cd fxxz 5 functions: Cd fyyz 5 functions: Cd fzzz Symmetry B2 ( 2) 16 functions: Cd py 12 functions: Cd dyz 5 functions: Cd fxxy 5 functions: Cd fyyy 5 functions: Cd fyzz Symmetry B1 ( 3) 16 functions: Cd px 12 functions: Cd dxz 5 functions: Cd fxxx 5 functions: Cd fxyy 5 functions: Cd fxzz Symmetry A2 ( 4) 12 functions: Cd dxy 5 functions: Cd fxyz * Small component functions Symmetry A1 ( 1) 16 functions: Cd s 35 functions: Cd pz 21 functions: Cd dxx 21 functions: Cd dyy 21 functions: Cd dzz 12 functions: Cd fxxz 12 functions: Cd fyyz 12 functions: Cd fzzz 5 functions: Cd g400 5 functions: Cd g220 5 functions: Cd g202 5 functions: Cd g040 5 functions: Cd g022 5 functions: Cd g004 Symmetry B2 ( 2) 35 functions: Cd py 21 functions: Cd dyz 12 functions: Cd fxxy 12 functions: Cd fyyy 12 functions: Cd fyzz 5 functions: Cd g211 5 functions: Cd g031 5 functions: Cd g013 Symmetry B1 ( 3) 35 functions: Cd px 21 functions: Cd dxz 12 functions: Cd fxxx 12 functions: Cd fxyy 12 functions: Cd fxzz 5 functions: Cd g301 5 functions: Cd g121 5 functions: Cd g103 Symmetry A2 ( 4) 21 functions: Cd dxy 12 functions: Cd fxyz 5 functions: Cd g310 5 functions: Cd g130 5 functions: Cd g112 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Dirac-Coulomb Hamiltonian * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 1 - SS-integrals: 1 - GT-integrals: 0 * Basis set: - uncontracted large component basis set - uncontracted small component basis set Information about the restricted kinetic balance scheme: * Default RKB projection: 1: Pre-projection in scalar basis 2: Removal of unphysical solutions (via diagonalization of free particle Hamiltonian) ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): HF Wave function jobs in execution order (expanded): * Hartree-Fock calculation =========================================================================== *SCF: Set-up for Hartree-Fock calculation: =========================================================================== * Number of fermion irreps: 1 * Closed shell SCF calculation with 46 electrons in 23 orbitals. * Sum of atomic potentials used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF * Scaling of active-active block correction to open shell Fock operator 0.500000 to improve convergence (default value). The final open-shell orbital energies are recalculated with 1.0 scaling, such that all occupied orbital energies correspond to Koopmans' theorem ionization energies. ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-09 Allowed convergence:1.000D-08 ***** 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 : 50 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. SL-integrals below SCF convergence 1.0D-02 SS-integrals below SCF convergence 1.0D-04 ---> this is default setting from Hamiltonian input ***** 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 E1 :1..100 * Print level: 1 *************************************************************************** ***************************** Property module ***************************** *************************************************************************** * Print level: 0 * Input label: **PROPE * Properties calculated for the following wave functions: 1: DHF These initial settings of center and origins might be changed later: * Operator center (a.u.): 0.0000000000 0.0000000000 0.0000000000 * Gauge origin (a.u.): 0.0000000000 0.0000000000 0.0000000000 * Dipole origin (a.u.): 0.0000000000 0.0000000000 0.0000000000 =========================================================================== EXPINP: Expectation values =========================================================================== * The following expectation values will be calculated: 1 CM010203 B1 T+ ........................................................................... Operator type DIAGONAL : scalar operator Labels and factors : CM010203 +00+ 1.0000000000000 (real) ........................................................................... --------------------------------------------------------------------------- =========================================================================== Magnetic properties: =========================================================================== =========================================================================== TRPINP: Property integral transformation =========================================================================== * Print level: 0 *The following operators will be transformed: 1 XDIPLEN B1 T+ ........................................................................... Operator type DIAGONAL : scalar operator Labels and factors : XDIPLEN +00+ 1.0000000000000 (real) ........................................................................... 2 YDIPLEN B2 T+ ........................................................................... Operator type DIAGONAL : scalar operator Labels and factors : YDIPLEN +00+ 1.0000000000000 (real) ........................................................................... 3 ZDIPLEN A1 T+ ........................................................................... Operator type DIAGONAL : scalar operator Labels and factors : ZDIPLEN +00+ 1.0000000000000 (real) ........................................................................... 4 CM010203 B1 T+ ........................................................................... Operator type DIAGONAL : scalar operator Labels and factors : CM010203 +00+ 1.0000000000000 (real) ........................................................................... --------------------------------------------------------------------------- =========================================================================== TRAINP: Set-up for index transformation =========================================================================== * General print level : 0 * Electronic orbitals only. * Total active space. Fermion ircop:E1 No explicit orbitals specified * Set-up for 2-index transformation * Active spaces: Fermion ircop:E1 No explicit orbitals specified for index 1 No explicit orbitals specified for index 2 * Set-up for 4-index transformation * Following scheme : 6 - write half-transformed integrals (ij|rs) to disk - sorting of intermediate 1HT integrals is disabled * Screening threshold :1.00E-14 * MO integral threshold :1.00E-14 * Gaunt Integrals not transformed. * 4-index transformed integrals written to file. * Active spaces: Fermion ircop:E1 No explicit orbitals specified for index 1 No explicit orbitals specified for index 2 No explicit orbitals specified for index 3 No explicit orbitals specified for index 4 ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* Nuclear contribution to dipole moments -------------------------------------- au Debye z 0.00000000 0.00000000 1 Debye = 2.54177000 a.u. Total time used in ONEGEN (CPU) 0.22979000s and (WALL) 0.24440408s Generating Lowdin canonical matrix: ----------------------------------- L A1 * Deleted: 17(Proj: 17, Lindep: 0) Smin: 0.54E-03 L B2 * Deleted: 5(Proj: 5, Lindep: 0) Smin: 0.54E-02 L B1 * Deleted: 5(Proj: 5, Lindep: 0) Smin: 0.54E-02 L A2 * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.15E-01 S A1 * Deleted: 48(Proj: 48, Lindep: 0) Smin: 0.42E-06 S B2 * Deleted: 17(Proj: 17, Lindep: 0) Smin: 0.42E-06 S B1 * Deleted: 17(Proj: 17, Lindep: 0) Smin: 0.42E-06 S A2 * Deleted: 5(Proj: 5, Lindep: 0) Smin: 0.49E-04 Output from MODHAM ------------------ * Applied strict kinetic balance ! * Applied SL-regrouping on AO2MO tranf.matrix in SLSORT. ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** No. of positive energy orbitals (NESH): 166 No. of negative energy orbitals (NPSH): 166 Total no. of orbitals (NORB): 332 >>> CPU time used in PAMSET is 0.33 seconds >>> WALL time used in PAMSET is 0.36 seconds **************************************************************************** ************************* Hartree-Fock calculation ************************* **************************************************************************** *** INFO *** No trial vectors found. Using bare nucleus approximation for initial trial vectors. Improved by a sum of atomic screening potentials. ########## START ITERATION NO. 1 ########## Mon May 18 23:07:21 2020 E_HOMO...E_LUMO, symmetry 1: 189 -0.42367 190 -0.22731 => Calculating sum of orbital energies It. 1 -3371.290036237 0.00D+00 0.00D+00 0.00D+00 0.87929400s Atom. scrpot Mon May 18 ########## START ITERATION NO. 2 ########## Mon May 18 23:07:22 2020 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.97% 27.92% 4.09% 6.09% 0.47658014s >>> CPU time used in SO Fock is 1.07 seconds >>> WALL time used in SO Fock is 1.07 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.68287 190 -0.68063 >>> Total wall time: 1.16068292s, and total CPU time : 1.15555900s ########## END ITERATION NO. 2 ########## Mon May 18 23:07:23 2020 It. 2 -5618.881830849 2.25D+03 -2.39D+02 9.68D+01 1.16068292s LL Mon May 18 ########## START ITERATION NO. 3 ########## Mon May 18 23:07:23 2020 3 *** Differential density matrix. DCOVLP = 1.0111 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.97% 31.38% 3.30% 5.30% 0.47451305s >>> CPU time used in SO Fock is 0.48 seconds >>> WALL time used in SO Fock is 0.48 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.36593 190 -0.60720 >>> Total wall time: 0.57999396s, and total CPU time : 0.57467200s ########## END ITERATION NO. 3 ########## Mon May 18 23:07:23 2020 It. 3 -5619.156694191 2.75D-01 2.21D+00 2.20D+00 DIIS 2 0.57999396s LL Mon May 18 ########## START ITERATION NO. 4 ########## Mon May 18 23:07:23 2020 4 *** Differential density matrix. DCOVLP = 0.9769 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.97% 32.23% 3.58% 5.29% 0.47511101s >>> CPU time used in SO Fock is 0.49 seconds >>> WALL time used in SO Fock is 0.49 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.49520 190 -0.62977 >>> Total wall time: 0.58735800s, and total CPU time : 0.58215500s ########## END ITERATION NO. 4 ########## Mon May 18 23:07:24 2020 It. 4 -5619.199731869 4.30D-02 -1.05D+00 1.22D+00 DIIS 3 0.58735800s LL Mon May 18 ########## START ITERATION NO. 5 ########## Mon May 18 23:07:24 2020 5 *** Differential density matrix. DCOVLP = 1.0090 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.94% 33.62% 3.32% 5.09% 0.46882391s >>> CPU time used in SO Fock is 0.48 seconds >>> WALL time used in SO Fock is 0.48 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.47936 190 -0.62592 >>> Total wall time: 0.57744718s, and total CPU time : 0.57223500s ########## END ITERATION NO. 5 ########## Mon May 18 23:07:25 2020 It. 5 -5619.236285402 3.66D-02 4.48D-01 8.62D-02 DIIS 4 0.57744718s LL Mon May 18 ########## START ITERATION NO. 6 ########## Mon May 18 23:07:25 2020 6 *** Differential density matrix. DCOVLP = 0.9989 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.47% 37.50% 3.69% 6.03% 0.45808387s >>> CPU time used in SO Fock is 0.47 seconds >>> WALL time used in SO Fock is 0.47 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.48002 190 -0.62586 >>> Total wall time: 0.56667805s, and total CPU time : 0.56141600s ########## END ITERATION NO. 6 ########## Mon May 18 23:07:25 2020 It. 6 -5619.236588796 3.03D-04 -3.51D-02 4.92D-03 DIIS 5 0.56667805s LL Mon May 18 ########## START ITERATION NO. 7 ########## Mon May 18 23:07:25 2020 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.47% 27.36% 5.01% 7.81% 0.47234917s SOfock:SL 1.00D-12 7.32% 33.88% 5.72% 15.41% 4.34299374s >>> CPU time used in SO Fock is 4.84 seconds >>> WALL time used in SO Fock is 4.84 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.30423 190 -0.55457 >>> Total wall time: 4.91682386s, and total CPU time : 4.91712800s ########## END ITERATION NO. 7 ########## Mon May 18 23:07:30 2020 It. 7 -5592.414364213 -2.68D+01 2.79D+02 9.88D+01 4.91682386s LL SL Mon May 18 ########## START ITERATION NO. 8 ########## Mon May 18 23:07:30 2020 8 *** Differential density matrix. DCOVLP = 0.9917 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.47% 31.78% 4.34% 6.88% 0.46525764s SOfock:SL 1.00D-12 7.66% 39.98% 4.67% 16.02% 4.22224236s >>> CPU time used in SO Fock is 4.70 seconds >>> WALL time used in SO Fock is 4.70 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.46045 190 -0.58132 >>> Total wall time: 4.77887106s, and total CPU time : 4.77908400s ########## END ITERATION NO. 8 ########## Mon May 18 23:07:35 2020 It. 8 -5592.536845561 1.22D-01 -2.62D+00 1.56D+00 DIIS 2 4.77887106s LL SL Mon May 18 ########## START ITERATION NO. 9 ########## Mon May 18 23:07:35 2020 9 *** Differential density matrix. DCOVLP = 1.0103 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.47% 32.41% 4.81% 7.42% 0.46183586s SOfock:SL 1.00D-12 7.81% 40.77% 4.66% 15.77% 4.19135475s >>> CPU time used in SO Fock is 4.67 seconds >>> WALL time used in SO Fock is 4.67 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.37412 190 -0.56550 >>> Total wall time: 4.75702381s, and total CPU time : 4.75731300s ########## END ITERATION NO. 9 ########## Mon May 18 23:07:40 2020 It. 9 -5592.558666197 2.18D-02 8.85D-01 7.49D-01 DIIS 3 4.75702381s LL SL Mon May 18 ########## START ITERATION NO. 10 ########## Mon May 18 23:07:40 2020 10 *** Differential density matrix. DCOVLP = 0.9936 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.78% 34.54% 3.42% 4.91% 0.46911430s SOfock:SL 1.00D-12 7.42% 42.82% 4.05% 14.95% 4.19738007s >>> CPU time used in SO Fock is 4.67 seconds >>> WALL time used in SO Fock is 4.67 seconds DEBUG in DHFCNV: ITDIIS= 4 grad=-0.176D-01 round,noswit= F F DIIS aborted because of the last two iterations the lowest energy has the largest gradient and DIIS minimizes gradient !!! E_HOMO...E_LUMO, symmetry 1: 189 -1.37958 190 -0.56645 >>> Total wall time: 4.75676894s, and total CPU time : 4.75705000s ########## END ITERATION NO. 10 ########## Mon May 18 23:07:44 2020 It. 10 -5592.574040786 1.54D-02 -3.61D-01 7.58D-02 DAMP 25% 4.75676894s LL SL Mon May 18 ########## START ITERATION NO. 11 ########## Mon May 18 23:07:44 2020 11 *** Differential density matrix. DCOVLP = 1.0003 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.94% 40.00% 2.74% 4.04% 0.45967674s SOfock:SL 1.00D-12 7.66% 50.17% 3.11% 13.22% 4.10682106s >>> CPU time used in SO Fock is 4.57 seconds >>> WALL time used in SO Fock is 4.57 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38904 190 -0.56811 >>> Total wall time: 4.65667892s, and total CPU time : 4.65699200s ########## END ITERATION NO. 11 ########## Mon May 18 23:07:49 2020 It. 11 -5592.574189638 1.49D-04 -8.44D-02 7.25D-02 DAMP 25% 4.65667892s LL SL Mon May 18 ########## START ITERATION NO. 12 ########## Mon May 18 23:07:49 2020 12 *** Differential density matrix. DCOVLP = 1.0007 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.31% 37.78% 3.46% 5.58% 0.45959282s SOfock:SL 1.00D-12 7.99% 48.01% 3.59% 13.97% 4.11640930s >>> CPU time used in SO Fock is 4.59 seconds >>> WALL time used in SO Fock is 4.58 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38601 190 -0.56754 >>> Total wall time: 4.66883302s, and total CPU time : 4.66901800s ########## END ITERATION NO. 12 ########## Mon May 18 23:07:54 2020 It. 12 -5592.574333416 1.44D-04 1.83D-02 1.61D-02 DIIS 2 4.66883302s LL SL Mon May 18 ########## START ITERATION NO. 13 ########## Mon May 18 23:07:54 2020 13 *** Differential density matrix. DCOVLP = 0.9998 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.92% 40.51% 3.89% 5.59% 0.45339203s SOfock:SL 1.00D-12 7.77% 51.46% 3.43% 13.20% 4.07594299s >>> CPU time used in SO Fock is 4.54 seconds >>> WALL time used in SO Fock is 4.54 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56769 >>> Total wall time: 4.62049103s, and total CPU time : 4.62073800s ########## END ITERATION NO. 13 ########## Mon May 18 23:07:58 2020 It. 13 -5592.574342462 9.05D-06 -1.06D-02 6.34D-03 DIIS 3 4.62049103s LL SL Mon May 18 ########## START ITERATION NO. 14 ########## Mon May 18 23:07:58 2020 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.78% 28.40% 4.02% 5.64% 0.47918320s SOfock:SL 1.00D-12 6.70% 34.32% 5.26% 15.05% 4.37813187s SOfock:SS 1.00D-12 18.15% 36.44% 8.31% 14.54% 10.35824966s >>> CPU time used in SO Fock is 15.24 seconds >>> WALL time used in SO Fock is 15.24 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38667 190 -0.56763 >>> Total wall time: 15.31953001s, and total CPU time : 15.32061000s ########## END ITERATION NO. 14 ########## Mon May 18 23:08:14 2020 It. 14 -5592.451049861 -1.23D-01 4.84D+00 9.82D-01 15.31953001s LL SL SS Mon May 18 ########## START ITERATION NO. 15 ########## Mon May 18 23:08:14 2020 15 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.35% 43.46% 3.16% 5.11% 0.44953537s SOfock:SL 1.00D-12 8.35% 53.85% 2.87% 12.69% 4.02440643s SOfock:SS 1.00D-12 29.92% 48.86% 5.85% 11.26% 8.29354858s >>> CPU time used in SO Fock is 12.78 seconds >>> WALL time used in SO Fock is 12.77 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38710 190 -0.56769 >>> Total wall time: 12.85850191s, and total CPU time : 12.85933100s ########## END ITERATION NO. 15 ########## Mon May 18 23:08:26 2020 It. 15 -5592.451055739 5.88D-06 -1.73D-02 7.67D-03 DIIS 2 12.85850191s LL SL SS Mon May 18 ########## START ITERATION NO. 16 ########## Mon May 18 23:08:26 2020 16 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.28% 45.96% 2.16% 3.37% 0.45646667s SOfock:SL 1.00D-12 8.20% 55.48% 2.34% 11.95% 4.00685120s SOfock:SS 1.00D-12 30.43% 50.56% 5.54% 10.78% 8.14947510s >>> CPU time used in SO Fock is 12.63 seconds >>> WALL time used in SO Fock is 12.63 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38680 190 -0.56764 >>> Total wall time: 12.71371317s, and total CPU time : 12.71461200s ########## END ITERATION NO. 16 ########## Mon May 18 23:08:39 2020 It. 16 -5592.451056069 3.31D-07 3.42D-03 2.80D-03 DIIS 3 12.71371317s LL SL SS Mon May 18 ########## START ITERATION NO. 17 ########## Mon May 18 23:08:39 2020 17 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.35% 45.89% 3.07% 4.91% 0.44393921s SOfock:SL 1.00D-12 8.69% 57.07% 2.54% 11.87% 3.97496796s SOfock:SS 1.00D-12 31.72% 51.82% 5.30% 10.54% 7.95969391s >>> CPU time used in SO Fock is 12.39 seconds >>> WALL time used in SO Fock is 12.39 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38689 190 -0.56766 >>> Total wall time: 12.47141004s, and total CPU time : 12.47229500s ########## END ITERATION NO. 17 ########## Mon May 18 23:08:52 2020 It. 17 -5592.451056240 1.70D-07 -1.40D-03 4.89D-04 DIIS 4 12.47141004s LL SL SS Mon May 18 ########## START ITERATION NO. 18 ########## Mon May 18 23:08:52 2020 18 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.97% 50.72% 1.93% 2.95% 0.44362640s SOfock:SL 1.00D-12 9.53% 60.84% 1.86% 10.74% 3.90118408s SOfock:SS 1.00D-12 33.84% 54.06% 4.79% 10.14% 7.58065796s >>> CPU time used in SO Fock is 11.93 seconds >>> WALL time used in SO Fock is 11.93 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 12.01680589s, and total CPU time : 12.01766600s ########## END ITERATION NO. 18 ########## Mon May 18 23:09:04 2020 It. 18 -5592.451056250 1.08D-08 2.58D-04 4.11D-05 DIIS 5 12.01680589s LL SL SS Mon May 18 ########## START ITERATION NO. 19 ########## Mon May 18 23:09:04 2020 19 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.89% 57.75% 1.48% 2.00% 0.43438721s SOfock:SL 1.00D-12 11.08% 66.24% 1.32% 9.71% 3.76100922s SOfock:SS 1.00D-12 36.91% 56.31% 4.10% 10.15% 7.17068481s >>> CPU time used in SO Fock is 11.37 seconds >>> WALL time used in SO Fock is 11.37 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 11.45773411s, and total CPU time : 11.45858100s ########## END ITERATION NO. 19 ########## Mon May 18 23:09:15 2020 It. 19 -5592.451056251 1.15D-10 -2.07D-05 2.18D-06 DIIS 6 11.45773411s LL SL SS Mon May 18 ########## START ITERATION NO. 20 ########## Mon May 18 23:09:15 2020 20 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.71% 66.35% 1.03% 1.43% 0.41507721s SOfock:SL 1.00D-12 13.22% 71.20% 0.81% 8.93% 3.57681274s SOfock:SS 1.00D-12 41.70% 55.39% 3.37% 10.46% 6.62673187s >>> CPU time used in SO Fock is 10.63 seconds >>> WALL time used in SO Fock is 10.63 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 10.71117616s, and total CPU time : 10.71193300s ########## END ITERATION NO. 20 ########## Mon May 18 23:09:26 2020 It. 20 -5592.451056251 1.73D-11 2.65D-07 3.20D-07 DIIS 7 10.71117616s LL SL SS Mon May 18 ########## START ITERATION NO. 21 ########## Mon May 18 23:09:26 2020 21 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 5.59% 72.22% 0.65% 1.22% 0.40187836s SOfock:SL 1.00D-12 17.04% 72.40% 0.46% 9.39% 3.36379242s SOfock:SS 1.00D-12 49.24% 49.83% 2.65% 11.40% 5.88192749s >>> CPU time used in SO Fock is 9.66 seconds >>> WALL time used in SO Fock is 9.66 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 9.74035597s, and total CPU time : 9.74101300s ########## END ITERATION NO. 21 ########## Mon May 18 23:09:36 2020 It. 21 -5592.451056251 -4.09D-11 -2.75D-08 2.78D-08 DIIS 8 9.74035597s LL SL SS Mon May 18 ########## START ITERATION NO. 22 ########## Mon May 18 23:09:36 2020 22 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 7.53% 77.66% 0.45% 0.89% 0.38330078s SOfock:SL 1.00D-12 20.84% 72.55% 0.19% 11.14% 3.20100403s SOfock:SS 1.00D-12 61.24% 38.50% 2.56% 13.95% 4.84051514s >>> CPU time used in SO Fock is 8.44 seconds >>> WALL time used in SO Fock is 8.44 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 8.52986312s, and total CPU time : 8.53046000s ########## END ITERATION NO. 22 ########## Mon May 18 23:09:44 2020 It. 22 -5592.451056251 -6.37D-12 8.15D-09 3.64D-09 DIIS 2 8.52986312s LL SL SS Mon May 18 ########## START ITERATION NO. 23 ########## Mon May 18 23:09:44 2020 23 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 12.39% 80.70% 0.18% 0.60% 0.36076355s SOfock:SL 1.00D-12 26.70% 69.69% 0.09% 16.92% 2.97241211s SOfock:SS 1.00D-12 90.92% 9.07% 0.28% 5.87% 1.81231689s >>> CPU time used in SO Fock is 5.15 seconds >>> WALL time used in SO Fock is 5.15 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 5.23741794s, and total CPU time : 5.23772200s ########## END ITERATION NO. 23 ########## Mon May 18 23:09:49 2020 It. 23 -5592.451056251 1.11D-10 -1.19D-08 4.15D-09 DAMP 25% 5.23741794s LL SL SS Mon May 18 ########## START ITERATION NO. 24 ########## Mon May 18 23:09:49 2020 24 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 13.17% 80.48% 0.14% 0.44% 0.35510254s SOfock:SL 1.00D-12 27.88% 68.79% 0.12% 17.68% 2.93031311s SOfock:SS 1.00D-12 98.49% 1.51% 0.05% 1.00% 0.93298340s >>> CPU time used in SO Fock is 4.23 seconds >>> WALL time used in SO Fock is 4.23 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.30913806s, and total CPU time : 4.30940600s ########## END ITERATION NO. 24 ########## Mon May 18 23:09:54 2020 It. 24 -5592.451056251 -3.55D-11 4.49D-09 4.65D-09 DAMP 25% 4.30913806s LL SL SS Mon May 18 ########## START ITERATION NO. 25 ########## Mon May 18 23:09:54 2020 25 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 11.41% 81.90% 0.09% 0.41% 0.36151123s SOfock:SL 1.00D-12 25.32% 70.98% 0.12% 16.88% 3.03326416s SOfock:SS 1.00D-12 96.52% 3.48% 0.14% 2.33% 1.18368530s >>> CPU time used in SO Fock is 4.59 seconds >>> WALL time used in SO Fock is 4.59 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.66955709s, and total CPU time : 4.66983700s ########## END ITERATION NO. 25 ########## Mon May 18 23:09:58 2020 It. 25 -5592.451056251 -7.55D-11 -3.27D-09 2.30D-09 DAMP 25% 4.66955709s LL SL SS Mon May 18 ########## START ITERATION NO. 26 ########## Mon May 18 23:09:58 2020 26 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 13.66% 80.88% 0.09% 0.40% 0.35256958s SOfock:SL 1.00D-12 27.20% 69.82% 0.13% 17.56% 2.96374512s SOfock:SS 1.00D-12 98.38% 1.62% 0.06% 1.12% 0.93179321s >>> CPU time used in SO Fock is 4.26 seconds >>> WALL time used in SO Fock is 4.26 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.34056997s, and total CPU time : 4.34078600s ########## END ITERATION NO. 26 ########## Mon May 18 23:10:03 2020 It. 26 -5592.451056250 -4.27D-11 1.52D-08 2.14D-09 DAMP 25% 4.34056997s LL SL SS Mon May 18 ########## START ITERATION NO. 27 ########## Mon May 18 23:10:03 2020 27 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 13.77% 81.00% 0.21% 0.40% 0.35418701s SOfock:SL 1.00D-12 27.88% 69.29% 0.12% 17.42% 2.94000244s SOfock:SS 1.00D-12 98.16% 1.84% 0.55% 0.47% 0.94113159s >>> CPU time used in SO Fock is 4.24 seconds >>> WALL time used in SO Fock is 4.24 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.32631421s, and total CPU time : 4.32651900s ########## END ITERATION NO. 27 ########## Mon May 18 23:10:07 2020 It. 27 -5592.451056251 1.17D-10 8.68D-09 3.02D-09 DAMP 25% 4.32631421s LL SL SS Mon May 18 ########## START ITERATION NO. 28 ########## Mon May 18 23:10:07 2020 28 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 14.64% 80.33% 0.16% 0.46% 0.35020447s SOfock:SL 1.00D-12 27.97% 69.41% 0.06% 17.26% 2.97088623s SOfock:SS 1.00D-12 98.93% 1.07% 0.05% 0.33% 0.84429932s >>> CPU time used in SO Fock is 4.17 seconds >>> WALL time used in SO Fock is 4.17 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.25734305s, and total CPU time : 4.25758500s ########## END ITERATION NO. 28 ########## Mon May 18 23:10:11 2020 It. 28 -5592.451056251 -6.18D-11 -6.46D-09 2.03D-09 DAMP 25% 4.25734305s LL SL SS Mon May 18 ########## START ITERATION NO. 29 ########## Mon May 18 23:10:11 2020 29 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 15.69% 79.54% 0.14% 0.38% 0.36329651s SOfock:SL 1.00D-12 28.67% 68.85% 0.07% 17.74% 2.88275146s SOfock:SS 1.00D-12 99.24% 0.76% 0.00% 0.37% 0.81536865s >>> CPU time used in SO Fock is 4.07 seconds >>> WALL time used in SO Fock is 4.07 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.15624189s, and total CPU time : 4.15648100s ########## END ITERATION NO. 29 ########## Mon May 18 23:10:15 2020 It. 29 -5592.451056251 1.56D-10 1.64D-08 2.27D-09 DAMP 25% 4.15624189s LL SL SS Mon May 18 ########## START ITERATION NO. 30 ########## Mon May 18 23:10:15 2020 30 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 13.09% 81.22% 0.08% 0.52% 0.35491943s SOfock:SL 1.00D-12 26.22% 70.65% 0.08% 17.84% 3.00698853s SOfock:SS 1.00D-12 97.90% 2.10% 0.05% 1.37% 0.99519348s >>> CPU time used in SO Fock is 4.37 seconds >>> WALL time used in SO Fock is 4.36 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.44789886s, and total CPU time : 4.44816800s ########## END ITERATION NO. 30 ########## Mon May 18 23:10:20 2020 It. 30 -5592.451056251 -5.46D-12 -1.53D-08 2.27D-09 DAMP 25% 4.44789886s LL SL SS Mon May 18 ########## START ITERATION NO. 31 ########## Mon May 18 23:10:20 2020 31 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 13.39% 80.55% 0.10% 0.45% 0.35194397s SOfock:SL 1.00D-12 27.87% 68.96% 0.07% 17.39% 2.94953918s SOfock:SS 1.00D-12 98.49% 1.51% 0.00% 0.83% 0.92391968s >>> CPU time used in SO Fock is 4.23 seconds >>> WALL time used in SO Fock is 4.23 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.31614494s, and total CPU time : 4.31636900s ########## END ITERATION NO. 31 ########## Mon May 18 23:10:24 2020 It. 31 -5592.451056251 8.82D-11 2.01D-08 1.98D-09 DAMP 25% 4.31614494s LL SL SS Mon May 18 ########## START ITERATION NO. 32 ########## Mon May 18 23:10:24 2020 32 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 13.24% 80.44% 0.16% 0.52% 0.35464478s SOfock:SL 1.00D-12 27.44% 69.61% 0.04% 16.95% 2.95362854s SOfock:SS 1.00D-12 97.48% 2.52% 0.08% 1.66% 1.06611633s >>> CPU time used in SO Fock is 4.38 seconds >>> WALL time used in SO Fock is 4.38 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.46484303s, and total CPU time : 4.46511800s ########## END ITERATION NO. 32 ########## Mon May 18 23:10:29 2020 It. 32 -5592.451056251 2.73D-12 -6.68D-09 3.14D-09 DAMP 25% 4.46484303s LL SL SS Mon May 18 ########## START ITERATION NO. 33 ########## Mon May 18 23:10:29 2020 33 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 14.10% 79.67% 0.12% 0.39% 0.35276794s SOfock:SL 1.00D-12 27.24% 69.74% 0.07% 17.37% 2.95971680s SOfock:SS 1.00D-12 98.40% 1.60% 0.06% 1.16% 0.93286133s >>> CPU time used in SO Fock is 4.25 seconds >>> WALL time used in SO Fock is 4.25 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.33612108s, and total CPU time : 4.33635300s ########## END ITERATION NO. 33 ########## Mon May 18 23:10:33 2020 It. 33 -5592.451056251 -1.18D-11 4.08D-09 2.65D-09 DAMP 25% 4.33612108s LL SL SS Mon May 18 ########## START ITERATION NO. 34 ########## Mon May 18 23:10:33 2020 34 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 13.02% 81.33% 0.12% 0.56% 0.35476685s SOfock:SL 1.00D-12 28.38% 68.73% 0.07% 18.34% 2.91879272s SOfock:SS 1.00D-12 98.42% 1.58% 0.04% 0.95% 0.92483521s >>> CPU time used in SO Fock is 4.21 seconds >>> WALL time used in SO Fock is 4.21 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.28885508s, and total CPU time : 4.28909200s ########## END ITERATION NO. 34 ########## Mon May 18 23:10:37 2020 It. 34 -5592.451056251 2.36D-11 -7.11D-09 2.73D-09 DAMP 25% 4.28885508s LL SL SS Mon May 18 ########## START ITERATION NO. 35 ########## Mon May 18 23:10:37 2020 35 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 14.88% 79.52% 0.31% 0.69% 0.34576416s SOfock:SL 1.00D-12 28.06% 69.32% 0.07% 17.34% 2.92117310s SOfock:SS 1.00D-12 97.46% 2.54% 0.12% 1.61% 1.04150391s >>> CPU time used in SO Fock is 4.32 seconds >>> WALL time used in SO Fock is 4.32 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.39915800s, and total CPU time : 4.39942000s ########## END ITERATION NO. 35 ########## Mon May 18 23:10:42 2020 It. 35 -5592.451056251 -9.46D-11 2.29D-09 2.43D-09 DAMP 25% 4.39915800s LL SL SS Mon May 18 ########## START ITERATION NO. 36 ########## Mon May 18 23:10:42 2020 36 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 13.48% 80.95% 0.12% 0.52% 0.35371399s SOfock:SL 1.00D-12 27.39% 69.65% 0.13% 18.01% 2.96064758s SOfock:SS 1.00D-12 97.75% 2.25% 0.12% 1.44% 1.02163696s >>> CPU time used in SO Fock is 4.34 seconds >>> WALL time used in SO Fock is 4.34 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.42658710s, and total CPU time : 4.42682600s ########## END ITERATION NO. 36 ########## Mon May 18 23:10:46 2020 It. 36 -5592.451056251 2.27D-10 -1.66D-08 2.92D-09 DAMP 25% 4.42658710s LL SL SS Mon May 18 ########## START ITERATION NO. 37 ########## Mon May 18 23:10:46 2020 37 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 14.24% 80.92% 0.12% 0.53% 0.35017395s SOfock:SL 1.00D-12 28.64% 68.89% 0.07% 18.61% 2.91168213s SOfock:SS 1.00D-12 98.23% 1.77% 0.04% 1.15% 0.95075989s >>> CPU time used in SO Fock is 4.22 seconds >>> WALL time used in SO Fock is 4.22 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.30376697s, and total CPU time : 4.30396000s ########## END ITERATION NO. 37 ########## Mon May 18 23:10:50 2020 It. 37 -5592.451056251 -4.37D-11 2.22D-08 2.92D-09 DAMP 25% 4.30376697s LL SL SS Mon May 18 ########## START ITERATION NO. 38 ########## Mon May 18 23:10:50 2020 38 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 15.60% 80.20% 0.09% 0.60% 0.34449768s SOfock:SL 1.00D-12 28.93% 68.73% 0.07% 19.64% 2.88619995s SOfock:SS 1.00D-12 98.74% 1.26% 0.02% 0.71% 0.88336182s >>> CPU time used in SO Fock is 4.12 seconds >>> WALL time used in SO Fock is 4.12 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.20467997s, and total CPU time : 4.20493100s ########## END ITERATION NO. 38 ########## Mon May 18 23:10:55 2020 It. 38 -5592.451056251 -3.82D-11 9.67D-09 2.00D-09 DAMP 25% 4.20467997s LL SL SS Mon May 18 ########## START ITERATION NO. 39 ########## Mon May 18 23:10:55 2020 39 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 14.49% 80.06% 0.11% 0.49% 0.35037231s SOfock:SL 1.00D-12 28.82% 68.38% 0.10% 18.31% 2.89097595s SOfock:SS 1.00D-12 97.74% 2.26% 0.09% 1.47% 1.02729797s >>> CPU time used in SO Fock is 4.28 seconds >>> WALL time used in SO Fock is 4.28 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.35926318s, and total CPU time : 4.35946900s ########## END ITERATION NO. 39 ########## Mon May 18 23:10:59 2020 It. 39 -5592.451056251 -5.46D-11 -3.57D-09 3.45D-09 DAMP 25% 4.35926318s LL SL SS Mon May 18 ########## START ITERATION NO. 40 ########## Mon May 18 23:10:59 2020 40 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 14.81% 80.06% 0.12% 0.58% 0.34321594s SOfock:SL 1.00D-12 28.79% 68.62% 0.04% 17.94% 2.90103149s SOfock:SS 1.00D-12 97.55% 2.45% 0.11% 1.59% 1.05737305s >>> CPU time used in SO Fock is 4.31 seconds >>> WALL time used in SO Fock is 4.31 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.39202309s, and total CPU time : 4.39229600s ########## END ITERATION NO. 40 ########## Mon May 18 23:11:03 2020 It. 40 -5592.451056251 -6.18D-11 -1.28D-08 2.30D-09 DAMP 25% 4.39202309s LL SL SS Mon May 18 ########## START ITERATION NO. 41 ########## Mon May 18 23:11:03 2020 41 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 12.98% 81.24% 0.12% 0.46% 0.35867310s SOfock:SL 1.00D-12 27.57% 69.38% 0.13% 17.18% 2.94044495s SOfock:SS 1.00D-12 98.28% 1.72% 0.13% 1.28% 0.94764709s >>> CPU time used in SO Fock is 4.25 seconds >>> WALL time used in SO Fock is 4.25 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.33736610s, and total CPU time : 4.33761000s ########## END ITERATION NO. 41 ########## Mon May 18 23:11:08 2020 It. 41 -5592.451056251 1.82D-11 -2.86D-08 2.63D-09 DAMP 25% 4.33736610s LL SL SS Mon May 18 ########## START ITERATION NO. 42 ########## Mon May 18 23:11:08 2020 42 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 14.64% 80.22% 0.09% 0.42% 0.34977722s SOfock:SL 1.00D-12 28.63% 68.61% 0.11% 17.62% 2.90255737s SOfock:SS 1.00D-12 98.54% 1.46% 0.14% 0.76% 0.88026428s >>> CPU time used in SO Fock is 4.14 seconds >>> WALL time used in SO Fock is 4.14 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.22262907s, and total CPU time : 4.22288500s ########## END ITERATION NO. 42 ########## Mon May 18 23:11:12 2020 It. 42 -5592.451056251 5.82D-11 -2.11D-08 2.79D-09 DAMP 25% 4.22262907s LL SL SS Mon May 18 ########## START ITERATION NO. 43 ########## Mon May 18 23:11:12 2020 43 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 15.25% 79.30% 0.13% 0.42% 0.34692383s SOfock:SL 1.00D-12 27.75% 69.53% 0.10% 16.35% 2.94129944s SOfock:SS 1.00D-12 97.37% 2.63% 0.10% 1.69% 1.06861877s >>> CPU time used in SO Fock is 4.37 seconds >>> WALL time used in SO Fock is 4.36 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.44772911s, and total CPU time : 4.44797600s ########## END ITERATION NO. 43 ########## Mon May 18 23:11:16 2020 It. 43 -5592.451056251 7.82D-11 -8.63D-09 3.08D-09 DAMP 25% 4.44772911s LL SL SS Mon May 18 ########## START ITERATION NO. 44 ########## Mon May 18 23:11:16 2020 44 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 15.93% 79.23% 0.23% 0.65% 0.34066772s SOfock:SL 1.00D-12 29.22% 68.38% 0.06% 18.30% 2.88092041s SOfock:SS 1.00D-12 98.24% 1.76% 0.05% 0.96% 0.95565796s >>> CPU time used in SO Fock is 4.19 seconds >>> WALL time used in SO Fock is 4.19 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.26797009s, and total CPU time : 4.26821700s ########## END ITERATION NO. 44 ########## Mon May 18 23:11:21 2020 It. 44 -5592.451056251 4.40D-10 -1.78D-08 1.99D-09 DAMP 25% 4.26797009s LL SL SS Mon May 18 ########## START ITERATION NO. 45 ########## Mon May 18 23:11:21 2020 45 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 13.35% 80.54% 0.14% 0.55% 0.35330200s SOfock:SL 1.00D-12 27.88% 69.01% 0.12% 16.99% 2.94145203s SOfock:SS 1.00D-12 96.82% 3.18% 0.13% 2.06% 1.13822937s >>> CPU time used in SO Fock is 4.44 seconds >>> WALL time used in SO Fock is 4.44 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.52400112s, and total CPU time : 4.52425200s ########## END ITERATION NO. 45 ########## Mon May 18 23:11:25 2020 It. 45 -5592.451056251 -5.73D-11 -1.25D-08 5.20D-09 DAMP 25% 4.52400112s LL SL SS Mon May 18 ########## START ITERATION NO. 46 ########## Mon May 18 23:11:25 2020 46 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 12.90% 80.67% 0.17% 0.47% 0.35482788s SOfock:SL 1.00D-12 27.11% 69.82% 0.12% 16.39% 2.95491028s SOfock:SS 1.00D-12 98.00% 2.00% 0.05% 1.28% 0.97625732s >>> CPU time used in SO Fock is 4.29 seconds >>> WALL time used in SO Fock is 4.29 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.37656713s, and total CPU time : 4.37683700s ########## END ITERATION NO. 46 ########## Mon May 18 23:11:30 2020 It. 46 -5592.451056252 2.28D-10 4.33D-09 2.51D-09 DAMP 25% 4.37656713s LL SL SS Mon May 18 ########## START ITERATION NO. 47 ########## Mon May 18 23:11:30 2020 47 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 17.86% 78.13% 0.25% 0.49% 0.33566284s SOfock:SL 1.00D-12 29.59% 68.35% 0.07% 19.15% 2.86386108s SOfock:SS 1.00D-12 99.04% 0.96% 0.04% 0.78% 0.83302307s >>> CPU time used in SO Fock is 4.05 seconds >>> WALL time used in SO Fock is 4.05 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.13552308s, and total CPU time : 4.13577500s ########## END ITERATION NO. 47 ########## Mon May 18 23:11:34 2020 It. 47 -5592.451056252 2.69D-10 1.15D-08 2.12D-09 DAMP 25% 4.13552308s LL SL SS Mon May 18 ########## START ITERATION NO. 48 ########## Mon May 18 23:11:34 2020 48 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 16.39% 78.19% 0.17% 0.63% 0.34042358s SOfock:SL 1.00D-12 29.77% 67.62% 0.04% 17.58% 2.86840820s SOfock:SS 1.00D-12 97.69% 2.31% 0.07% 1.47% 1.04611206s >>> CPU time used in SO Fock is 4.26 seconds >>> WALL time used in SO Fock is 4.26 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.34591198s, and total CPU time : 4.34613400s ########## END ITERATION NO. 48 ########## Mon May 18 23:11:38 2020 It. 48 -5592.451056252 2.46D-11 -6.92D-09 2.61D-09 DAMP 25% 4.34591198s LL SL SS Mon May 18 ########## START ITERATION NO. 49 ########## Mon May 18 23:11:38 2020 49 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 11.54% 82.26% 0.13% 0.50% 0.35934448s SOfock:SL 1.00D-12 27.49% 69.26% 0.10% 18.01% 2.94390869s SOfock:SS 1.00D-12 97.72% 2.28% 0.09% 1.45% 1.01785278s >>> CPU time used in SO Fock is 4.33 seconds >>> WALL time used in SO Fock is 4.33 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.41179109s, and total CPU time : 4.41202500s ########## END ITERATION NO. 49 ########## Mon May 18 23:11:42 2020 It. 49 -5592.451056252 2.21D-10 -9.12D-09 2.34D-09 DAMP 25% 4.41179109s LL SL SS Mon May 18 ########## START ITERATION NO. 50 ########## Mon May 18 23:11:42 2020 50 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 13.76% 80.48% 0.11% 0.48% 0.35021973s SOfock:SL 1.00D-12 27.50% 69.63% 0.08% 17.29% 2.95227051s SOfock:SS 1.00D-12 98.65% 1.35% 0.02% 0.69% 0.89346313s >>> CPU time used in SO Fock is 4.21 seconds >>> WALL time used in SO Fock is 4.20 seconds E_HOMO...E_LUMO, symmetry 1: 189 -1.38688 190 -0.56765 >>> Total wall time: 4.28771210s, and total CPU time : 4.28793500s ########## END ITERATION NO. 50 ########## Mon May 18 23:11:47 2020 It. 50 -5592.451056252 -6.37D-11 -7.52D-09 2.14D-09 DAMP 25% 4.28771210s LL SL SS Mon May 18 ** Exit SCF because maximum number of iterations reached. SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-09 Allowed convergence:1.000D-08 * 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 -3371.290036237 0.00D+00 0.00D+00 0.00D+00 0.87929400s Atom. scrpot Mon May 18 It. 2 -5618.881830849 2.25D+03 -2.39D+02 9.68D+01 1.16068292s LL Mon May 18 It. 3 -5619.156694191 2.75D-01 2.21D+00 2.20D+00 DIIS 2 0.57999396s LL Mon May 18 It. 4 -5619.199731869 4.30D-02 -1.05D+00 1.22D+00 DIIS 3 0.58735800s LL Mon May 18 It. 5 -5619.236285402 3.66D-02 4.48D-01 8.62D-02 DIIS 4 0.57744718s LL Mon May 18 It. 6 -5619.236588796 3.03D-04 -3.51D-02 4.92D-03 DIIS 5 0.56667805s LL Mon May 18 It. 7 -5592.414364213 -2.68D+01 2.79D+02 9.88D+01 4.91682386s LL SL Mon May 18 It. 8 -5592.536845561 1.22D-01 -2.62D+00 1.56D+00 DIIS 2 4.77887106s LL SL Mon May 18 It. 9 -5592.558666197 2.18D-02 8.85D-01 7.49D-01 DIIS 3 4.75702381s LL SL Mon May 18 It. 10 -5592.574040786 1.54D-02 -3.61D-01 7.58D-02 DAMP 25% 4.75676894s LL SL Mon May 18 It. 11 -5592.574189638 1.49D-04 -8.44D-02 7.25D-02 DAMP 25% 4.65667892s LL SL Mon May 18 It. 12 -5592.574333416 1.44D-04 1.83D-02 1.61D-02 DIIS 2 4.66883302s LL SL Mon May 18 It. 13 -5592.574342462 9.05D-06 -1.06D-02 6.34D-03 DIIS 3 4.62049103s LL SL Mon May 18 It. 14 -5592.451049861 -1.23D-01 4.84D+00 9.82D-01 15.31953001s LL SL SS Mon May 18 It. 15 -5592.451055739 5.88D-06 -1.73D-02 7.67D-03 DIIS 2 12.85850191s LL SL SS Mon May 18 It. 16 -5592.451056069 3.31D-07 3.42D-03 2.80D-03 DIIS 3 12.71371317s LL SL SS Mon May 18 It. 17 -5592.451056240 1.70D-07 -1.40D-03 4.89D-04 DIIS 4 12.47141004s LL SL SS Mon May 18 It. 18 -5592.451056250 1.08D-08 2.58D-04 4.11D-05 DIIS 5 12.01680589s LL SL SS Mon May 18 It. 19 -5592.451056251 1.15D-10 -2.07D-05 2.18D-06 DIIS 6 11.45773411s LL SL SS Mon May 18 It. 20 -5592.451056251 1.73D-11 2.65D-07 3.20D-07 DIIS 7 10.71117616s LL SL SS Mon May 18 It. 21 -5592.451056251 -4.09D-11 -2.75D-08 2.78D-08 DIIS 8 9.74035597s LL SL SS Mon May 18 It. 22 -5592.451056251 -6.37D-12 8.15D-09 3.64D-09 DIIS 2 8.52986312s LL SL SS Mon May 18 It. 23 -5592.451056251 1.11D-10 -1.19D-08 4.15D-09 DAMP 25% 5.23741794s LL SL SS Mon May 18 It. 24 -5592.451056251 -3.55D-11 4.49D-09 4.65D-09 DAMP 25% 4.30913806s LL SL SS Mon May 18 It. 25 -5592.451056251 -7.55D-11 -3.27D-09 2.30D-09 DAMP 25% 4.66955709s LL SL SS Mon May 18 It. 26 -5592.451056250 -4.27D-11 1.52D-08 2.14D-09 DAMP 25% 4.34056997s LL SL SS Mon May 18 It. 27 -5592.451056251 1.17D-10 8.68D-09 3.02D-09 DAMP 25% 4.32631421s LL SL SS Mon May 18 It. 28 -5592.451056251 -6.18D-11 -6.46D-09 2.03D-09 DAMP 25% 4.25734305s LL SL SS Mon May 18 It. 29 -5592.451056251 1.56D-10 1.64D-08 2.27D-09 DAMP 25% 4.15624189s LL SL SS Mon May 18 It. 30 -5592.451056251 -5.46D-12 -1.53D-08 2.27D-09 DAMP 25% 4.44789886s LL SL SS Mon May 18 It. 31 -5592.451056251 8.82D-11 2.01D-08 1.98D-09 DAMP 25% 4.31614494s LL SL SS Mon May 18 It. 32 -5592.451056251 2.73D-12 -6.68D-09 3.14D-09 DAMP 25% 4.46484303s LL SL SS Mon May 18 It. 33 -5592.451056251 -1.18D-11 4.08D-09 2.65D-09 DAMP 25% 4.33612108s LL SL SS Mon May 18 It. 34 -5592.451056251 2.36D-11 -7.11D-09 2.73D-09 DAMP 25% 4.28885508s LL SL SS Mon May 18 It. 35 -5592.451056251 -9.46D-11 2.29D-09 2.43D-09 DAMP 25% 4.39915800s LL SL SS Mon May 18 It. 36 -5592.451056251 2.27D-10 -1.66D-08 2.92D-09 DAMP 25% 4.42658710s LL SL SS Mon May 18 It. 37 -5592.451056251 -4.37D-11 2.22D-08 2.92D-09 DAMP 25% 4.30376697s LL SL SS Mon May 18 It. 38 -5592.451056251 -3.82D-11 9.67D-09 2.00D-09 DAMP 25% 4.20467997s LL SL SS Mon May 18 It. 39 -5592.451056251 -5.46D-11 -3.57D-09 3.45D-09 DAMP 25% 4.35926318s LL SL SS Mon May 18 It. 40 -5592.451056251 -6.18D-11 -1.28D-08 2.30D-09 DAMP 25% 4.39202309s LL SL SS Mon May 18 It. 41 -5592.451056251 1.82D-11 -2.86D-08 2.63D-09 DAMP 25% 4.33736610s LL SL SS Mon May 18 It. 42 -5592.451056251 5.82D-11 -2.11D-08 2.79D-09 DAMP 25% 4.22262907s LL SL SS Mon May 18 It. 43 -5592.451056251 7.82D-11 -8.63D-09 3.08D-09 DAMP 25% 4.44772911s LL SL SS Mon May 18 It. 44 -5592.451056251 4.40D-10 -1.78D-08 1.99D-09 DAMP 25% 4.26797009s LL SL SS Mon May 18 It. 45 -5592.451056251 -5.73D-11 -1.25D-08 5.20D-09 DAMP 25% 4.52400112s LL SL SS Mon May 18 It. 46 -5592.451056252 2.28D-10 4.33D-09 2.51D-09 DAMP 25% 4.37656713s LL SL SS Mon May 18 It. 47 -5592.451056252 2.69D-10 1.15D-08 2.12D-09 DAMP 25% 4.13552308s LL SL SS Mon May 18 It. 48 -5592.451056252 2.46D-11 -6.92D-09 2.61D-09 DAMP 25% 4.34591198s LL SL SS Mon May 18 It. 49 -5592.451056252 2.21D-10 -9.12D-09 2.34D-09 DAMP 25% 4.41179109s LL SL SS Mon May 18 It. 50 -5592.451056252 -6.37D-11 -7.52D-09 2.14D-09 DAMP 25% 4.28771210s LL SL SS Mon May 18 -------------------------------------------------------------------------------------------------------------------------------- * Desired convergence limit not reached after 50 iterations but the current convergence is acceptable. * Average elapsed time per iteration: No 2-ints : 0.87954879s LL : 0.69443202s LL SL : 4.73649866s LL SL SS : 6.17330310s TOTAL ENERGY ------------ Electronic energy : -5592.4510562519572 Other contributions to the total energy Nuclear repulsion energy : 0.0000000000000 Sum of all contributions to the energy Total energy : -5592.4510562519572 Eigenvalues ----------- * Fermion symmetry E1 * Closed shell, f = 1.0000 -988.040969844 ( 2) -150.478141712 ( 2) -139.693958337 ( 2) -132.590870594 ( 4) -29.994990783 ( 2) -25.629356592 ( 2) -24.321292201 ( 4) -16.677281766 ( 4) -16.414879173 ( 6) -5.420034675 ( 2) -3.951585484 ( 2) -3.727631492 ( 4) -1.416302446 ( 4) -1.386877275 ( 6) * Virtual eigenvalues, f = 0.0000 -0.567653337 ( 2) -0.386019680 ( 2) -0.376654374 ( 4) -0.231520222 ( 2) -0.205515684 ( 4) -0.204886752 ( 6) -0.177689654 ( 2) -0.174629193 ( 4) -0.124911327 ( 2) -0.123493091 ( 8) -0.123477160 ( 6) -0.096721493 ( 2) -0.095110842 ( 4) -0.069117860 ( 4) -0.067932837 ( 6) -0.051738624 ( 2) -0.045648309 ( 4) -0.039299656 ( 2) 0.014037546 ( 8) 0.014236098 ( 6) 0.473262668 ( 4) 0.480765108 ( 6) 0.721058321 ( 8) 0.723162330 ( 6) 2.030231730 ( 2) 2.178466914 ( 4) 2.506477074 ( 2) 2.764264447 ( 4) 2.794871084 ( 6) 2.881370374 ( 6) 2.884048390 ( 8) 10.225981209 ( 4) 10.315219417 ( 6) 13.564078007 ( 2) 14.197055723 ( 4) 18.975694128 ( 2) 29.732050979 ( 6) 29.846759043 ( 8) 32.033394455 ( 4) 32.283893018 ( 6) 54.552543708 ( 2) 56.690798091 ( 4) 83.124751389 ( 2) 92.496080694 ( 4) 93.225755531 ( 6) 185.910139895 ( 2) 192.633735480 ( 4) 259.598445296 ( 4) 262.005833822 ( 6) 279.635798339 ( 2) 577.782272462 ( 2) 598.572904029 ( 4) 754.613633186 ( 4) 764.060931586 ( 6) 828.889180832 ( 2) 1703.065602854 ( 2) 1772.742413164 ( 4) 2219.291032873 ( 2) 2509.729887829 ( 4) 2567.094453708 ( 6) 4940.024908447 ( 2) 5199.055731486 ( 4) 5353.882113980 ( 2) 11785.926927655 ( 2) 14448.191392994 ( 2) 15484.973471234 ( 4) 24055.817289798 ( 2) 45620.620383789 ( 2) 46534.512261010 ( 2) 50367.438783244 ( 4) 87597.685969818 ( 2) 164786.570259880 ( 2) 318129.369812832 ( 2) 649859.653054777 ( 2) 1502283.462522600 ( 2) * HOMO - LUMO gap: E(LUMO) : -0.56765334 au (symmetry E1 ) - E(HOMO) : -1.38687728 au (symmetry E1 ) ------------------------------------------ gap : 0.81922394 au ************************************************************************** ********************** Mulliken population analysis ********************** ************************************************************************** Fermion ircop E1 ---------------- Fermion ircop E1 ---------------- * Electronic eigenvalue no. 1: -988.04096984394 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd s A1 Cd _small B2 Cd _small B1 Cd _small ----------------------------------------------------------------------------------- alpha 0.9793 | 0.9690 0.0103 0.0000 0.0000 beta 0.0207 | 0.0000 0.0000 0.0103 0.0103 * Electronic eigenvalue no. 2: -150.47814171184 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd s A1 Cd _small B2 Cd _small B1 Cd _small ----------------------------------------------------------------------------------- alpha 0.9956 | 0.9935 0.0022 0.0000 0.0000 beta 0.0044 | 0.0000 0.0000 0.0022 0.0022 * Electronic eigenvalue no. 3: -139.69395833735 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px A1 Cd _small ----------------------------------------------------------------------------------- alpha 0.3377 | 0.3312 0.0000 0.0000 0.0065 beta 0.6623 | 0.0000 0.3312 0.3312 0.0000 * Electronic eigenvalue no. 4: -132.59087059391 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px A1 Cd _small B2 Cd _small B1 Cd _small ----------------------------------------------------------------------------------------------------------------- alpha 0.6414 | 0.6388 0.0000 0.0000 0.0025 0.0000 0.0000 beta 0.3586 | 0.0000 0.0709 0.2841 0.0000 0.0014 0.0022 * Electronic eigenvalue no. 5: -132.59087059390 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px A1 Cd _small B2 Cd _small B1 Cd _small A2 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.0286 | 0.0237 0.0000 0.0000 0.0025 0.0000 0.0000 0.0024 beta 0.9714 | 0.0000 0.5917 0.3784 0.0000 0.0011 0.0003 0.0000 * Electronic eigenvalue no. 6: -29.994990783038 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd s A1 Cd _small B2 Cd _small B1 Cd _small ----------------------------------------------------------------------------------- alpha 0.9988 | 0.9981 0.0006 0.0000 0.0000 beta 0.0012 | 0.0000 0.0000 0.0006 0.0006 * Electronic eigenvalue no. 7: -25.629356592178 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px A1 Cd _small ----------------------------------------------------------------------------------- alpha 0.3345 | 0.3327 0.0000 0.0000 0.0018 beta 0.6655 | 0.0000 0.3327 0.3327 0.0000 * Electronic eigenvalue no. 8: -24.321292201332 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px A1 Cd _small B2 Cd _small B1 Cd _small A2 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4340 | 0.4331 0.0000 0.0000 0.0007 0.0000 0.0000 0.0002 beta 0.5660 | 0.0000 0.5574 0.0078 0.0000 0.0007 0.0001 0.0000 * Electronic eigenvalue no. 9: -24.321292201319 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px A1 Cd _small B1 Cd _small A2 Cd _small ----------------------------------------------------------------------------------------------------------------- alpha 0.2336 | 0.2324 0.0000 0.0000 0.0007 0.0000 0.0005 beta 0.7664 | 0.0000 0.1081 0.6577 0.0000 0.0006 0.0000 * Electronic eigenvalue no. 10: -16.677281765584 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy B2 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7971 | 0.2136 0.1847 0.0011 0.0000 0.0000 0.3978 0.0000 beta 0.2029 | 0.0000 0.0000 0.0000 0.0789 0.1223 0.0000 0.0007 Gross | B1 Cd _small ----------------------- alpha | 0.0000 beta | 0.0009 * Electronic eigenvalue no. 11: -16.677281765558 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy A1 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4020 | 0.0526 0.0815 0.2652 0.0000 0.0000 0.0016 0.0011 beta 0.5980 | 0.0000 0.0000 0.0000 0.3204 0.2770 0.0000 0.0000 Gross | B2 Cd _small B1 Cd _small -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0003 0.0002 * Electronic eigenvalue no. 12: -16.414879173305 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy A1 Cd _small B2 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3484 | 0.0005 0.0004 0.0000 0.0000 0.3465 0.0003 0.0000 beta 0.6516 | 0.0000 0.0000 0.3414 0.3096 0.0000 0.0000 0.0003 Gross | B1 Cd _small A2 Cd _small -------------------------------------- alpha | 0.0000 0.0007 beta | 0.0003 0.0000 * Electronic eigenvalue no. 13: -16.414879173257 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy A1 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6051 | 0.0622 0.1428 0.3936 0.0000 0.0000 0.0059 0.0007 beta 0.3949 | 0.0000 0.0000 0.0000 0.2094 0.1845 0.0000 0.0000 Gross | B2 Cd _small B1 Cd _small -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0005 0.0004 * Electronic eigenvalue no. 14: -16.414879173250 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy A1 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8457 | 0.3366 0.2566 0.0054 0.0000 0.0000 0.2467 0.0004 beta 0.1543 | 0.0000 0.0000 0.0000 0.0483 0.1049 0.0000 0.0000 Gross | B2 Cd _small B1 Cd _small -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0006 0.0006 * Electronic eigenvalue no. 15: -5.4200346750964 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd s A1 Cd _small B2 Cd _small B1 Cd _small ----------------------------------------------------------------------------------- alpha 0.9997 | 0.9995 0.0002 0.0000 0.0000 beta 0.0003 | 0.0000 0.0000 0.0002 0.0002 * Electronic eigenvalue no. 16: -3.9515854836323 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px A1 Cd _small ----------------------------------------------------------------------------------- alpha 0.3336 | 0.3332 0.0000 0.0000 0.0004 beta 0.6664 | 0.0000 0.3332 0.3332 0.0000 * Electronic eigenvalue no. 17: -3.7276314919907 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px A1 Cd _small B2 Cd _small -------------------------------------------------------------------------------------------------- alpha 0.5565 | 0.5563 0.0000 0.0000 0.0002 0.0000 beta 0.4435 | 0.0000 0.4360 0.0073 0.0000 0.0001 * Electronic eigenvalue no. 18: -3.7276314919803 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px A1 Cd _small A2 Cd _small -------------------------------------------------------------------------------------------------- alpha 0.1104 | 0.1101 0.0000 0.0000 0.0002 0.0001 beta 0.8896 | 0.0000 0.2304 0.6591 0.0000 0.0000 * Electronic eigenvalue no. 19: -1.4163024464453 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy B2 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7844 | 0.1503 0.2393 0.0103 0.0000 0.0000 0.3845 0.0000 beta 0.2156 | 0.0000 0.0000 0.0000 0.1744 0.0410 0.0000 0.0001 * Electronic eigenvalue no. 20: -1.4163024464342 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy A1 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4155 | 0.1163 0.0273 0.2563 0.0000 0.0000 0.0154 0.0002 beta 0.5845 | 0.0000 0.0000 0.0000 0.2255 0.3589 0.0000 0.0000 * Electronic eigenvalue no. 21: -1.3868772753478 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy A2 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4207 | 0.0063 0.0043 0.0002 0.0000 0.0000 0.4099 0.0001 beta 0.5793 | 0.0000 0.0000 0.0000 0.3000 0.2792 0.0000 0.0000 * Electronic eigenvalue no. 22: -1.3868772752772 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.7787 | 0.3044 0.2846 0.0003 0.0000 0.0000 0.1893 beta 0.2213 | 0.0000 0.0000 0.0000 0.1020 0.1191 0.0000 * Electronic eigenvalue no. 23: -1.3868772752546 (Occupation : f = 1.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy A1 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6005 | 0.0893 0.1110 0.3994 0.0000 0.0000 0.0007 0.0001 beta 0.3995 | 0.0000 0.0000 0.0000 0.1978 0.2015 0.0000 0.0000 * Electronic eigenvalue no. 24: -0.5676533369012 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 25: -0.3860196799191 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px -------------------------------------------------------------------- alpha 0.3334 | 0.3333 0.0000 0.0000 beta 0.6666 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no. 26: -0.3766543736839 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px -------------------------------------------------------------------- alpha 0.6657 | 0.6657 0.0000 0.0000 beta 0.3343 | 0.0000 0.1454 0.1889 * Electronic eigenvalue no. 27: -0.3766543736764 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px -------------------------------------------------------------------- alpha 0.0010 | 0.0009 0.0000 0.0000 beta 0.9990 | 0.0000 0.5213 0.4778 * Electronic eigenvalue no. 28: -0.2315202224727 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 29: -0.2055156837910 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.7987 | 0.1867 0.2125 0.0008 0.0000 0.0000 0.3987 beta 0.2013 | 0.0000 0.0000 0.0000 0.1200 0.0813 0.0000 * Electronic eigenvalue no. 30: -0.2055156837748 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.4013 | 0.0800 0.0542 0.2658 0.0000 0.0000 0.0013 beta 0.5987 | 0.0000 0.0000 0.0000 0.2800 0.3187 0.0000 * Electronic eigenvalue no. 31: -0.2048867519092 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.9430 | 0.3201 0.2626 0.0028 0.0000 0.0000 0.3575 beta 0.0570 | 0.0000 0.0000 0.0000 0.0161 0.0409 0.0000 * Electronic eigenvalue no. 32: -0.2048867518841 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.6033 | 0.0750 0.1263 0.3960 0.0000 0.0000 0.0060 beta 0.3967 | 0.0000 0.0000 0.0000 0.1808 0.2160 0.0000 * Electronic eigenvalue no. 33: -0.2048867518506 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.2537 | 0.0049 0.0110 0.0012 0.0000 0.0000 0.2365 beta 0.7463 | 0.0000 0.0000 0.0000 0.4031 0.3431 0.0000 * Electronic eigenvalue no. 34: -0.1776896544217 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px -------------------------------------------------------------------- alpha 0.3333 | 0.3333 0.0000 0.0000 beta 0.6667 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no. 35: -0.1746291933725 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px -------------------------------------------------------------------- alpha 0.5597 | 0.5597 0.0000 0.0000 beta 0.4403 | 0.0000 0.0082 0.4321 * Electronic eigenvalue no. 36: -0.1746291933614 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px -------------------------------------------------------------------- alpha 0.1070 | 0.1070 0.0000 0.0000 beta 0.8930 | 0.0000 0.6584 0.2346 * Electronic eigenvalue no. 37: -0.1249113270903 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 38: -0.1234930913654 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxyy -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7387 | 0.1043 0.0746 0.0008 0.0000 0.0000 0.0000 0.0000 beta 0.2613 | 0.0000 0.0000 0.0000 0.1154 0.0024 0.0653 0.0357 Gross | L B1 Cd fxzz L A2 Cd fxyz -------------------------------------- alpha | 0.0000 0.5590 beta | 0.0423 0.0000 * Electronic eigenvalue no. 39: -0.1234930913348 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4008 | 0.1542 0.2417 0.0033 0.0000 0.0000 0.0000 0.0000 beta 0.5992 | 0.0000 0.0000 0.0000 0.0082 0.0615 0.2705 0.0778 Gross | L B1 Cd fxyy L B1 Cd fxzz L A2 Cd fxyz ----------------------------------------------------- alpha | 0.0000 0.0000 0.0016 beta | 0.0038 0.1774 0.0000 * Electronic eigenvalue no. 40: -0.1234930913304 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2518 | 0.0906 0.0552 0.0957 0.0000 0.0000 0.0000 0.0000 beta 0.7482 | 0.0000 0.0000 0.0000 0.2318 0.0338 0.0266 0.0109 Gross | L B1 Cd fxyy L B1 Cd fxzz L A2 Cd fxyz ----------------------------------------------------- alpha | 0.0000 0.0000 0.0103 beta | 0.3061 0.1390 0.0000 * Electronic eigenvalue no. 41: -0.1234930913109 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3230 | 0.1081 0.0857 0.1288 0.0000 0.0000 0.0000 0.0000 beta 0.6770 | 0.0000 0.0000 0.0000 0.1017 0.1309 0.0947 0.1398 Gross | L B1 Cd fxyy L B1 Cd fxzz L A2 Cd fxyz ----------------------------------------------------- alpha | 0.0000 0.0000 0.0004 beta | 0.1115 0.0984 0.0000 * Electronic eigenvalue no. 42: -0.1234771603789 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6553 | 0.1230 0.1078 0.0002 0.0000 0.0000 0.0000 0.0000 beta 0.3447 | 0.0000 0.0000 0.0000 0.0666 0.0007 0.0931 0.0016 Gross | L B1 Cd fxyy L B1 Cd fxzz L A2 Cd fxyz ----------------------------------------------------- alpha | 0.0000 0.0000 0.4244 beta | 0.0705 0.1122 0.0000 * Electronic eigenvalue no. 43: -0.1234771603458 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4221 | 0.1530 0.1008 0.1674 0.0000 0.0000 0.0000 0.0000 beta 0.5779 | 0.0000 0.0000 0.0000 0.0411 0.0231 0.2172 0.0661 Gross | L B1 Cd fxyy L B1 Cd fxzz L A2 Cd fxyz ----------------------------------------------------- alpha | 0.0000 0.0000 0.0009 beta | 0.0011 0.2293 0.0000 * Electronic eigenvalue no. 44: -0.1234771603347 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2084 | 0.0669 0.1342 0.0039 0.0000 0.0000 0.0000 0.0000 beta 0.7916 | 0.0000 0.0000 0.0000 0.2352 0.1476 0.0326 0.1037 Gross | L B1 Cd fxyy L B1 Cd fxzz L A2 Cd fxyz ----------------------------------------------------- alpha | 0.0000 0.0000 0.0033 beta | 0.2713 0.0014 0.0000 * Electronic eigenvalue no. 45: -0.967214928E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px -------------------------------------------------------------------- alpha 0.3333 | 0.3333 0.0000 0.0000 beta 0.6667 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no. 46: -0.951108422E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px -------------------------------------------------------------------- alpha 0.3814 | 0.3814 0.0000 0.0000 beta 0.6186 | 0.0000 0.5950 0.0236 * Electronic eigenvalue no. 47: -0.951108422E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px -------------------------------------------------------------------- alpha 0.2853 | 0.2853 0.0000 0.0000 beta 0.7147 | 0.0000 0.0717 0.6430 * Electronic eigenvalue no. 48: -0.691178598E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.4721 | 0.1795 0.0019 0.2186 0.0000 0.0000 0.0721 beta 0.5279 | 0.0000 0.0000 0.0000 0.1307 0.3971 0.0000 * Electronic eigenvalue no. 49: -0.691178598E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.7278 | 0.0872 0.2647 0.0481 0.0000 0.0000 0.3278 beta 0.2722 | 0.0000 0.0000 0.0000 0.2693 0.0029 0.0000 * Electronic eigenvalue no. 50: -0.679328371E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.6715 | 0.3551 0.0152 0.2232 0.0000 0.0000 0.0780 beta 0.3285 | 0.0000 0.0000 0.0000 0.0110 0.3175 0.0000 * Electronic eigenvalue no. 51: -0.679328371E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.7088 | 0.0387 0.3806 0.1766 0.0000 0.0000 0.1129 beta 0.2912 | 0.0000 0.0000 0.0000 0.2878 0.0033 0.0000 * Electronic eigenvalue no. 52: -0.679328370E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.4197 | 0.0062 0.0041 0.0002 0.0000 0.0000 0.4091 beta 0.5803 | 0.0000 0.0000 0.0000 0.3012 0.2791 0.0000 * Electronic eigenvalue no. 53: -0.517386238E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px -------------------------------------------------------------------- alpha 0.3333 | 0.3333 0.0000 0.0000 beta 0.6667 | 0.0000 0.3333 0.3333 * Electronic eigenvalue no. 54: -0.456483088E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px -------------------------------------------------------------------- alpha 0.3042 | 0.3042 0.0000 0.0000 beta 0.6958 | 0.0000 0.6354 0.0603 * Electronic eigenvalue no. 55: -0.456483088E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px -------------------------------------------------------------------- alpha 0.3624 | 0.3624 0.0000 0.0000 beta 0.6376 | 0.0000 0.0312 0.6063 * Electronic eigenvalue no. 56: -0.392996555E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 57: 0.140375462E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L B2 Cd fxxy L B2 Cd fyzz L B1 Cd fxyy L B1 Cd fxzz L A2 Cd fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7135 | 0.0715 0.0706 0.0000 0.0000 0.0000 0.0000 0.5714 beta 0.2865 | 0.0000 0.0000 0.0699 0.0723 0.0730 0.0713 0.0000 * Electronic eigenvalue no. 58: 0.140375464E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2607 | 0.1879 0.0010 0.0719 0.0000 0.0000 0.0000 0.0000 beta 0.7393 | 0.0000 0.0000 0.0000 0.2411 0.0700 0.0011 0.0011 Gross | L B1 Cd fxyy L B1 Cd fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.2395 0.1864 * Electronic eigenvalue no. 59: 0.140375465E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3964 | 0.0881 0.2890 0.0193 0.0000 0.0000 0.0000 0.0000 beta 0.6036 | 0.0000 0.0000 0.0000 0.0515 0.0321 0.2888 0.0915 Gross | L B1 Cd fxyy L B1 Cd fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0516 0.0880 * Electronic eigenvalue no. 60: 0.140375465E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3436 | 0.1096 0.0966 0.1373 0.0000 0.0000 0.0000 0.0000 beta 0.6564 | 0.0000 0.0000 0.0000 0.0946 0.1264 0.0950 0.1360 Gross | L B1 Cd fxyy L B1 Cd fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0930 0.1113 * Electronic eigenvalue no. 61: 0.142360982E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L B2 Cd fxxy L B2 Cd fyzz L B1 Cd fxyy L B1 Cd fxzz L A2 Cd fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6145 | 0.0917 0.0943 0.0000 0.0000 0.0000 0.0000 0.4285 beta 0.3855 | 0.0000 0.0000 0.0988 0.0961 0.0979 0.0925 0.0000 * Electronic eigenvalue no. 62: 0.142360984E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3259 | 0.2497 0.0006 0.0756 0.0000 0.0000 0.0000 0.0000 beta 0.6741 | 0.0000 0.0000 0.0000 0.1908 0.0171 0.0443 0.1645 Gross | L B1 Cd fxyy L B1 Cd fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0774 0.1800 * Electronic eigenvalue no. 63: 0.142360984E-01 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3453 | 0.0015 0.2480 0.0959 0.0000 0.0000 0.0000 0.0000 beta 0.6547 | 0.0000 0.0000 0.0000 0.0532 0.1543 0.2024 0.0069 Gross | L B1 Cd fxyy L B1 Cd fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.1676 0.0703 * Electronic eigenvalue no. 64: 0.4732626680870 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.7599 | 0.1173 0.2560 0.0267 0.0000 0.0000 0.3599 beta 0.2401 | 0.0000 0.0000 0.0000 0.2240 0.0160 0.0000 * Electronic eigenvalue no. 65: 0.4732626680922 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.4401 | 0.1493 0.0107 0.2399 0.0000 0.0000 0.0401 beta 0.5599 | 0.0000 0.0000 0.0000 0.1760 0.3839 0.0000 * Electronic eigenvalue no. 66: 0.4807651075969 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.4480 | 0.0140 0.0042 0.0029 0.0000 0.0000 0.4269 beta 0.5520 | 0.0000 0.0000 0.0000 0.3157 0.2363 0.0000 * Electronic eigenvalue no. 67: 0.4807651076330 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.5928 | 0.1668 0.0438 0.3814 0.0000 0.0000 0.0007 beta 0.4072 | 0.0000 0.0000 0.0000 0.1045 0.3027 0.0000 * Electronic eigenvalue no. 68: 0.4807651076468 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy ----------------------------------------------------------------------------------------------------------------- alpha 0.7592 | 0.2192 0.3520 0.0157 0.0000 0.0000 0.1723 beta 0.2408 | 0.0000 0.0000 0.0000 0.1797 0.0610 0.0000 * Electronic eigenvalue no. 69: 0.7210583207524 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3468 | 0.0685 0.1325 0.1305 0.0000 0.0000 0.0000 0.0000 beta 0.6532 | 0.0000 0.0000 0.0000 0.1252 0.1323 0.0763 0.1263 Gross | L B1 Cd fxyy L B1 Cd fxzz L A2 Cd fxyz ----------------------------------------------------- alpha | 0.0000 0.0000 0.0154 beta | 0.0708 0.1221 0.0000 * Electronic eigenvalue no. 70: 0.7210583207725 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6939 | 0.0928 0.0420 0.0033 0.0000 0.0000 0.0000 0.0000 beta 0.3061 | 0.0000 0.0000 0.0000 0.0432 0.0044 0.1039 0.0031 Gross | L B1 Cd fxyy L B1 Cd fxzz L A2 Cd fxyz ----------------------------------------------------- alpha | 0.0000 0.0000 0.5558 beta | 0.1019 0.0495 0.0000 * Electronic eigenvalue no. 71: 0.7210583208817 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4054 | 0.1177 0.2765 0.0111 0.0000 0.0000 0.0000 0.0000 beta 0.5946 | 0.0000 0.0000 0.0000 0.0387 0.0347 0.2696 0.0971 Gross | L B1 Cd fxyy L B1 Cd fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0413 0.1132 * Electronic eigenvalue no. 72: 0.7210583208827 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2681 | 0.1782 0.0062 0.0836 0.0000 0.0000 0.0000 0.0000 beta 0.7319 | 0.0000 0.0000 0.0000 0.2500 0.0572 0.0074 0.0020 Gross | L B1 Cd fxyy L B1 Cd fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.2430 0.1723 * Electronic eigenvalue no. 73: 0.7231623299290 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6214 | 0.0509 0.1570 0.0097 0.0000 0.0000 0.0000 0.0000 beta 0.3786 | 0.0000 0.0000 0.0000 0.0974 0.0037 0.1746 0.0014 Gross | L B1 Cd fxyy L B1 Cd fxzz L A2 Cd fxyz ----------------------------------------------------- alpha | 0.0000 0.0000 0.4038 beta | 0.0652 0.0362 0.0000 * Electronic eigenvalue no. 74: 0.7231623299365 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3688 | 0.0630 0.1482 0.1348 0.0000 0.0000 0.0000 0.0000 beta 0.6312 | 0.0000 0.0000 0.0000 0.0252 0.1071 0.1664 0.0016 Gross | L B1 Cd fxyy L B1 Cd fxzz L A2 Cd fxyz ----------------------------------------------------- alpha | 0.0000 0.0000 0.0228 beta | 0.1374 0.1934 0.0000 * Electronic eigenvalue no. 75: 0.7231623299463 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2956 | 0.2290 0.0377 0.0270 0.0000 0.0000 0.0000 0.0000 beta 0.7044 | 0.0000 0.0000 0.0000 0.2202 0.0606 0.0018 0.1684 Gross | L B1 Cd fxyy L B1 Cd fxzz L A2 Cd fxyz ----------------------------------------------------- alpha | 0.0000 0.0000 0.0019 beta | 0.1402 0.1131 0.0000 * Electronic eigenvalue no. 76: 2.0302317303132 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px A1 Cd _small ----------------------------------------------------------------------------------- alpha 0.3336 | 0.3332 0.0000 0.0000 0.0003 beta 0.6664 | 0.0000 0.3332 0.3332 0.0000 * Electronic eigenvalue no. 77: 2.1784669144806 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px A1 Cd _small A2 Cd _small -------------------------------------------------------------------------------------------------- alpha 0.0370 | 0.0367 0.0000 0.0000 0.0001 0.0001 beta 0.9630 | 0.0000 0.6131 0.3499 0.0000 0.0000 * Electronic eigenvalue no. 78: 2.1784669145508 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px A1 Cd _small B1 Cd _small -------------------------------------------------------------------------------------------------- alpha 0.6299 | 0.6298 0.0000 0.0000 0.0001 0.0000 beta 0.3701 | 0.0000 0.0533 0.3166 0.0000 0.0001 * Electronic eigenvalue no. 79: 2.5064770741600 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd s A1 Cd _small B2 Cd _small B1 Cd _small ----------------------------------------------------------------------------------- alpha 0.9997 | 0.9996 0.0001 0.0000 0.0000 beta 0.0003 | 0.0000 0.0000 0.0001 0.0001 * Electronic eigenvalue no. 80: 2.7642644474481 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy B2 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7837 | 0.2400 0.1492 0.0107 0.0000 0.0000 0.3838 0.0000 beta 0.2163 | 0.0000 0.0000 0.0000 0.0399 0.1761 0.0000 0.0001 Gross | B1 Cd _small ----------------------- alpha | 0.0000 beta | 0.0002 * Electronic eigenvalue no. 81: 2.7642644474888 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy A1 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4162 | 0.0266 0.1174 0.2558 0.0000 0.0000 0.0161 0.0002 beta 0.5838 | 0.0000 0.0000 0.0000 0.3600 0.2237 0.0000 0.0000 * Electronic eigenvalue no. 82: 2.7948710838061 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy B2 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8848 | 0.1002 0.3843 0.0921 0.0000 0.0000 0.3083 0.0000 beta 0.1152 | 0.0000 0.0000 0.0000 0.1033 0.0116 0.0000 0.0001 Gross | B1 Cd _small ----------------------- alpha | 0.0000 beta | 0.0001 * Electronic eigenvalue no. 83: 2.7948710838253 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy A1 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6712 | 0.2931 0.0001 0.3060 0.0000 0.0000 0.0719 0.0001 beta 0.3288 | 0.0000 0.0000 0.0000 0.0811 0.2475 0.0000 0.0000 Gross | B1 Cd _small ----------------------- alpha | 0.0000 beta | 0.0001 * Electronic eigenvalue no. 84: 2.7948710839725 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy A2 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2438 | 0.0066 0.0155 0.0018 0.0000 0.0000 0.2197 0.0001 beta 0.7562 | 0.0000 0.0000 0.0000 0.4154 0.3407 0.0000 0.0000 * Electronic eigenvalue no. 85: 2.8813703739746 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L B2 Cd fxxy L B2 Cd fyzz L B1 Cd fxxx L B1 Cd fxyy L B1 Cd fxzz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6283 | 0.1023 0.0978 0.0000 0.0000 0.0000 0.0000 0.0000 beta 0.3717 | 0.0000 0.0000 0.0879 0.0941 0.0001 0.0893 0.1001 Gross | L A2 Cd fxyz ----------------------- alpha | 0.4282 beta | 0.0000 * Electronic eigenvalue no. 86: 2.8813703741074 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4194 | 0.1740 0.0810 0.1642 0.0000 0.0000 0.0000 0.0000 beta 0.5806 | 0.0000 0.0000 0.0000 0.0486 0.0167 0.1971 0.0762 Gross | L B1 Cd fxyy L B1 Cd fxzz A1 Cd _small ----------------------------------------------------- alpha | 0.0000 0.0000 0.0001 beta | 0.0002 0.2418 0.0000 * Electronic eigenvalue no. 87: 2.8813703741191 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2381 | 0.0665 0.1640 0.0072 0.0000 0.0000 0.0000 0.0000 beta 0.7619 | 0.0000 0.0000 0.0000 0.2063 0.1547 0.0515 0.0951 Gross | L B1 Cd fxyy L B1 Cd fxzz L A2 Cd fxyz A1 Cd _small -------------------------------------------------------------------- alpha | 0.0000 0.0000 0.0002 0.0001 beta | 0.2533 0.0009 0.0000 0.0000 * Electronic eigenvalue no. 88: 2.8840483903610 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L B2 Cd fxxy L B2 Cd fyzz L B1 Cd fxyy L B1 Cd fxzz L A2 Cd fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7163 | 0.0715 0.0735 0.0000 0.0000 0.0000 0.0000 0.5712 beta 0.2837 | 0.0000 0.0000 0.0664 0.0693 0.0766 0.0713 0.0000 * Electronic eigenvalue no. 89: 2.8840483905120 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.3438 | 0.0969 0.1094 0.1374 0.0000 0.0000 0.0000 0.0000 beta 0.6562 | 0.0000 0.0000 0.0000 0.0947 0.1346 0.1074 0.1277 Gross | L B1 Cd fxyy L B1 Cd fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0928 0.0988 * Electronic eigenvalue no. 90: 2.8840483906248 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4238 | 0.1981 0.2252 0.0003 0.0000 0.0000 0.0000 0.0000 beta 0.5762 | 0.0000 0.0000 0.0000 0.0024 0.0612 0.2282 0.0814 Gross | L B1 Cd fxyy L B1 Cd fxzz -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0021 0.2008 * Electronic eigenvalue no. 91: 2.8840483906415 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd fxxz L A1 Cd fyyz L A1 Cd fzzz L B2 Cd fxxy L B2 Cd fyyy L B2 Cd fyzz L B1 Cd fxxx -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2305 | 0.0905 0.0489 0.0908 0.0000 0.0000 0.0000 0.0000 beta 0.7695 | 0.0000 0.0000 0.0000 0.2935 0.0327 0.0522 0.0193 Gross | L B1 Cd fxyy L B1 Cd fxzz L A2 Cd fxyz ----------------------------------------------------- alpha | 0.0000 0.0000 0.0001 beta | 0.2855 0.0861 0.0000 * Electronic eigenvalue no. 92: 10.225981209098 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy B2 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7441 | 0.2611 0.1017 0.0369 0.0000 0.0000 0.3443 0.0000 beta 0.2559 | 0.0000 0.0000 0.0000 0.0080 0.2471 0.0000 0.0002 Gross | B1 Cd _small ----------------------- alpha | 0.0000 beta | 0.0006 * Electronic eigenvalue no. 93: 10.225981209146 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy A1 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4555 | 0.0054 0.1647 0.2296 0.0000 0.0000 0.0553 0.0005 beta 0.5445 | 0.0000 0.0000 0.0000 0.3916 0.1526 0.0000 0.0000 Gross | B2 Cd _small ----------------------- alpha | 0.0000 beta | 0.0004 * Electronic eigenvalue no. 94: 10.315219416799 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy A1 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8967 | 0.2100 0.3642 0.0211 0.0000 0.0000 0.3013 0.0002 beta 0.1033 | 0.0000 0.0000 0.0000 0.0928 0.0098 0.0000 0.0000 Gross | B2 Cd _small B1 Cd _small -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0004 0.0003 * Electronic eigenvalue no. 95: 10.315219416821 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy A1 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.6149 | 0.1879 0.0330 0.3785 0.0000 0.0000 0.0151 0.0004 beta 0.3851 | 0.0000 0.0000 0.0000 0.1443 0.2403 0.0000 0.0000 Gross | B2 Cd _small B1 Cd _small -------------------------------------- alpha | 0.0000 0.0000 beta | 0.0002 0.0003 * Electronic eigenvalue no. 96: 10.315219417292 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd dxx L A1 Cd dyy L B2 Cd dyz L B1 Cd dxz L A2 Cd dxy A1 Cd _small B2 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2879 | 0.0017 0.0024 0.0000 0.0000 0.2831 0.0002 0.0000 beta 0.7121 | 0.0000 0.0000 0.3624 0.3493 0.0000 0.0000 0.0002 Gross | B1 Cd _small A2 Cd _small -------------------------------------- alpha | 0.0000 0.0004 beta | 0.0002 0.0000 * Electronic eigenvalue no. 97: 13.564078006574 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px A1 Cd _small ----------------------------------------------------------------------------------- alpha 0.3343 | 0.3329 0.0000 0.0000 0.0014 beta 0.6657 | 0.0000 0.3329 0.3329 0.0000 * Electronic eigenvalue no. 98: 14.197055722917 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px A1 Cd _small B2 Cd _small B1 Cd _small ----------------------------------------------------------------------------------------------------------------- alpha 0.6643 | 0.6637 0.0000 0.0000 0.0006 0.0000 0.0000 beta 0.3357 | 0.0000 0.1357 0.1992 0.0000 0.0004 0.0005 * Electronic eigenvalue no. 99: 14.197055723021 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd pz L B2 Cd py L B1 Cd px A1 Cd _small B2 Cd _small B1 Cd _small A2 Cd _small -------------------------------------------------------------------------------------------------------------------------------- alpha 0.0032 | 0.0020 0.0000 0.0000 0.0006 0.0000 0.0000 0.0006 beta 0.9968 | 0.0000 0.5301 0.4665 0.0000 0.0002 0.0001 0.0000 * Electronic eigenvalue no. 100: 18.975694127577 (Occupation : f = 0.0000) ============================================================================================ * Gross populations greater than 0.00010 Gross Total | L A1 Cd s A1 Cd _small B2 Cd _small B1 Cd _small ----------------------------------------------------------------------------------- alpha 0.9987 | 0.9980 0.0007 0.0000 0.0000 beta 0.0013 | 0.0000 0.0000 0.0007 0.0007 *** Total gross population *** Gross Total | L A1 Cd s L A1 Cd pz L A1 Cd dxx L A1 Cd dyy L A1 Cd dzz L B2 Cd py L B2 Cd dyz -------------------------------------------------------------------------------------------------------------------------------- total 46.00000 | 7.92033 5.98304 2.66422 2.66422 2.66422 5.98304 3.99633 Gross | L B1 Cd px L B1 Cd dxz L A2 Cd dxy A1 Cd _small B2 Cd _small B1 Cd _small A2 Cd _small ----------------------------------------------------------------------------------------------------------------- total | 5.98304 3.99633 3.99633 0.06296 0.03884 0.03884 0.00825 ************************************************************************** **************** Transformation to Molecular Spinor Basis **************** ************************************************************************** Written by Luuk Visscher, Jon Laerdahl & Trond Saue Odense, 1997 ************************************************************************ **************** Transformation of 2-electron integrals **************** ************************************************************************ Transformation started at : Mon May 18 23:11:47 2020 * REACMO: Coefficients read from file DFCOEF - Total energy: -5592.45105625195720 * Heading :Cd+ ion. DHF test calculations. Mon May 18 23:11:47 2020 Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 0.1000 au. Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 0.1000 au. Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 0.1000 au. Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 0.1000 au. * Orbital ranges for 4-index transformation: * Fermion ircop E1 Index 1 73 orbitals 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 Index 2 73 orbitals 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 Index 3 73 orbitals 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 Index 4 73 orbitals 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 (PAMTRA) Orbitals read from DFCOEF * Core orbital ranges for 2-index transformation: * Fermion ircop E1 Index 1 18 orbitals 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 ************************************************************************** **************** Transformation to Molecular Spinor Basis **************** ************************************************************************** Written by Luuk Visscher, Jon Laerdahl & Trond Saue Odense, 1997 ********************************************************************** **************** Transformation of property integrals **************** ********************************************************************** Transformation started at : Mon May 18 23:11:47 2020 * REACMO: Coefficients read from file DFCOEF - Total energy: -5592.45105625195720 * Heading :Cd+ ion. DHF test calculations. Mon May 18 23:11:47 2020 Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 0.1000 au. Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 0.1000 au. * Fermion ircop E1 Index 1 73 orbitals 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 Index 2 73 orbitals 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 ************************************************************************** **************** Transformation to Molecular Spinor Basis **************** ************************************************************************** Written by Luuk Visscher, Jon Laerdahl & Trond Saue Odense, 1997 ******************************************************************** **************** Transformation of core Fock matrix **************** ******************************************************************** Transformation started at : Mon May 18 23:11:47 2020 * REACMO: Coefficients read from file DFCOEF - Total energy: -5592.45105625195720 * Heading :Cd+ ion. DHF test calculations. Mon May 18 23:11:47 2020 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 6.00% 29.18% 7.36% 10.12% 0.45526123s SOfock:SL 1.00D-12 8.80% 37.37% 6.52% 13.85% 4.25573730s SOfock:SS 1.00D-12 19.22% 40.48% 7.60% 13.36% 10.15432739s >>> CPU time used in SO Fock is 14.91 seconds >>> WALL time used in SO Fock is 14.91 seconds * REAFCK: Fock matrix read from file /home/yym/DIRAC_scratch_directory/yym/DIRAC_Cd_Cd_17352/DFFC * Heading :Cd+ ion. DHF test calculations. Mon May 18 23:07:21 2020 Core energy (includes nuclear repulsion) : -5546.4105148975 - Electronic part : -5546.4105148975 - One-electron terms : -7254.7931542011 - Two-electron terms : 1708.3826393036 MOLFDIR file MRCONEE is written - Integral class 1 : (LL|??) - Beginning task 1 of 8 after 0. seconds and 0. CPU-seconds - Beginning task 2 of 8 after 0. seconds and 0. CPU-seconds - Beginning task 3 of 8 after 1. seconds and 1. CPU-seconds - Beginning task 4 of 8 after 2. seconds and 2. CPU-seconds - Beginning task 5 of 8 after 5. seconds and 5. CPU-seconds - Beginning task 6 of 8 after 8. seconds and 8. CPU-seconds - Beginning task 7 of 8 after 13. seconds and 13. CPU-seconds - Beginning task 8 of 8 after 18. seconds and 18. CPU-seconds - Integral class 2 : (SS|??) - Beginning task 9 of 24 after 33. seconds and 33. CPU-seconds - Beginning task 10 of 24 after 33. seconds and 33. CPU-seconds - Beginning task 11 of 24 after 33. seconds and 33. CPU-seconds - Beginning task 12 of 24 after 35. seconds and 35. CPU-seconds - Beginning task 13 of 24 after 40. seconds and 40. CPU-seconds - Beginning task 14 of 24 after 42. seconds and 42. CPU-seconds - Beginning task 15 of 24 after 44. seconds and 44. CPU-seconds - Beginning task 16 of 24 after 46. seconds and 46. CPU-seconds - Beginning task 17 of 24 after 57. seconds and 57. CPU-seconds - Beginning task 18 of 24 after 72. seconds and 72. CPU-seconds - Beginning task 19 of 24 after 74. seconds and 74. CPU-seconds - Beginning task 20 of 24 after 86. seconds and 86. CPU-seconds - Beginning task 21 of 24 after 105. seconds and 105. CPU-seconds - Beginning task 22 of 24 after 126. seconds and 127. CPU-seconds - Beginning task 23 of 24 after 150. seconds and 150. CPU-seconds - Beginning task 24 of 24 after 182. seconds and 182. CPU-seconds Node 0 finished first half transformation 395583452 HT integrals written ( 63.65%, 8.84 GB) >>> CPU time used in 2HT_all is 1 minute 15 seconds - Binary file MDCINT was written. * Screening statistics: (LL|LL)ints : 0.00% (SS|LL)ints : 0.41% (SS|SS)ints : 5.12% Total : 3.71% ------ Timing report (in CPU seconds) of module integral transformation Time in First halftransformation 204.003 seconds Time in Second halftransformation 74.510 seconds ------ End of timing report ------ Total wall time used in PAMTRA : 00:04:55 Total CPU time used in PAMTRA (master only) : 00:04:55 Transformation ended at : Mon May 18 23:16:42 2020 ******************************************************************* ************************* Property module ************************* ******************************************************************* This is output from the Dirac property module: HF & DFT first order properties Trond Saue First-order ESR properties Hans Joergen Aa. Jensen et al. MP2 first order properties: J. N. P. van Stralen, L. Visscher, C. V. Larsen and H. J. Aa Jensen, Chem. Phys. 311 (2005) 81. KR-RPA second-order properties Hans Joergen Aa. Jensen and Trond Saue KR-QR third order properties Patrick Norman and Hans Joergen Aa. Jensen Molecular gradient Joern Thyssen Additional contributions from: Thomas Enevoldsen, Miroslav Ilias (London orbitals) ******************************************************* ********** Properties for DHF wave function ********** ******************************************************* ************************************************************************** *************************** Expectation values *************************** ************************************************************************** CM010203 : 0.00000000E+00 a.u. s0 = T t0 = F --------------------------------------------------------------------------- s0 = T : Expectation value zero by point group symmetry. t0 = T : Expectation value zero by time reversal symmetry. ---------------------------------------------------------------------------- ***************************************************** ********** E N D of D I R A C output ********** ***************************************************** Date and time (Linux) : Mon May 18 23:16:42 2020 Host name : localhost.localdomain >>>> Node 0, utime: 530, stime: 31, minflt: 1166672, majflt: 13, nvcsw: 3392, nivcsw: 3799, maxrss: 1907776 >>>> Total WALL time used in DIRAC: 9min22s Dynamical Memory Usage Summary for Master Mean allocation size (Mb) : 3125.25 Largest 10 allocations 15625.00 Mb at subroutine pamprp_1_+0xa5 for WORK in PAMPRP_1 15625.00 Mb at subroutine pamtra_+0x169 for WORK in PAMTRA 15625.00 Mb at subroutine pamana_+0x97 for WORK in PAMANA 15625.00 Mb at subroutine psiscf_+0xa9 for WORK in PSISCF 15625.00 Mb at subroutine pamset_+0x187e for WORK in PAMSET - 2 15625.00 Mb at subroutine gmotra_+0x4c89 for WORK in GMOTRA 15625.00 Mb at subroutine pamset_+0x97 for WORK in PAMSET - 1 15625.00 Mb at subroutine MAIN__+0x9bb for test allocation of work array in DIRAC mai 3.08 Mb at subroutine butobs_no_work_+0x9a for buf in butobs 3.08 Mb at subroutine butobs_no_work_+0x9a for buf in butobs Peak memory usage: 15628.08 MB Peak memory usage: 15.262 GB reached at subroutine : butobs_no_work_+0x9a for variable : buf in butobs MEMGET high-water mark: 0.00 MB ***************************************************** DIRAC pam run in /home/yym/work/MRCC/CdCMO