** interface to 32-bit integer MPI enabled ** DIRAC serial starts by allocating 64000000 words ( 488.28 MB - 0.477 GB) of memory out of the allowed maximum of 2147483648 words ( 16384.00 MB - 16.000 GB) Note: maximum allocatable memory for serial run can be set by pam --aw/--ag ******************************************************************************* * * * O U T P U T * * from * * * * @@@@@ @@ @@@@@ @@@@ @@@@@ * * @@ @@ @@ @@ @@ @@ @@ * * @@ @@ @@ @@@@@ @@@@@@ @@ * * @@ @@ @@ @@ @@ @@ @@ @@ * * @@@@@ @@ @@ @@ @@ @@ @@@@@ * * * * * %}ZS)S?$=$)]S?$%%>SS$%S$ZZ6cHHMHHHHHHHHMHHM&MHbHH6$L/:$)S6HMMMMMMMMMMMMMMMMMMMMMMR6M]&&$6HR$&6(i::::::|i|:::::::-:-::( $S?$$)$?$%?))?S/]#MMMMMMMMMMMMMMMMMMMMMMMMMMHM1HRH9R&$$$|):?:/://|:/::/:/.::.:$ SS$%%?$%((S)?Z[6MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM&HF$$&/)S?<~::!!:::::::/:-:|.S SS%%%%S$%%%$$MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHHHHHHM>?/S/:/:::`:/://:/::-::S ?$SSSS?%SS$)MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM/4?:S:/:::/:::/:/:::.::? 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 | Commit hash | Commit author | Commit date | Configuration and build information ----------------------------------- Who compiled | xuwa0145 Compiled on server | bnode0303.rc.int.colorado.edu Operating system | Linux-3.10.0-693.37.4.el7.x86_64 CMake version | 3.14.1 CMake generator | Unix Makefiles CMake build type | relwithdebinfo Configuration time | 2020-04-16 08:34:47.611149 Python version | 3.7.6 Fortran compiler | /curc/sw/intel/16.0.3/impi/5.1.3.210/bin64/mpif90 Fortran compiler version | 6.1.0 Fortran compiler flags | -g -fcray-pointer -fbacktrace -fno-range-check -DVAR_GFORTRAN -DVAR_MFDS C compiler | /curc/sw/intel/16.0.3/impi/5.1.3.210/bin64/mpicc C compiler version | 6.1.0 C compiler flags | -g C++ compiler | /curc/sw/intel/16.0.3/impi/5.1.3.210/bin64/mpicxx C++ compiler version | 6.1.0 C++ compiler flags | -g -Wall -Wno-unknown-pragmas -Wno-sign-compare -Woverloaded-virtual -Wwrite-strings -Wno-unused Static linking | False 64-bit integers | False MPI parallelization | True MPI launcher | /curc/sw/intel/16.0.3/impi/5.1.3.210/bin64/mpiexec Math libraries | -Wl,--start-group;/curc/sw/intel/16.0.3/mkl/lib/intel64/libmkl_lapack95_lp64.a;/curc/sw/intel/16.0.3/mkl/lib/intel64/libmkl_gf_lp64.so;-fopenmp;-Wl,--end-group;-Wl,--start-group;/curc/sw/intel/16.0.3/mkl/lib/intel64/libmkl_gf_lp64.so;/curc/sw/intel/16.0.3/mkl/lib/intel64/libmkl_gnu_thread.so;/curc/sw/intel/16.0.3/mkl/lib/intel64/libmkl_core.so;/usr/lib64/libpthread.so;/usr/lib64/libm.so;-fopenmp;-Wl,--end-group 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;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) : Fri Apr 16 20:23:34 2021 Host name : bnode0304.rc.int.colorado.edu Contents of the input file -------------------------- **DIRAC .WAVE FUNCTION .4INDEX **WAVE FUNCTION .SCF .RELCCSD *SCF **INTEGRALS .NUCMOD 2 *READIN #.UNCONTRACT **HAMILTONIAN **RELCCSD .PRINT 1 .ENERGY .EOMCC *EOMCC .EE 17 2 .EE 18 2 .EE 19 2 .EE 20 2 .EE 21 2 .EE 22 2 *CCENER .MAXIT 45 **MOLTRA .SCHEME 4 .ACTIVE energy -2.0 10.0 1.0 **MOLECULE *SYMMETRY #.NOSYM *BASIS .DEFAULT dyall.v2z *END OF Contents of the molecule file ----------------------------- 2 Bi2 olecule in linear symmetry Bi 0.0 0.00000000 0.000 Bi 0.0 0.00000000 2.60 ************************************************************************* ********************* DIRAC: No title specified !!! ********************* ************************************************************************* Jobs in this run: * Wave function * 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. *************************************************************************** ****************** Output from MOLECULE input processing ****************** *************************************************************************** *** WARNING (BASLIB) : Decontracting basis set - nuclear charge: 83 - basis file : dyall.v2z Reason: DIRAC cannot yet create proper small component basis for contracted large component basis when Z > 36 SYMADD: Detection of molecular symmetry --------------------------------------- Symmetry test threshold: 5.00E-06 The molecule has been centered at center of mass Symmetry point group found: D(oo,h) The following symmetry elements were found: X Y Z Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Full group is: D(oo,h) Represented as: D2h * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B3u k B2u j B1g i B1u i B2g j B3g k Au 1 QM-QM nuclear repulsion energy : 1402.116072299500 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 label atoms charge prim cont basis ---------------------------------------------------------------------- Bi 2 83 248 248 L - [24s20p14d8f|24s20p14d8f] 562 562 S - [20s38p28d14f8g|20s38p28d14f8g] ---------------------------------------------------------------------- 496 496 L - large components 1124 1124 S - small components ---------------------------------------------------------------------- total: 2 166 1620 1620 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: 6 1 Bi 1 x 0.0000000000 2 y 0.0000000000 3 z 2.4566439741 4 Bi 2 x 0.0000000000 5 y 0.0000000000 6 z -2.4566439741 Cartesian coordinates in XYZ format (Angstrom) ---------------------------------------------- 2 Bi 0.0000000000 0.0000000000 1.3000000000 Bi 0.0000000000 0.0000000000 -1.3000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 Bi z [ 3 - 6 ]/2 Symmetry B3u( 2) 2 Bi x [ 1 + 4 ]/2 Symmetry B2u( 3) 3 Bi y [ 2 + 5 ]/2 Symmetry B1u( 5) 4 Bi z [ 3 + 6 ]/2 Symmetry B2g( 6) 5 Bi x [ 1 - 4 ]/2 Symmetry B3g( 7) 6 Bi y [ 2 - 5 ]/2 Interatomic separations (in Angstroms): --------------------------------------- Bi 1 Bi 2 Bi 1 0.000000 Bi 2 2.600000 0.000000 Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Bi 2 Bi 1 2.600000 Nuclear repulsion energy : 1402.116072299500 Hartree GETLAB: AO-labels ----------------- * Large components: 40 1 L Bi 1 s 2 L Bi 2 s 3 L Bi 1 px 4 L Bi 1 py 5 L Bi 1 pz 6 L Bi 2 px 7 L Bi 2 py 8 L Bi 2 pz 9 L Bi 1 dxx 10 L Bi 1 dxy 11 L Bi 1 dxz 12 L Bi 1 dyy 13 L Bi 1 dyz 14 L Bi 1 dzz 15 L Bi 2 dxx 16 L Bi 2 dxy 17 L Bi 2 dxz 18 L Bi 2 dyy 19 L Bi 2 dyz 20 L Bi 2 dzz 21 L Bi 1 fxxx 22 L Bi 1 fxxy 23 L Bi 1 fxxz 24 L Bi 1 fxyy 25 L Bi 1 fxyz 26 L Bi 1 fxzz 27 L Bi 1 fyyy 28 L Bi 1 fyyz 29 L Bi 1 fyzz 30 L Bi 1 fzzz 31 L Bi 2 fxxx 32 L Bi 2 fxxy 33 L Bi 2 fxxz 34 L Bi 2 fxyy 35 L Bi 2 fxyz 36 L Bi 2 fxzz 37 L Bi 2 fyyy 38 L Bi 2 fyyz 39 L Bi 2 fyzz 40 L Bi 2 fzzz * Small components: 70 41 S Bi 1 s 42 S Bi 2 s 43 S Bi 1 px 44 S Bi 1 py 45 S Bi 1 pz 46 S Bi 2 px 47 S Bi 2 py 48 S Bi 2 pz 49 S Bi 1 dxx 50 S Bi 1 dxy 51 S Bi 1 dxz 52 S Bi 1 dyy 53 S Bi 1 dyz 54 S Bi 1 dzz 55 S Bi 2 dxx 56 S Bi 2 dxy 57 S Bi 2 dxz 58 S Bi 2 dyy 59 S Bi 2 dyz 60 S Bi 2 dzz 61 S Bi 1 fxxx 62 S Bi 1 fxxy 63 S Bi 1 fxxz 64 S Bi 1 fxyy 65 S Bi 1 fxyz 66 S Bi 1 fxzz 67 S Bi 1 fyyy 68 S Bi 1 fyyz 69 S Bi 1 fyzz 70 S Bi 1 fzzz 71 S Bi 2 fxxx 72 S Bi 2 fxxy 73 S Bi 2 fxxz 74 S Bi 2 fxyy 75 S Bi 2 fxyz 76 S Bi 2 fxzz 77 S Bi 2 fyyy 78 S Bi 2 fyyz 79 S Bi 2 fyzz 80 S Bi 2 fzzz 81 S Bi 1 g400 82 S Bi 1 g310 83 S Bi 1 g301 84 S Bi 1 g220 85 S Bi 1 g211 86 S Bi 1 g202 87 S Bi 1 g130 88 S Bi 1 g121 89 S Bi 1 g112 90 S Bi 1 g103 91 S Bi 1 g040 92 S Bi 1 g031 93 S Bi 1 g022 94 S Bi 1 g013 95 S Bi 1 g004 96 S Bi 2 g400 97 S Bi 2 g310 98 S Bi 2 g301 99 S Bi 2 g220 100 S Bi 2 g211 101 S Bi 2 g202 102 S Bi 2 g130 103 S Bi 2 g121 104 S Bi 2 g112 105 S Bi 2 g103 106 S Bi 2 g040 107 S Bi 2 g031 108 S Bi 2 g022 109 S Bi 2 g013 110 S Bi 2 g004 GETLAB: SO-labels ----------------- * Large components: 40 1 L Ag Bi s 2 L Ag Bi pz 3 L Ag Bi dxx 4 L Ag Bi dyy 5 L Ag Bi dzz 6 L Ag Bi fxxz 7 L Ag Bi fyyz 8 L Ag Bi fzzz 9 L B3uBi px 10 L B3uBi dxz 11 L B3uBi fxxx 12 L B3uBi fxyy 13 L B3uBi fxzz 14 L B2uBi py 15 L B2uBi dyz 16 L B2uBi fxxy 17 L B2uBi fyyy 18 L B2uBi fyzz 19 L B1gBi dxy 20 L B1gBi fxyz 21 L B1uBi s 22 L B1uBi pz 23 L B1uBi dxx 24 L B1uBi dyy 25 L B1uBi dzz 26 L B1uBi fxxz 27 L B1uBi fyyz 28 L B1uBi fzzz 29 L B2gBi px 30 L B2gBi dxz 31 L B2gBi fxxx 32 L B2gBi fxyy 33 L B2gBi fxzz 34 L B3gBi py 35 L B3gBi dyz 36 L B3gBi fxxy 37 L B3gBi fyyy 38 L B3gBi fyzz 39 L Au Bi dxy 40 L Au Bi fxyz * Small components: 70 41 S Ag Bi s 42 S Ag Bi pz 43 S Ag Bi dxx 44 S Ag Bi dyy 45 S Ag Bi dzz 46 S Ag Bi fxxz 47 S Ag Bi fyyz 48 S Ag Bi fzzz 49 S Ag Bi g400 50 S Ag Bi g220 51 S Ag Bi g202 52 S Ag Bi g040 53 S Ag Bi g022 54 S Ag Bi g004 55 S B3uBi px 56 S B3uBi dxz 57 S B3uBi fxxx 58 S B3uBi fxyy 59 S B3uBi fxzz 60 S B3uBi g301 61 S B3uBi g121 62 S B3uBi g103 63 S B2uBi py 64 S B2uBi dyz 65 S B2uBi fxxy 66 S B2uBi fyyy 67 S B2uBi fyzz 68 S B2uBi g211 69 S B2uBi g031 70 S B2uBi g013 71 S B1gBi dxy 72 S B1gBi fxyz 73 S B1gBi g310 74 S B1gBi g130 75 S B1gBi g112 76 S B1uBi s 77 S B1uBi pz 78 S B1uBi dxx 79 S B1uBi dyy 80 S B1uBi dzz 81 S B1uBi fxxz 82 S B1uBi fyyz 83 S B1uBi fzzz 84 S B1uBi g400 85 S B1uBi g220 86 S B1uBi g202 87 S B1uBi g040 88 S B1uBi g022 89 S B1uBi g004 90 S B2gBi px 91 S B2gBi dxz 92 S B2gBi fxxx 93 S B2gBi fxyy 94 S B2gBi fxzz 95 S B2gBi g301 96 S B2gBi g121 97 S B2gBi g103 98 S B3gBi py 99 S B3gBi dyz 100 S B3gBi fxxy 101 S B3gBi fyyy 102 S B3gBi fyzz 103 S B3gBi g211 104 S B3gBi g031 105 S B3gBi g013 106 S Au Bi dxy 107 S Au Bi fxyz 108 S Au Bi g310 109 S Au Bi g130 110 S Au Bi g112 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 342 190 190 88 342 190 190 88 Number of large orbitals in each symmetry: 110 58 58 22 110 58 58 22 Number of small orbitals in each symmetry: 232 132 132 66 232 132 132 66 * Large component functions Symmetry Ag ( 1) 24 functions: Bi s 1+2 20 functions: Bi pz 1-2 14 functions: Bi dxx 1+2 14 functions: Bi dyy 1+2 14 functions: Bi dzz 1+2 8 functions: Bi fxxz1-2 8 functions: Bi fyyz1-2 8 functions: Bi fzzz1-2 Symmetry B3u( 2) 20 functions: Bi px 1+2 14 functions: Bi dxz 1-2 8 functions: Bi fxxx1+2 8 functions: Bi fxyy1+2 8 functions: Bi fxzz1+2 Symmetry B2u( 3) 20 functions: Bi py 1+2 14 functions: Bi dyz 1-2 8 functions: Bi fxxy1+2 8 functions: Bi fyyy1+2 8 functions: Bi fyzz1+2 Symmetry B1g( 4) 14 functions: Bi dxy 1+2 8 functions: Bi fxyz1-2 Symmetry B1u( 5) 24 functions: Bi s 1-2 20 functions: Bi pz 1+2 14 functions: Bi dxx 1-2 14 functions: Bi dyy 1-2 14 functions: Bi dzz 1-2 8 functions: Bi fxxz1+2 8 functions: Bi fyyz1+2 8 functions: Bi fzzz1+2 Symmetry B2g( 6) 20 functions: Bi px 1-2 14 functions: Bi dxz 1+2 8 functions: Bi fxxx1-2 8 functions: Bi fxyy1-2 8 functions: Bi fxzz1-2 Symmetry B3g( 7) 20 functions: Bi py 1-2 14 functions: Bi dyz 1+2 8 functions: Bi fxxy1-2 8 functions: Bi fyyy1-2 8 functions: Bi fyzz1-2 Symmetry Au ( 8) 14 functions: Bi dxy 1-2 8 functions: Bi fxyz1+2 * Small component functions Symmetry Ag ( 1) 20 functions: Bi s 1+2 38 functions: Bi pz 1-2 28 functions: Bi dxx 1+2 28 functions: Bi dyy 1+2 28 functions: Bi dzz 1+2 14 functions: Bi fxxz1-2 14 functions: Bi fyyz1-2 14 functions: Bi fzzz1-2 8 functions: Bi g4001+2 8 functions: Bi g2201+2 8 functions: Bi g2021+2 8 functions: Bi g0401+2 8 functions: Bi g0221+2 8 functions: Bi g0041+2 Symmetry B3u( 2) 38 functions: Bi px 1+2 28 functions: Bi dxz 1-2 14 functions: Bi fxxx1+2 14 functions: Bi fxyy1+2 14 functions: Bi fxzz1+2 8 functions: Bi g3011-2 8 functions: Bi g1211-2 8 functions: Bi g1031-2 Symmetry B2u( 3) 38 functions: Bi py 1+2 28 functions: Bi dyz 1-2 14 functions: Bi fxxy1+2 14 functions: Bi fyyy1+2 14 functions: Bi fyzz1+2 8 functions: Bi g2111-2 8 functions: Bi g0311-2 8 functions: Bi g0131-2 Symmetry B1g( 4) 28 functions: Bi dxy 1+2 14 functions: Bi fxyz1-2 8 functions: Bi g3101+2 8 functions: Bi g1301+2 8 functions: Bi g1121+2 Symmetry B1u( 5) 20 functions: Bi s 1-2 38 functions: Bi pz 1+2 28 functions: Bi dxx 1-2 28 functions: Bi dyy 1-2 28 functions: Bi dzz 1-2 14 functions: Bi fxxz1+2 14 functions: Bi fyyz1+2 14 functions: Bi fzzz1+2 8 functions: Bi g4001-2 8 functions: Bi g2201-2 8 functions: Bi g2021-2 8 functions: Bi g0401-2 8 functions: Bi g0221-2 8 functions: Bi g0041-2 Symmetry B2g( 6) 38 functions: Bi px 1-2 28 functions: Bi dxz 1+2 14 functions: Bi fxxx1-2 14 functions: Bi fxyy1-2 14 functions: Bi fxzz1-2 8 functions: Bi g3011+2 8 functions: Bi g1211+2 8 functions: Bi g1031+2 Symmetry B3g( 7) 38 functions: Bi py 1-2 28 functions: Bi dyz 1+2 14 functions: Bi fxxy1-2 14 functions: Bi fyyy1-2 14 functions: Bi fyzz1-2 8 functions: Bi g2111+2 8 functions: Bi g0311+2 8 functions: Bi g0131+2 Symmetry Au ( 8) 28 functions: Bi dxy 1-2 14 functions: Bi fxyz1+2 8 functions: Bi g3101-2 8 functions: Bi g1301-2 8 functions: Bi g1121-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Dirac-Coulomb Hamiltonian * SS integrals neglected: Interatomic Coulombic SS-contributions modelled by classical repulsion of small component atomic charges using tabulated charges. * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 1 - SS-integrals: 0 - 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 RELCCSD Wave function jobs in execution order (expanded): * Hartree-Fock calculation * Run RELCCSD code * Initial Automatic occupation based on: Total charge of atoms = 166 Charge of molecule = 0 i.e. no. of electrons = 166 =========================================================================== *SCF: Set-up for Hartree-Fock calculation: =========================================================================== * Number of fermion irreps: 2 * 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-07 Allowed convergence:1.000D-06 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 50 * No quadratic convergent Hartree-Fock * DHF occupation is allowed to change during SCF cycles. * Contributions from 2-electron integrals to Fock matrix: LL-integrals. SL-integrals from iteration 1 ---> this is default setting from Hamiltonian input ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. =========================================================================== **RELCC: Set-up for Coupled Cluster calculations =========================================================================== =========================================================================== TRPINP: Property integral transformation =========================================================================== * Print level: 0 *The following operators will be transformed: 1 XDIPLEN B3u T+ ........................................................................... Operator type DIAGONAL : scalar operator Labels and factors : XDIPLEN +00+ 1.0000000000000 (real) ........................................................................... 2 YDIPLEN B2u T+ ........................................................................... Operator type DIAGONAL : scalar operator Labels and factors : YDIPLEN +00+ 1.0000000000000 (real) ........................................................................... 3 ZDIPLEN B1u T+ ........................................................................... Operator type DIAGONAL : scalar operator Labels and factors : ZDIPLEN +00+ 1.0000000000000 (real) ........................................................................... --------------------------------------------------------------------------- =========================================================================== TRAINP: Set-up for index transformation =========================================================================== * General print level : 0 * Electronic orbitals only. * Total active space. Fermion ircop:E1g No explicit orbitals specified Fermion ircop:E1u No explicit orbitals specified * Set-up for 2-index transformation * SS Integrals not included in core Fock-matrix * Active spaces: Fermion ircop:E1g No explicit orbitals specified for index 1 No explicit orbitals specified for index 2 Fermion ircop:E1u No explicit orbitals specified for index 1 No explicit orbitals specified for index 2 * Set-up for 4-index transformation * Following scheme : 4 - write (rs)-batches of half-transformed integrals (ij|rs) to disk; parallel scheme * Screening threshold :1.00E-14 * MO integral threshold :1.00E-14 * SS Integrals not transformed. * Gaunt Integrals not transformed. * 4-index transformed integrals written to file. * Active spaces: Fermion ircop:E1g 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 Fermion ircop:E1u 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 -------------------------------------- All dipole components are zero by symmetry Total time used in ONEGEN (CPU) 1.01701400s and (WALL) 1.35300000s Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 22(Proj: 22, Lindep: 0) Smin: 0.34E-03 L B1g * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.77E-02 L B2g * Deleted: 8(Proj: 8, Lindep: 0) Smin: 0.31E-02 L B3g * Deleted: 8(Proj: 8, Lindep: 0) Smin: 0.31E-02 S B3u * Deleted: 22(Proj: 22, Lindep: 0) Smin: 0.72E-07 S B2u * Deleted: 22(Proj: 22, Lindep: 0) Smin: 0.72E-07 S B1u * Deleted: 66(Proj: 66, Lindep: 0) Smin: 0.71E-07 S Au * Deleted: 8(Proj: 8, Lindep: 0) Smin: 0.11E-05 L B3u * Deleted: 8(Proj: 8, Lindep: 0) Smin: 0.31E-02 L B2u * Deleted: 8(Proj: 8, Lindep: 0) Smin: 0.31E-02 L B1u * Deleted: 22(Proj: 22, Lindep: 0) Smin: 0.34E-03 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.77E-02 S Ag * Deleted: 66(Proj: 66, Lindep: 0) Smin: 0.71E-07 S B1g * Deleted: 8(Proj: 8, Lindep: 0) Smin: 0.11E-05 S B2g * Deleted: 22(Proj: 22, Lindep: 0) Smin: 0.71E-07 S B3g * Deleted: 22(Proj: 22, Lindep: 0) Smin: 0.71E-07 >>> CPU time used in Lwdn_a is 0.71 seconds >>> WALL time used in Lwdn_a is 0.08 seconds Output from MODHAM ------------------ * Applied strict kinetic balance ! * Applied SL-regrouping on AO2MO tranf.matrix in SLSORT. Output from LINSYM ------------------ Parity MJ Functions(total) Functions(LC) Functions(SC) 1 1/2 216 108 108 1 -3/2 128 64 64 1 5/2 60 30 30 1 -7/2 16 8 8 -1 1/2 216 108 108 -1 -3/2 128 64 64 -1 5/2 60 30 30 -1 -7/2 16 8 8 ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 210 210 420 No. of positronic orbitals (NPSH): 210 210 420 Total no. of orbitals (NORB): 420 420 840 >>> CPU time used in PAMSET is 3.80 seconds >>> WALL time used in PAMSET is 2.05 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 ########## Fri Apr 16 20:23:36 2021 * AUTOCC( 0) : Initial occupation: * Closed shell SCF calculation with 166 electrons in 41 orbitals in Fermion irrep 1 and 42 orbitals in Fermion irrep 2 E_HOMO...E_LUMO, symmetry 1: 251 -0.37453 252 -0.25310 E_HOMO...E_LUMO, symmetry 2: 672 -0.32359 673 -0.13435 => Calculating sum of orbital energies It. 1 -25404.75261427 0.00D+00 0.00D+00 0.00D+00 2.13958300s Atom. scrpot Fri Apr 16 ########## START ITERATION NO. 2 ########## Fri Apr 16 20:23:38 2021 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 50.97% 12.42% 0.01% 0.05% 35.22513485s SOfock:SL 1.00D-12 51.60% 16.70% 0.01% 0.18% 6min30.913s >>> CPU time used in SO Fock is 7 minutes 9 seconds >>> WALL time used in SO Fock is 2 minutes 51 seconds E_HOMO...E_LUMO, symmetry 1: 251 -0.26159 252 0.04659 E_HOMO...E_LUMO, symmetry 2: 672 -0.17178 673 0.12766 >>> Total wall time: 2min51.449s, and total CPU time : 7min 9.948s ########## END ITERATION NO. 2 ########## Fri Apr 16 20:26:29 2021 It. 2 -43137.32224520 1.77D+04 7.35D+01 2.19D+01 2min51.449s LL SL Fri Apr 16 ########## START ITERATION NO. 3 ########## Fri Apr 16 20:26:29 2021 3 *** Differential density matrix. DCOVLP = 0.9694 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 52.37% 14.45% 0.01% 0.02% 34.70510864s SOfock:SL 1.00D-12 52.71% 18.78% 0.00% 0.12% 6min21.477s >>> CPU time used in SO Fock is 6 minutes 56 seconds >>> WALL time used in SO Fock is 2 minutes 41 seconds E_HOMO...E_LUMO, symmetry 1: 251 -0.35886 252 -0.02151 E_HOMO...E_LUMO, symmetry 2: 672 -0.27695 673 0.09237 >>> Total wall time: 2min42.430s, and total CPU time : 6min57.947s ########## END ITERATION NO. 3 ########## Fri Apr 16 20:29:12 2021 It. 3 -43137.62790314 3.06D-01 -2.58D-01 7.96D-01 DIIS 2 2min42.430s LL SL Fri Apr 16 ########## START ITERATION NO. 4 ########## Fri Apr 16 20:29:12 2021 4 *** Differential density matrix. DCOVLP = 1.0009 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 53.16% 15.40% 0.01% 0.01% 33.65344238s SOfock:SL 1.00D-12 53.18% 20.02% 0.00% 0.12% 6min14.569s >>> CPU time used in SO Fock is 6 minutes 48 seconds >>> WALL time used in SO Fock is 2 minutes 38 seconds E_HOMO...E_LUMO, symmetry 1: 251 -0.34196 252 -0.00371 E_HOMO...E_LUMO, symmetry 2: 672 -0.24829 673 0.10430 >>> Total wall time: 2min38.835s, and total CPU time : 6min50.156s ########## END ITERATION NO. 4 ########## Fri Apr 16 20:31:50 2021 It. 4 -43137.65744020 2.95D-02 1.24D-01 5.03D-01 DIIS 3 2min38.835s LL SL Fri Apr 16 ########## START ITERATION NO. 5 ########## Fri Apr 16 20:31:50 2021 5 *** Differential density matrix. DCOVLP = 0.9971 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 53.70% 16.01% 0.01% 0.02% 33.59521484s SOfock:SL 1.00D-12 53.57% 20.52% 0.01% 0.16% 6min12.770s >>> CPU time used in SO Fock is 6 minutes 47 seconds >>> WALL time used in SO Fock is 2 minutes 36 seconds E_HOMO...E_LUMO, symmetry 1: 251 -0.34367 252 -0.00368 E_HOMO...E_LUMO, symmetry 2: 672 -0.24914 673 0.10463 >>> Total wall time: 2min36.958s, and total CPU time : 6min47.887s ########## END ITERATION NO. 5 ########## Fri Apr 16 20:34:27 2021 It. 5 -43137.67842155 2.10D-02 -5.12D-02 3.38D-02 DIIS 4 2min36.958s LL SL Fri Apr 16 ########## START ITERATION NO. 6 ########## Fri Apr 16 20:34:27 2021 6 *** Differential density matrix. DCOVLP = 0.9996 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 54.59% 18.59% 0.01% 0.03% 32.71496582s SOfock:SL 1.00D-12 54.70% 23.00% 0.01% 0.29% 5min59.922s >>> CPU time used in SO Fock is 6 minutes 33 seconds >>> WALL time used in SO Fock is 2 minutes 28 seconds E_HOMO...E_LUMO, symmetry 1: 251 -0.34411 252 -0.00346 E_HOMO...E_LUMO, symmetry 2: 672 -0.24910 673 0.10487 >>> Total wall time: 2min29.352s, and total CPU time : 6min34.299s ########## END ITERATION NO. 6 ########## Fri Apr 16 20:36:57 2021 It. 6 -43137.67862885 2.07D-04 1.02D-02 1.95D-02 DIIS 5 2min29.352s LL SL Fri Apr 16 ########## START ITERATION NO. 7 ########## Fri Apr 16 20:36:57 2021 7 *** Differential density matrix. DCOVLP = 0.9998 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 54.97% 19.71% 0.01% 0.05% 32.10888672s SOfock:SL 1.00D-12 55.23% 24.30% 0.01% 0.36% 5min58.369s >>> CPU time used in SO Fock is 6 minutes 31 seconds >>> WALL time used in SO Fock is 2 minutes 25 seconds E_HOMO...E_LUMO, symmetry 1: 251 -0.34480 252 -0.00349 E_HOMO...E_LUMO, symmetry 2: 672 -0.24936 673 0.10486 >>> Total wall time: 2min25.717s, and total CPU time : 6min32.651s ########## END ITERATION NO. 7 ########## Fri Apr 16 20:39:22 2021 It. 7 -43137.67869480 6.60D-05 -4.91D-03 4.95D-03 DIIS 6 2min25.717s LL SL Fri Apr 16 ########## START ITERATION NO. 8 ########## Fri Apr 16 20:39:22 2021 8 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 55.24% 20.65% 0.01% 0.03% 32.11083984s SOfock:SL 1.00D-12 55.42% 25.30% 0.00% 0.31% 5min51.769s >>> CPU time used in SO Fock is 6 minutes 24 seconds >>> WALL time used in SO Fock is 2 minutes 22 seconds E_HOMO...E_LUMO, symmetry 1: 251 -0.34485 252 -0.00320 E_HOMO...E_LUMO, symmetry 2: 672 -0.24917 673 0.10502 >>> Total wall time: 2min23.187s, and total CPU time : 6min25.674s ########## END ITERATION NO. 8 ########## Fri Apr 16 20:41:46 2021 It. 8 -43137.67873993 4.51D-05 9.78D-04 2.75D-03 DIIS 7 2min23.187s LL SL Fri Apr 16 ########## START ITERATION NO. 9 ########## Fri Apr 16 20:41:46 2021 9 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 55.26% 20.61% 0.01% 0.04% 31.78808594s SOfock:SL 1.00D-12 55.46% 25.18% 0.00% 0.36% 5min53.189s >>> CPU time used in SO Fock is 6 minutes 25 seconds >>> WALL time used in SO Fock is 2 minutes 22 seconds E_HOMO...E_LUMO, symmetry 1: 251 -0.34489 252 -0.00313 E_HOMO...E_LUMO, symmetry 2: 672 -0.24911 673 0.10503 >>> Total wall time: 2min23.238s, and total CPU time : 6min26.945s ########## END ITERATION NO. 9 ########## Fri Apr 16 20:44:09 2021 It. 9 -43137.67875957 1.96D-05 -3.81D-04 1.27D-03 DIIS 8 2min23.238s LL SL Fri Apr 16 ########## START ITERATION NO. 10 ########## Fri Apr 16 20:44:09 2021 10 *** Differential density matrix. DCOVLP = 1.0001 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 55.44% 20.81% 0.01% 0.05% 31.79931641s SOfock:SL 1.00D-12 55.66% 25.25% 0.01% 0.41% 5min48.817s >>> CPU time used in SO Fock is 6 minutes 21 seconds >>> WALL time used in SO Fock is 2 minutes 21 seconds E_HOMO...E_LUMO, symmetry 1: 251 -0.34487 252 -0.00312 E_HOMO...E_LUMO, symmetry 2: 672 -0.24909 673 0.10503 >>> Total wall time: 2min22.429s, and total CPU time : 6min22.528s ########## END ITERATION NO. 10 ########## Fri Apr 16 20:46:31 2021 It. 10 -43137.67876263 3.06D-06 3.82D-04 3.25D-04 DIIS 9 2min22.429s LL SL Fri Apr 16 ########## START ITERATION NO. 11 ########## Fri Apr 16 20:46:31 2021 11 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 56.09% 22.82% 0.02% 0.08% 31.03881836s SOfock:SL 1.00D-12 56.74% 26.90% 0.02% 0.60% 5min39.514s >>> CPU time used in SO Fock is 6 minutes 11 seconds >>> WALL time used in SO Fock is 2 minutes 15 seconds E_HOMO...E_LUMO, symmetry 1: 251 -0.34487 252 -0.00313 E_HOMO...E_LUMO, symmetry 2: 672 -0.24909 673 0.10502 >>> Total wall time: 2min15.715s, and total CPU time : 6min12.429s ########## END ITERATION NO. 11 ########## Fri Apr 16 20:48:47 2021 It. 11 -43137.67876273 9.85D-08 -6.30D-05 5.95D-05 DIIS 9 2min15.715s LL SL Fri Apr 16 ########## START ITERATION NO. 12 ########## Fri Apr 16 20:48:47 2021 12 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 56.76% 25.02% 0.02% 0.09% 30.00024414s SOfock:SL 1.00D-12 58.12% 28.60% 0.00% 0.81% 5min25.200s >>> CPU time used in SO Fock is 5 minutes 56 seconds >>> WALL time used in SO Fock is 2 minutes 7 seconds E_HOMO...E_LUMO, symmetry 1: 251 -0.34487 252 -0.00313 E_HOMO...E_LUMO, symmetry 2: 672 -0.24909 673 0.10502 >>> Total wall time: 2min 7.720s, and total CPU time : 5min57.050s ########## END ITERATION NO. 12 ########## Fri Apr 16 20:50:55 2021 It. 12 -43137.67876273 5.84D-09 4.29D-06 1.33D-05 DIIS 9 2min 7.720s LL SL Fri Apr 16 ########## START ITERATION NO. 13 ########## Fri Apr 16 20:50:55 2021 13 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 57.54% 26.05% 0.04% 0.17% 29.38623047s SOfock:SL 1.00D-12 59.48% 28.90% 0.03% 1.21% 5min15.193s >>> CPU time used in SO Fock is 5 minutes 45 seconds >>> WALL time used in SO Fock is 2 minutes 1 second E_HOMO...E_LUMO, symmetry 1: 251 -0.34487 252 -0.00313 E_HOMO...E_LUMO, symmetry 2: 672 -0.24909 673 0.10502 >>> Total wall time: 2min 2.249s, and total CPU time : 5min46.460s ########## END ITERATION NO. 13 ########## Fri Apr 16 20:52:57 2021 It. 13 -43137.67876274 3.35D-10 -1.04D-06 2.80D-06 DIIS 9 2min 2.249s LL SL Fri Apr 16 ########## START ITERATION NO. 14 ########## Fri Apr 16 20:52:57 2021 14 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 58.89% 27.55% 0.06% 0.19% 28.31298828s SOfock:SL 1.00D-12 61.49% 29.37% 0.02% 1.59% 4min56.922s >>> CPU time used in SO Fock is 5 minutes 25 seconds >>> WALL time used in SO Fock is 1 minute 53 seconds E_HOMO...E_LUMO, symmetry 1: 251 -0.34487 252 -0.00313 E_HOMO...E_LUMO, symmetry 2: 672 -0.24909 673 0.10502 >>> Total wall time: 1min53.481s, and total CPU time : 5min27.024s ########## END ITERATION NO. 14 ########## Fri Apr 16 20:54:51 2021 It. 14 -43137.67876274 -7.28D-11 4.70D-07 3.19D-07 DIIS 9 1min53.481s LL SL Fri Apr 16 ########## START ITERATION NO. 15 ########## Fri Apr 16 20:54:51 2021 15 *** Differential density matrix. DCOVLP = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 61.61% 28.59% 0.15% 0.34% 26.25927734s SOfock:SL 1.00D-12 65.63% 28.57% 0.02% 2.95% 4min21.606s >>> CPU time used in SO Fock is 4 minutes 48 seconds >>> WALL time used in SO Fock is 1 minute 38 seconds >>> Total wall time: 1min39.062s, and total CPU time : 4min50.035s ########## END ITERATION NO. 15 ########## Fri Apr 16 20:56:30 2021 It. 15 -43137.67876274 3.06D-10 -4.27D-08 9.40D-08 DIIS 9 1min39.062s LL SL Fri Apr 16 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-07 Allowed convergence:1.000D-06 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -25404.75261427 0.00D+00 0.00D+00 0.00D+00 2.13958300s Atom. scrpot Fri Apr 16 It. 2 -43137.32224520 1.77D+04 7.35D+01 2.19D+01 2min51.449s LL SL Fri Apr 16 It. 3 -43137.62790314 3.06D-01 -2.58D-01 7.96D-01 DIIS 2 2min42.430s LL SL Fri Apr 16 It. 4 -43137.65744020 2.95D-02 1.24D-01 5.03D-01 DIIS 3 2min38.835s LL SL Fri Apr 16 It. 5 -43137.67842155 2.10D-02 -5.12D-02 3.38D-02 DIIS 4 2min36.958s LL SL Fri Apr 16 It. 6 -43137.67862885 2.07D-04 1.02D-02 1.95D-02 DIIS 5 2min29.352s LL SL Fri Apr 16 It. 7 -43137.67869480 6.60D-05 -4.91D-03 4.95D-03 DIIS 6 2min25.717s LL SL Fri Apr 16 It. 8 -43137.67873993 4.51D-05 9.78D-04 2.75D-03 DIIS 7 2min23.187s LL SL Fri Apr 16 It. 9 -43137.67875957 1.96D-05 -3.81D-04 1.27D-03 DIIS 8 2min23.238s LL SL Fri Apr 16 It. 10 -43137.67876263 3.06D-06 3.82D-04 3.25D-04 DIIS 9 2min22.429s LL SL Fri Apr 16 It. 11 -43137.67876273 9.85D-08 -6.30D-05 5.95D-05 DIIS 9 2min15.715s LL SL Fri Apr 16 It. 12 -43137.67876273 5.84D-09 4.29D-06 1.33D-05 DIIS 9 2min 7.720s LL SL Fri Apr 16 It. 13 -43137.67876274 3.35D-10 -1.04D-06 2.80D-06 DIIS 9 2min 2.249s LL SL Fri Apr 16 It. 14 -43137.67876274 -7.28D-11 4.70D-07 3.19D-07 DIIS 9 1min53.481s LL SL Fri Apr 16 It. 15 -43137.67876274 3.06D-10 -4.27D-08 9.40D-08 DIIS 9 1min39.062s LL SL Fri Apr 16 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 15 iterations. * Average elapsed time per iteration: No 2-ints : 1.68100000s LL SL : 2min20.844s TOTAL ENERGY ------------ Electronic energy : -44539.861869821805 Other contributions to the total energy Nuclear repulsion energy : 1402.116072299500 SS Coulombic correction : 0.067034786781 Sum of all contributions to the energy Total energy : -43137.678762735522 Eigenvalues ----------- * Block 1 in E1g: Omega = 1/2 * Closed shell, f = 1.0000 -3350.717518589 ( 2) -607.610413133 ( 2) -582.800345063 ( 2) -497.208890253 ( 2) -149.335989090 ( 2) -138.160654852 ( 2) -118.759528836 ( 2) -100.633098982 ( 2) -96.542791752 ( 2) -35.732411038 ( 2) -30.835414686 ( 2) -25.990480990 ( 2) -18.015879195 ( 2) -17.098324043 ( 2) -6.687867344 ( 2) -6.673774001 ( 2) -6.477022995 ( 2) -4.900374318 ( 2) -3.962675164 ( 2) -1.386788136 ( 2) -1.268032028 ( 2) -0.780311081 ( 2) -0.344867863 ( 2) * Virtual eigenvalues, f = 0.0000 -0.003129707 ( 2) 0.324187434 ( 2) 0.376023521 ( 2) 0.450401862 ( 2) 0.692756258 ( 2) 0.739139282 ( 2) 2.295933913 ( 2) 2.380246113 ( 2) 2.765961543 ( 2) 2.803052355 ( 2) 3.259933301 ( 2) 3.930977746 ( 2) 4.059577283 ( 2) 8.014540237 ( 2) 8.276329375 ( 2) 11.602149488 ( 2) 11.730273493 ( 2) 18.194575068 ( 2) 21.299079926 ( 2) 23.804027431 ( 2) 25.383166968 ( 2) 26.109089857 ( 2) 34.374810934 ( 2) 34.656318149 ( 2) 73.513033393 ( 2) 73.551902616 ( 2) 75.446848697 ( 2) 83.974077822 ( 2) 89.681567891 ( 2) 90.445244266 ( 2) 99.242157067 ( 2) 196.225368523 ( 2) 201.120841150 ( 2) 227.350056644 ( 2) 229.636313678 ( 2) 241.786204399 ( 2) 271.697482785 ( 2) 331.673799048 ( 2) 494.470222412 ( 2) 507.157013022 ( 2) 594.747952048 ( 2) 602.483460204 ( 2) 696.137042527 ( 2) 774.615534302 ( 2) 947.810505397 ( 2) 1210.146737922 ( 2) 1245.225952789 ( 2) 1757.985738895 ( 2) 1796.600358041 ( 2) 1815.574831383 ( 2) 2011.968012227 ( 2) 2411.999895365 ( 2) 2949.317227175 ( 2) 3054.585016335 ( 2) 4366.768420547 ( 2) 4848.530067125 ( 2) 5518.461647950 ( 2) 7328.567866029 ( 2) 7674.597889204 ( 2) 9799.100989984 ( 2) 10945.513348876 ( 2) 11390.997331905 ( 2) 19526.762396648 ( 2) 20742.659369124 ( 2) 20897.519527119 ( 2) 21586.004893763 ( 2) 23343.623974099 ( 2) 38430.063265389 ( 2) 42151.271574411 ( 2) 47807.131731539 ( 2) 65702.355153779 ( 2) 84220.723066868 ( 2) 96268.812986204 ( 2) 109859.512110360 ( 2) 170058.285330232 ( 2) 182342.930275375 ( 2) 195826.565972768 ( 2) 304225.745397369 ( 2) 359403.763617963 ( 2) 415217.241032001 ( 2) 517403.999867878 ( 2) 847134.973069175 ( 2) 914157.200154208 ( 2) 967829.475991674 ( 2) 1763064.854477933 ( 2) * Block 2 in E1g: Omega = 3/2 * Closed shell, f = 1.0000 -497.209190603 ( 2) -118.759975344 ( 2) -100.633248228 ( 2) -96.542837317 ( 2) -25.991051877 ( 2) -18.015912813 ( 2) -17.098299063 ( 2) -6.687821813 ( 2) -6.477005791 ( 2) -3.961349056 ( 2) -1.376160803 ( 2) -1.249683234 ( 2) * Virtual eigenvalues, f = 0.0000 0.018453262 ( 2) 0.436075556 ( 2) 0.497017264 ( 2) 0.709396535 ( 2) 2.230731336 ( 2) 2.385030074 ( 2) 2.763137840 ( 2) 2.809100219 ( 2) 3.970198499 ( 2) 7.992201547 ( 2) 8.317491892 ( 2) 11.599645070 ( 2) 11.731050875 ( 2) 21.312563694 ( 2) 25.351702592 ( 2) 26.134993433 ( 2) 34.372921915 ( 2) 34.656486231 ( 2) 73.488071839 ( 2) 75.461445222 ( 2) 83.986492699 ( 2) 89.680175668 ( 2) 90.445252483 ( 2) 196.203265050 ( 2) 201.130199504 ( 2) 227.349084711 ( 2) 229.636300488 ( 2) 271.708144496 ( 2) 494.452994118 ( 2) 507.163454501 ( 2) 594.747274572 ( 2) 602.483434506 ( 2) 774.624184054 ( 2) 1210.133827512 ( 2) 1245.230498498 ( 2) 1757.985381125 ( 2) 1796.600334324 ( 2) 2011.974740792 ( 2) 2949.308320258 ( 2) 3054.588063609 ( 2) 4848.534958835 ( 2) 7328.562709555 ( 2) 7674.599603481 ( 2) 10945.516527624 ( 2) 19526.760395112 ( 2) 20897.520151963 ( 2) 23343.625778871 ( 2) 47807.132631566 ( 2) 96268.813384416 ( 2) 195826.566128262 ( 2) 415217.241083844 ( 2) 967829.476005004 ( 2) * Block 3 in E1g: Omega = 5/2 * Closed shell, f = 1.0000 -96.542980022 ( 2) -17.098398709 ( 2) -6.687789816 ( 2) -6.476992338 ( 2) -1.256034955 ( 2) * Virtual eigenvalues, f = 0.0000 0.449890696 ( 2) 2.308628311 ( 2) 2.759629231 ( 2) 2.795198597 ( 2) 8.235606828 ( 2) 11.598592739 ( 2) 11.726260291 ( 2) 26.074465813 ( 2) 34.371907874 ( 2) 34.653560386 ( 2) 75.416640415 ( 2) 89.679355000 ( 2) 90.443207163 ( 2) 201.096250185 ( 2) 227.348454004 ( 2) 229.634883397 ( 2) 507.137578899 ( 2) 594.746783555 ( 2) 602.482510398 ( 2) 1245.211238334 ( 2) 1757.985126208 ( 2) 1796.599822620 ( 2) 3054.574827104 ( 2) 7674.592034485 ( 2) 20897.517316342 ( 2) * Block 4 in E1g: Omega = 7/2 * Closed shell, f = 1.0000 -6.477043360 ( 2) * Virtual eigenvalues, f = 0.0000 2.795678562 ( 2) 11.726420034 ( 2) 34.653591510 ( 2) 90.443089958 ( 2) 229.634738351 ( 2) 602.482401156 ( 2) 1796.599735810 ( 2) * Block 1 in E1u: Omega = 1/2 * Closed shell, f = 1.0000 -3350.717518551 ( 2) -607.610413108 ( 2) -582.800345859 ( 2) -497.208890267 ( 2) -149.335989027 ( 2) -138.160654845 ( 2) -118.759528874 ( 2) -100.633098977 ( 2) -96.542791744 ( 2) -35.732411057 ( 2) -30.835414640 ( 2) -25.990481558 ( 2) -18.015878813 ( 2) -17.098323707 ( 2) -6.687867597 ( 2) -6.673698825 ( 2) -6.477026498 ( 2) -4.900113471 ( 2) -3.960830992 ( 2) -1.379141130 ( 2) -1.249941272 ( 2) -0.617379954 ( 2) -0.319454843 ( 2) * Virtual eigenvalues, f = 0.0000 0.105022807 ( 2) 0.345688856 ( 2) 0.400175142 ( 2) 0.475101807 ( 2) 0.569594390 ( 2) 0.915805886 ( 2) 2.292929275 ( 2) 2.455853336 ( 2) 2.771463065 ( 2) 2.818397482 ( 2) 3.300916775 ( 2) 4.132851652 ( 2) 4.329367436 ( 2) 8.052948321 ( 2) 8.437077825 ( 2) 11.611005369 ( 2) 11.748107000 ( 2) 18.232633349 ( 2) 21.431457141 ( 2) 24.008591541 ( 2) 25.418246086 ( 2) 26.207248559 ( 2) 34.381503946 ( 2) 34.667145519 ( 2) 73.538542335 ( 2) 73.584887508 ( 2) 75.505360141 ( 2) 84.079817147 ( 2) 89.686450758 ( 2) 90.452520868 ( 2) 99.423216757 ( 2) 196.242571176 ( 2) 201.162281303 ( 2) 227.353188348 ( 2) 229.640944866 ( 2) 241.815347445 ( 2) 271.783029865 ( 2) 331.829813448 ( 2) 494.482972258 ( 2) 507.187502634 ( 2) 594.750002117 ( 2) 602.486483575 ( 2) 696.160331999 ( 2) 774.683245944 ( 2) 947.944308964 ( 2) 1210.156069803 ( 2) 1245.248263196 ( 2) 1757.986834609 ( 2) 1796.601965619 ( 2) 1815.592778372 ( 2) 2012.019969916 ( 2) 2412.110691516 ( 2) 2949.323600505 ( 2) 3054.600232823 ( 2) 4366.781437794 ( 2) 4848.567493410 ( 2) 5518.548085162 ( 2) 7328.571524323 ( 2) 7674.606548499 ( 2) 9799.109582923 ( 2) 10945.537624830 ( 2) 11391.060479919 ( 2) 19526.763795305 ( 2) 20742.664403817 ( 2) 20897.522744698 ( 2) 21586.048451597 ( 2) 23343.637798773 ( 2) 38430.092016901 ( 2) 42151.274177512 ( 2) 47807.138638902 ( 2) 65702.373515126 ( 2) 84220.724257265 ( 2) 96268.816036561 ( 2) 109859.523522253 ( 2) 170058.285809005 ( 2) 182342.937188310 ( 2) 195826.567158488 ( 2) 304225.749471331 ( 2) 359403.763782287 ( 2) 415217.241425314 ( 2) 517404.002186467 ( 2) 847134.973112447 ( 2) 914157.201407613 ( 2) 967829.476092350 ( 2) 1763064.855074136 ( 2) * Block 2 in E1u: Omega = 3/2 * Closed shell, f = 1.0000 -497.209190560 ( 2) -118.759975238 ( 2) -100.633248223 ( 2) -96.542837336 ( 2) -25.991050934 ( 2) -18.015912382 ( 2) -17.098301203 ( 2) -6.687821789 ( 2) -6.477001920 ( 2) -3.961665564 ( 2) -1.377658548 ( 2) -1.263084264 ( 2) -0.249087792 ( 2) * Virtual eigenvalues, f = 0.0000 0.400863394 ( 2) 0.489909117 ( 2) 0.546206558 ( 2) 2.267067068 ( 2) 2.358145855 ( 2) 2.760221360 ( 2) 2.797008601 ( 2) 3.902939912 ( 2) 8.008557799 ( 2) 8.258409484 ( 2) 11.598161432 ( 2) 11.727082946 ( 2) 21.266141677 ( 2) 25.362487575 ( 2) 26.093882226 ( 2) 34.372049103 ( 2) 34.654216214 ( 2) 73.496250672 ( 2) 75.432880452 ( 2) 83.950827200 ( 2) 89.679600994 ( 2) 90.443778570 ( 2) 196.209591461 ( 2) 201.109239523 ( 2) 227.348701098 ( 2) 229.635321206 ( 2) 271.680051756 ( 2) 494.457860296 ( 2) 507.147732137 ( 2) 594.747028448 ( 2) 602.482806898 ( 2) 774.602129894 ( 2) 1210.137464159 ( 2) 1245.218892170 ( 2) 1757.985250044 ( 2) 1796.600000739 ( 2) 2011.957876716 ( 2) 2949.310831394 ( 2) 3054.580115749 ( 2) 4848.522829637 ( 2) 7328.564159310 ( 2) 7674.595071911 ( 2) 10945.508666021 ( 2) 19526.760951763 ( 2) 20897.518466307 ( 2) 23343.621303701 ( 2) 47807.130396106 ( 2) 96268.812397320 ( 2) 195826.565744567 ( 2) 415217.240956562 ( 2) 967829.475972424 ( 2) * Block 3 in E1u: Omega = 5/2 * Closed shell, f = 1.0000 -96.542980000 ( 2) -17.098396356 ( 2) -6.687789703 ( 2) -6.476994120 ( 2) -1.252826265 ( 2) * Virtual eigenvalues, f = 0.0000 0.561219537 ( 2) 2.353533962 ( 2) 2.759653332 ( 2) 2.795347504 ( 2) 8.269734667 ( 2) 11.598601428 ( 2) 11.726359069 ( 2) 26.100668065 ( 2) 34.371912842 ( 2) 34.653603738 ( 2) 75.436595737 ( 2) 89.679358161 ( 2) 90.443229080 ( 2) 201.111534015 ( 2) 227.348456037 ( 2) 229.634896423 ( 2) 507.149259760 ( 2) 594.746784830 ( 2) 602.482518288 ( 2) 1245.219932758 ( 2) 1757.985126882 ( 2) 1796.599826714 ( 2) 3054.580802721 ( 2) 7674.595447077 ( 2) 20897.518586682 ( 2) * Block 4 in E1u: Omega = 7/2 * Closed shell, f = 1.0000 -6.477042805 ( 2) * Virtual eigenvalues, f = 0.0000 2.795683103 ( 2) 11.726406812 ( 2) 34.653587674 ( 2) 90.443089148 ( 2) 229.634738117 ( 2) 602.482401090 ( 2) 1796.599735795 ( 2) * Occupation in fermion symmetry E1g * Inactive orbitals 1/2 1/2 1/2 3/2 1/2 1/2 1/2 3/2 1/2 3/2 1/2 5/2 3/2 1/2 1/2 1/2 3/2 1/2 3/2 1/2 5/2 1/2 3/2 1/2 3/2 5/2 1/2 7/2 1/2 3/2 5/2 1/2 1/2 3/2 1/2 3/2 1/2 5/2 3/2 1/2 1/2 * Virtual orbitals 1/2 3/2 1/2 1/2 3/2 5/2 1/2 3/2 1/2 3/2 1/2 3/2 1/2 5/2 1/2 3/2 5/2 3/2 1/2 5/2 7/2 1/2 3/2 1/2 1/2 3/2 1/2 3/2 1/2 5/2 1/2 3/2 5/2 3/2 1/2 5/2 7/2 1/2 3/2 1/2 1/2 3/2 1/2 3/2 1/2 5/2 1/2 3/2 5/2 3/2 1/2 5/2 7/2 1/2 3/2 3/2 1/2 1/2 5/2 1/2 3/2 1/2 3/2 5/2 3/2 1/2 7/2 5/2 1/2 3/2 1/2 3/2 1/2 5/2 1/2 3/2 5/2 3/2 1/2 7/2 5/2 3/2 1/2 1/2 1/2 3/2 1/2 3/2 1/2 5/2 1/2 3/2 5/2 3/2 1/2 7/2 5/2 3/2 1/2 1/2 1/2 3/2 1/2 3/2 1/2 5/2 1/2 3/2 5/2 3/2 1/2 7/2 5/2 3/2 1/2 1/2 1/2 3/2 1/2 3/2 1/2 5/2 1/2 3/2 1/2 1/2 3/2 1/2 3/2 1/2 5/2 1/2 3/2 1/2 1/2 3/2 1/2 3/2 1/2 1/2 5/2 1/2 3/2 1/2 1/2 3/2 1/2 1/2 1/2 3/2 1/2 1/2 1/2 3/2 1/2 1/2 1/2 1/2 3/2 1/2 1/2 1/2 3/2 1/2 1/2 1/2 1/2 3/2 1/2 * Occupation in fermion symmetry E1u * Inactive orbitals 1/2 1/2 1/2 3/2 1/2 1/2 1/2 3/2 1/2 3/2 1/2 5/2 3/2 1/2 1/2 1/2 3/2 1/2 3/2 1/2 5/2 1/2 3/2 1/2 3/2 5/2 1/2 7/2 1/2 3/2 5/2 1/2 3/2 1/2 1/2 3/2 3/2 5/2 1/2 1/2 1/2 3/2 * Virtual orbitals 1/2 1/2 1/2 3/2 1/2 3/2 3/2 5/2 1/2 1/2 3/2 1/2 5/2 3/2 1/2 5/2 3/2 1/2 5/2 7/2 3/2 1/2 1/2 3/2 1/2 1/2 3/2 1/2 3/2 5/2 1/2 3/2 5/2 1/2 5/2 7/2 3/2 1/2 1/2 3/2 1/2 1/2 3/2 1/2 3/2 5/2 1/2 5/2 3/2 1/2 7/2 5/2 3/2 1/2 3/2 1/2 1/2 3/2 5/2 1/2 3/2 1/2 5/2 3/2 1/2 7/2 5/2 3/2 1/2 1/2 3/2 1/2 3/2 5/2 1/2 5/2 3/2 1/2 7/2 5/2 3/2 1/2 1/2 3/2 1/2 1/2 3/2 1/2 3/2 5/2 1/2 5/2 3/2 1/2 7/2 5/2 3/2 1/2 1/2 3/2 1/2 1/2 3/2 1/2 3/2 5/2 1/2 5/2 3/2 1/2 7/2 5/2 3/2 1/2 1/2 3/2 1/2 1/2 3/2 1/2 3/2 5/2 1/2 1/2 3/2 1/2 1/2 3/2 1/2 3/2 5/2 1/2 1/2 3/2 1/2 1/2 3/2 1/2 1/2 3/2 5/2 1/2 1/2 3/2 1/2 1/2 1/2 3/2 1/2 1/2 1/2 3/2 1/2 1/2 1/2 1/2 3/2 1/2 1/2 1/2 3/2 1/2 1/2 1/2 1/2 3/2 1/2 1/2 * Occupation of subblocks E1g: 1/2 3/2 5/2 7/2 closed shells (f=1.0000): 23 12 5 1 virtual shells (f=0.0000): 85 52 25 7 tot.num. of pos.erg shells: 108 64 30 8 E1u: 1/2 3/2 5/2 7/2 closed shells (f=1.0000): 23 13 5 1 virtual shells (f=0.0000): 85 51 25 7 tot.num. of pos.erg shells: 108 64 30 8 * HOMO - LUMO gap: E(LUMO) : -0.00312971 au (symmetry E1g) - E(HOMO) : -0.24908779 au (symmetry E1u) ------------------------------------------ gap : 0.24595808 au ************************************************************************** **************** Transformation to Molecular Spinor Basis **************** ************************************************************************** Written by Luuk Visscher, Jon Laerdahl & Trond Saue Odense, 1997 ************************************************************************ **************** Transformation of 2-electron integrals **************** ************************************************************************ Transformation started at : Fri Apr 16 20:56:30 2021 * REACMO: Coefficients read from file DFCOEF - Total energy: -43137.6787627352169 * Heading :DIRAC: No title specified !!! Fri Apr 16 20:54:50 2021 Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 1.0000 au. Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 1.0000 au. Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 1.0000 au. Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 1.0000 au. Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 1.0000 au. Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 1.0000 au. Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 1.0000 au. Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 1.0000 au. * Orbital ranges for 4-index transformation: * Fermion ircop E1g Index 1 39 orbitals 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 Index 2 39 orbitals 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 Index 3 39 orbitals 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 Index 4 39 orbitals 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 * Fermion ircop E1u Index 1 39 orbitals 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 Index 2 39 orbitals 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 Index 3 39 orbitals 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 Index 4 39 orbitals 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 (PAMTRA) Orbitals read from DFCOEF * Core orbital ranges for 2-index transformation: * Fermion ircop E1g Index 1 34 orbitals 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 * Fermion ircop E1u Index 1 34 orbitals 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 ************************************************************************** **************** Transformation to Molecular Spinor Basis **************** ************************************************************************** Written by Luuk Visscher, Jon Laerdahl & Trond Saue Odense, 1997 ********************************************************************** **************** Transformation of property integrals **************** ********************************************************************** Transformation started at : Fri Apr 16 20:56:30 2021 * REACMO: Coefficients read from file DFCOEF - Total energy: -43137.6787627352169 * Heading :DIRAC: No title specified !!! Fri Apr 16 20:54:50 2021 Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 1.0000 au. Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 1.0000 au. Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 1.0000 au. Energy selection of active orbitals : -2.00 < Eps. < 10.00 with a mininum gap of 1.0000 au. * Fermion ircop E1g Index 1 39 orbitals 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 Index 2 39 orbitals 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 * Fermion ircop E1u Index 1 39 orbitals 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 Index 2 39 orbitals 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 ************************************************************************** **************** Transformation to Molecular Spinor Basis **************** ************************************************************************** Written by Luuk Visscher, Jon Laerdahl & Trond Saue Odense, 1997 ******************************************************************** **************** Transformation of core Fock matrix **************** ******************************************************************** Transformation started at : Fri Apr 16 20:56:30 2021 * REACMO: Coefficients read from file DFCOEF - Total energy: -43137.6787627352169 * Heading :DIRAC: No title specified !!! Fri Apr 16 20:54:50 2021 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 51.73% 12.87% 0.04% 0.14% 35.04052734s SOfock:SL 1.00D-12 52.15% 17.25% 0.04% 0.43% 6min25.957s >>> CPU time used in SO Fock is 7 minutes 1 second >>> WALL time used in SO Fock is 2 minutes 46 seconds * REAFCK: Fock matrix read from file DFFCK1 * Heading :DIRAC: No title specified !!! Fri Apr 16 20:23:36 2021 Core energy (includes nuclear repulsion) : -42949.0504252661 - Electronic part : -44351.2335323524 - One-electron terms : -59377.4234894086 - Two-electron terms : 15026.1899570562 MOLFDIR file MRCONEE is written - Integral class 1 : (LL|??) - Beginning task 1 of 12 after 0. seconds and 0. CPU-seconds - Beginning task 2 of 12 after 10. seconds and 109. CPU-seconds - Beginning task 3 of 12 after 41. seconds and 458. CPU-seconds - Beginning task 4 of 12 after 126. seconds and 1540. CPU-seconds - Beginning task 5 of 12 after 266. seconds and 3467. CPU-seconds - Beginning task 6 of 12 after 422. seconds and 5600. CPU-seconds - Beginning task 7 of 12 after 698. seconds and 9566. CPU-seconds - Beginning task 8 of 12 after 1027. seconds and 14320. CPU-seconds - Beginning task 9 of 12 after 1423. seconds and 20058. CPU-seconds - Beginning task 10 of 12 after 1651. seconds and 23200. CPU-seconds - Beginning task 11 of 12 after 2273. seconds and 32269. CPU-seconds - Beginning task 12 of 12 after 2997. seconds and 42884. CPU-seconds - Integral class 2 : (SS|??) - Beginning task 13 of 34 after 3523. seconds and 50462. CPU-seconds - Beginning task 14 of 34 after 3524. seconds and 50478. CPU-seconds - Beginning task 15 of 34 after 3526. seconds and 50514. CPU-seconds - Beginning task 16 of 34 after 3529. seconds and 50576. CPU-seconds - Beginning task 17 of 34 after 3573. seconds and 51438. CPU-seconds - Beginning task 18 of 34 after 3653. seconds and 52916. CPU-seconds - Beginning task 19 of 34 after 3684. seconds and 53574. CPU-seconds - Beginning task 20 of 34 after 3718. seconds and 54324. CPU-seconds - Beginning task 21 of 34 after 3757. seconds and 55154. CPU-seconds - Beginning task 22 of 34 after 3776. seconds and 55554. CPU-seconds - Beginning task 23 of 34 after 3976. seconds and 59230. CPU-seconds - Beginning task 24 of 34 after 4219. seconds and 63654. CPU-seconds - Beginning task 25 of 34 after 4462. seconds and 68203. CPU-seconds - Beginning task 26 of 34 after 4609. seconds and 70929. CPU-seconds - Beginning task 27 of 34 after 4756. seconds and 73660. CPU-seconds - Beginning task 28 of 34 after 4846. seconds and 75482. CPU-seconds - Beginning task 29 of 34 after 5251. seconds and 82850. CPU-seconds - Beginning task 30 of 34 after 5701. seconds and 91074. CPU-seconds - Beginning task 31 of 34 after 6207. seconds and 100452. CPU-seconds - Beginning task 32 of 34 after 6467. seconds and 105257. CPU-seconds - Beginning task 33 of 34 after 7116. seconds and 117042. CPU-seconds - Beginning task 34 of 34 after 7819. seconds and 129866. CPU-seconds * Screening statistics: (LL|LL)ints : 49.68% (SS|LL)ints : 52.92% Total : 52.63% - Starting symmetrization after 8306.99 seconds - Finished symmetrization after 8307.82 seconds - Binary file MDCINT was written. ------ Timing report (in CPU seconds) of module integral transformation Time in Initializing MS4IND file 0.139 seconds Time in Computing+transform. integral 139054.333 seconds Time in Symmetrizing MO integrals 0.831 seconds ------ End of timing report ------ Total wall time used in PAMTRA : 02:21:15 Total CPU time used in PAMTRA (master only) : 38:44:38 Transformation ended at : Fri Apr 16 23:17:45 2021 ---< Process 1 of 1----< Relativistic Coupled Cluster program RELCCSD Written by : Lucas Visscher NASA Ames Research Center (1994) Rijks Universiteit Groningen (1995) Odense Universitet (1996-1997) VU University Amsterdam (1998-present) This module is documented in - Initial implementation : L. Visscher, T.J. Lee and K.G. Dyall, J. Chem. Phys. 105 (1996) 8769. - Fock Space (FSCC): L. Visscher, E. Eliav and U. Kaldor, J. Chem. Phys. 115 (2002) 9720. - Intermediate Hamiltonian E. Eliav, M. J. Vilkas, Y. Ishikawa, and U. Kaldor, J. Chem. Phys. 122 (2005) 224113. - Parallelization : M. Pernpointner and L. Visscher, J. Comp. Chem. 24 (2003) 754. - MP2 expectation values : J.N.P. van Stralen, L. Visscher, C.V. Larsen and H.J.Aa. Jensen," Chem. Phys. 311 (2005) 81. - CC expectation values : A. Shee, L. Visscher, and T. Saue, J. Chem. Phys. 145 (2016) 184107. - EOM-IP/EA/EE energies : A. Shee, T. Saue, L. Visscher, and A.S.P. Gomes, J. Chem. Phys. 149 (2018) 174113. Today is : 16 Apr 21 The time is : 23:17:45 Initializing word-addressable I/O : the FORTRAN-interface is used with 16 KB records =========================================================================== **RELCC: Set-up for Coupled Cluster calculations =========================================================================== * General print level : 1 NEL_F1: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Total memory available : 16384.00 MB 16.000 GB INFO: No old restart file(s) found! Configuration in highest pointgroup Eg Eg Eu Eu Spinor class : occupied 7 7 8 8 Spinor class : virtual 32 32 31 31 Configuration in abelian subgroup 1g -1g 3g -3g 5g -5g 7g -7g Spinor class : occupied 4 4 2 2 1 1 0 0 Spinor class : virtual 15 15 11 11 5 5 1 1 Configuration in abelian subgroup 1u -1u 3u -3u 5u -5u 7u -7u Spinor class : occupied 4 4 3 3 1 1 0 0 Spinor class : virtual 15 15 10 10 5 5 1 1 Number of electrons : 30 Total charge of the system : 0 Number of virtual spinors : 126 Complex arithmetic mode : F Do integral sorting : T Do energy calculation : T Do gradient calculation : F Do response calculation : F Debug information : F Timing information : F Print level : 1 Memory limit (MWord) : 2048 Interface used : DIRAC6 Leave after calculating the total memory demand : F Memory for reading and sorting integrals : 10405301 8-byte words Core used for calculating amplitudes : 4476649 8-byte words Core used for in core evaluation of triples : 4290501 8-byte words Core used for EOMCC calculation : 13529432 8-byte words Memory used for active modules : 13529432 8-byte words Predicted RelCC memory demand: 103.22 MB Predicted RelCC memory demand: 0.101 GB Expanding and sorting integrals to unique types : Type OOOO : 14343 integrals Type VOOO : 119062 integrals Type VVOO : 240327 integrals Type VOVO : 993894 integrals Type VOVV : 2009880 integrals Type VVVV : 4071943 integrals Start sorting of integral classes at 16 Apr 21 23:17:45 Sorting of first 4 classes done at 16 Apr 21 23:17:46 Need 1 passes to sort VOVV integrals Pass 1 ended at 16 Apr 21 23:17:47 VOVV sorting done at 16 Apr 21 23:17:47 Need 1 passes to sort VVVV integrals Pass 1 ended at 16 Apr 21 23:17:47 VVVV sorting done at 16 Apr 21 23:17:47 Reading Coulomb integrals : File date : 16 Apr 21 File time : 23:17:47 # of integrals 9907168 Finished sorting of integrals Checking the orbital energies, the program computes the diagonal elements of the reconstructed Fock matrix. Differences with the reference orbital energies are given if above a treshold or if iprnt > 1 Spinor Abelian Rep. Energy Recalc. Energy O 1 1 1g -1.3867881357 -0.9076952193 O 2 2 1g -1.2680320285 -0.8345756220 O 3 3 1g -0.7803110806 -0.5006485426 O 4 4 1g -0.3448678626 -0.1526796833 O 1 5 -1g -1.3867881357 -0.9266121038 O 2 6 -1g -1.2680320285 -0.8288506579 O 3 7 -1g -0.7803110806 -0.5008571025 O 4 8 -1g -0.3448678626 -0.1392792029 O 1 9 3g -1.3761608032 -0.9193308710 O 2 10 3g -1.2496832343 -0.8267490015 O 1 11 -3g -1.3761608032 -0.9296750515 O 2 12 -3g -1.2496832343 -0.8164048210 O 1 13 5g -1.2560349548 -0.8292267574 O 1 14 -5g -1.2560349548 -0.8292267574 O 1 15 1u -1.3791411299 -0.8949058360 O 2 16 1u -1.2499412723 -0.8629855160 O 3 17 1u -0.6173799543 -0.3577505663 O 4 18 1u -0.3194548427 -0.1835960985 O 1 19 -1u -1.3791411299 -0.9150800859 O 2 20 -1u -1.2499412723 -0.8553068447 O 3 21 -1u -0.6173799543 -0.3761544854 O 4 22 -1u -0.3194548427 -0.1526966007 O 1 23 3u -1.3776585477 -0.9189606780 O 2 24 3u -1.2630842641 -0.8410402702 O 3 25 3u -0.2490877916 -0.1253071979 O 1 26 -3u -1.3776585477 -0.9307294575 O 2 27 -3u -1.2630842641 -0.8314298112 O 3 28 -3u -0.2490877916 -0.1231488774 O 1 29 5u -1.2528262655 -0.8263791948 O 1 30 -5u -1.2528262655 -0.8263791948 V 1 31 1g -0.0031297074 0.0585912035 V 2 32 1g 0.3241874341 0.3813304547 V 3 33 1g 0.3760235209 0.4227487323 V 4 34 1g 0.4504018624 0.4964135029 V 5 35 1g 0.6927562580 0.7448192822 V 6 36 1g 0.7391392818 0.7898290694 V 7 37 1g 2.2959339126 2.3734692630 V 8 38 1g 2.3802461132 2.4520178940 V 9 39 1g 2.7659615430 2.9361139703 V 10 40 1g 2.8030523549 2.9690402631 V 11 41 1g 3.2599333007 3.3413739290 V 12 42 1g 3.9309777462 4.0082653788 V 13 43 1g 4.0595772830 4.1341562372 V 14 44 1g 8.0145402368 8.0829130804 V 15 45 1g 8.2763293748 8.3408217429 V 1 46 -1g -0.0031297074 0.0585912035 V 2 47 -1g 0.3241874341 0.3813304547 V 3 48 -1g 0.3760235209 0.4227487323 V 4 49 -1g 0.4504018624 0.4964135029 V 5 50 -1g 0.6927562580 0.7448192822 V 6 51 -1g 0.7391392818 0.7898290694 V 7 52 -1g 2.2959339126 2.3734692630 V 8 53 -1g 2.3802461132 2.4520178940 V 9 54 -1g 2.7659615430 2.9361139703 V 10 55 -1g 2.8030523549 2.9690402631 V 11 56 -1g 3.2599333007 3.3413739290 V 12 57 -1g 3.9309777462 4.0082653788 V 13 58 -1g 4.0595772830 4.1341562372 V 14 59 -1g 8.0145402368 8.0829130804 V 15 60 -1g 8.2763293748 8.3408217429 V 1 61 3g 0.0184532624 0.0668604395 V 2 62 3g 0.4360755561 0.4750992352 V 3 63 3g 0.4970172640 0.5411853278 V 4 64 3g 0.7093965349 0.7503045361 V 5 65 3g 2.2307313364 2.2994462249 V 6 66 3g 2.3850300741 2.4594049611 V 7 67 3g 2.7631378402 2.9331885152 V 8 68 3g 2.8091002186 2.9742587513 V 9 69 3g 3.9701984995 4.0407654717 V 10 70 3g 7.9922015470 8.0572837787 V 11 71 3g 8.3174918917 8.3812787248 V 1 72 -3g 0.0184532624 0.0668604395 V 2 73 -3g 0.4360755561 0.4750992352 V 3 74 -3g 0.4970172640 0.5411853278 V 4 75 -3g 0.7093965349 0.7503045361 V 5 76 -3g 2.2307313364 2.2994462249 V 6 77 -3g 2.3850300741 2.4594049611 V 7 78 -3g 2.7631378402 2.9331885152 V 8 79 -3g 2.8091002186 2.9742587513 V 9 80 -3g 3.9701984995 4.0407654717 V 10 81 -3g 7.9922015470 8.0572837787 V 11 82 -3g 8.3174918917 8.3812787248 V 1 83 5g 0.4498906963 0.4849631869 V 2 84 5g 2.3086283111 2.3736235900 V 3 85 5g 2.7596292313 2.9282636303 V 4 86 5g 2.7951985966 2.9629329046 V 5 87 5g 8.2356068283 8.2977994270 V 1 88 -5g 0.4498906963 0.4849631869 V 2 89 -5g 2.3086283111 2.3736235900 V 3 90 -5g 2.7596292313 2.9282636303 V 4 91 -5g 2.7951985966 2.9629329046 V 5 92 -5g 8.2356068283 8.2977994270 V 1 93 7g 2.7956785617 2.9610953642 V 1 94 -7g 2.7956785617 2.9610953642 V 1 95 1u 0.1050228073 0.2189187968 V 2 96 1u 0.3456888559 0.4507306858 V 3 97 1u 0.4001751417 0.5383103897 V 4 98 1u 0.4751018075 0.5981289213 V 5 99 1u 0.5695943905 0.6744376794 V 6 100 1u 0.9158058859 1.0188864695 V 7 101 1u 2.2929292750 2.4434732053 V 8 102 1u 2.4558533359 2.6128722577 V 9 103 1u 2.7714630651 3.1079134920 V 10 104 1u 2.8183974823 3.1393436328 V 11 105 1u 3.3009167751 3.4641924265 V 12 106 1u 4.1328516524 4.2806156647 V 13 107 1u 4.3293674361 4.4753744788 V 14 108 1u 8.0529483208 8.1866228198 V 15 109 1u 8.4370778253 8.5635402989 V 1 110 -1u 0.1050228073 0.2189187968 V 2 111 -1u 0.3456888559 0.4507306858 V 3 112 -1u 0.4001751417 0.5383103897 V 4 113 -1u 0.4751018075 0.5981289213 V 5 114 -1u 0.5695943905 0.6744376794 V 6 115 -1u 0.9158058859 1.0188864695 V 7 116 -1u 2.2929292750 2.4434732053 V 8 117 -1u 2.4558533359 2.6128722577 V 9 118 -1u 2.7714630651 3.1079134920 V 10 119 -1u 2.8183974823 3.1393436328 V 11 120 -1u 3.3009167751 3.4641924265 V 12 121 -1u 4.1328516524 4.2806156647 V 13 122 -1u 4.3293674361 4.4753744788 V 14 123 -1u 8.0529483208 8.1866228198 V 15 124 -1u 8.4370778253 8.5635402989 V 1 125 3u 0.4008633937 0.5194227021 V 2 126 3u 0.4899091175 0.6167497078 V 3 127 3u 0.5462065576 0.6476342880 V 4 128 3u 2.2670670680 2.4154681029 V 5 129 3u 2.3581458545 2.5009803308 V 6 130 3u 2.7602213598 3.1014025653 V 7 131 3u 2.7970086012 3.1322628957 V 8 132 3u 3.9029399119 4.0571341557 V 9 133 3u 8.0085577993 8.1425076026 V 10 134 3u 8.2584094839 8.3874510032 V 1 135 -3u 0.4008633937 0.5194227021 V 2 136 -3u 0.4899091175 0.6167497078 V 3 137 -3u 0.5462065576 0.6476342880 V 4 138 -3u 2.2670670680 2.4154681029 V 5 139 -3u 2.3581458545 2.5009803308 V 6 140 -3u 2.7602213598 3.1014025653 V 7 141 -3u 2.7970086012 3.1322628957 V 8 142 -3u 3.9029399119 4.0571341557 V 9 143 -3u 8.0085577993 8.1425076026 V 10 144 -3u 8.2584094839 8.3874510032 V 1 145 5u 0.5612195366 0.6596675493 V 2 146 5u 2.3535339615 2.4956147792 V 3 147 5u 2.7596533319 3.1017676314 V 4 148 5u 2.7953475045 3.1319033156 V 5 149 5u 8.2697346670 8.3984959113 V 1 150 -5u 0.5612195366 0.6596675493 V 2 151 -5u 2.3535339615 2.4956147792 V 3 152 -5u 2.7596533319 3.1017676314 V 4 153 -5u 2.7953475045 3.1319033156 V 5 154 -5u 8.2697346670 8.3984959113 V 1 155 7u 2.7956831026 3.1324488125 V 1 156 -7u 2.7956831026 3.1324488125 The diagonal elements of the recomputed Fock matrix (right column) are used in perturbation expressions. Use the perturbative values (MP2, CCSD[T]/(T)/-T) with care, especially in open shell calculations because the orbitals need not always be semi-canonical as was assumed in the derivation of the expressions. The missing terms may be important ! Nuclear repulsion + core energy : -42949.050425266075763 Zero order electronic energy : -19.963662109345794 First order electronic energy : -163.276054122538341 Electronic energy : -183.239716231884131 SCF energy : -43132.290141497956938 Energy calculations MP2 module active : T CCSD module active : T CCSD(T) module active : T MP2 results SCF energy : -43132.290141497956938 MP2 correlation energy : -0.671925996845836 Total MP2 energy : -43132.962067494801886 T1 diagnostic : 0.070253745851942 CCSD options : Maximum number of iterations : 45 Maximum size of DIIS space : 8 Convergence criterium : 0.1E-11 NIT ENERGY RMS T1-DIAGN 0 -0.650794917345525 1.000000000000000 0.07025 1 -0.919611845670395 0.001184605734086 0.13346 2 -0.923464968379659 0.001378625348622 0.13498 3 -0.984488698839321 0.001368035502334 0.16334 4 -1.026632411133223 0.000814425618141 0.18105 5 -1.059506732408630 0.000645604129823 0.19799 6 -1.076138249571749 0.000461766420416 0.20107 7 -1.089242702659412 0.000421170878707 0.20373 8 -1.088491236376916 0.000383756284639 0.20169 9 -1.109519991478546 0.000301637785147 0.20896 10 -1.105801967459454 0.000315756770460 0.20605 11 -1.106913942083433 0.000282733703254 0.20705 12 -1.110586854625015 0.000240977534408 0.20853 13 -1.112591348289429 0.000214277115002 0.21034 14 -1.112660632908093 0.000152340854335 0.21112 15 -1.116125122433393 0.000113440053242 0.21460 16 -1.117157836744503 0.000120382265033 0.21611 17 -1.116306711831958 0.000112517832727 0.21549 18 -1.116675526433438 0.000106034901829 0.21585 19 -1.116394964755501 0.000094716934378 0.21611 20 -1.116124013999369 0.000077047978939 0.21615 21 -1.117054208848715 0.000054081231173 0.21786 22 -1.117402245674857 0.000057066248189 0.21892 23 -1.117302529878805 0.000042716993918 0.21922 24 -1.117337414623293 0.000032941479285 0.21954 25 -1.117397798137648 0.000030607549503 0.21994 26 -1.117477432706075 0.000029976386306 0.22027 27 -1.117552003572272 0.000023915148719 0.22074 28 -1.117570648316185 0.000023138428594 0.22098 29 -1.117599906433964 0.000020420452933 0.22137 30 -1.117654699853437 0.000014725166827 0.22153 31 -1.117682026548845 0.000011479721396 0.22159 32 -1.117659797477506 0.000008937575887 0.22160 33 -1.117654393334351 0.000008077469092 0.22161 34 -1.117652057172208 0.000007393547669 0.22164 35 -1.117695688632455 0.000006749514006 0.22172 36 -1.117738625158444 0.000005890270531 0.22187 37 -1.117754001990803 0.000004799658180 0.22198 38 -1.117740967297921 0.000004245755700 0.22206 39 -1.117734981268568 0.000003770744812 0.22211 40 -1.117732628241336 0.000003265215690 0.22211 41 -1.117752227939985 0.000002956687109 0.22216 42 -1.117773360378617 0.000002683999548 0.22222 43 -1.117759948348609 0.000002469989553 0.22221 44 -1.117756432516940 0.000002055880273 0.22225 45 -1.117768564554876 0.000002215568586 0.22227 WARNING: Requested convergence not reached in CCSD :RMS = 0.000002215568586 CCSD results SCF energy : -43132.290141497956938 CCSD correlation energy : -1.117768564554876 Total CCSD energy : -43133.407910062509472 T1 diagnostic : 0.222274740429714 Convergence : 0.000002215568586 Number or iterations used : 45 WARNING : Calculating CCSD(T) energies with MP2/unconverged amplitudes Perturbative treatment of triple excitations SCF energy : -43132.290141497956938 CCSD correlation energy : -1.117768564554876 4th order triples correction : -0.261341348243367 5th order triples (T) correction : 0.109365789458139 5th order triples -T correction : 0.006259203143271 Total CCSD+T energy : -43133.669251410756260 Total CCSD(T) energy : -43133.559885621296417 Total CCSD-T energy : -43133.662992207609932 Equation of Motion CC module setup Requested 2 root(s) for symmetry: 0u(17) Requested 2 root(s) for symmetry: 2u(18) Requested 2 root(s) for symmetry: -2u(19) Requested 2 root(s) for symmetry: 4u(20) Requested 2 root(s) for symmetry: -4u(21) Requested 2 root(s) for symmetry: 6u(22) constructing intermediates for EOM-EE done with Fbar_mi done with Fbar_me done with Fbar_ae done with W_ijmn done with Wbar_mbej done with W_mbej done with W_ejmb done with W_iemn done with W_efam done with W_efam diagram #2 Sync done W_efam diagram #2 done with W_mnie done with W_amef Configuration variables for matrix-free diagonalizer output written to unit : 6 verbose output : F convergence control convergence threshold : 1.0000000000000000E-008 maximum subspace size : 128 maximum number of iterations : 80 refresh trial vectors : F restart/data storage save subspaces : F save sigma vectors : F save results : F diagonalization characteristics solve for right eigenvectors : T solve for left eigenvectors : F symmetric eigenproblem : F complex mode (real variables) : F root following via overlap : F energy shift in eigval sorting: F shift value, real part : 0.0000000000000000 shift value, imag. part : 0.0000000000000000 <<< SOLVING RHS EOM-EE EQUATIONS FOR SYMMETRY 0u(17) >>> Using (reordered) unit vectors as trial vectors Requested 2 eigenvales Iteration 1 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.262829E-01 Eigenvalue 2 : 0.137643E+00 Root 1 ||q_k,M|| 0.236735E+00 Root 2 ||q_k,M|| 0.296865E+00 Iteration 2 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.442513E-01 Eigenvalue 2 : 0.984849E-01 + 0.162187E+00 i Root 1 ||q_k,M|| 0.163497E+00 Root 2 ||q_k,M|| 0.198917E+00 Iteration 3 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.498672E-01 Eigenvalue 2 : 0.780428E-01 Root 1 ||q_k,M|| 0.123076E+00 Root 2 ||q_k,M|| 0.285576E+00 Iteration 4 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.651242E-01 Eigenvalue 2 : 0.121914E+00 Root 1 ||q_k,M|| 0.553448E+00 Root 2 ||q_k,M|| 0.366320E+00 Iteration 5 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.125144E+00 + 0.462157E+00 i Eigenvalue 2 : 0.125144E+00 Root 1 ||q_k,M|| 0.257525E+00 Root 2 ||q_k,M|| 0.116858E+00 Iteration 6 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.759046E-01 Eigenvalue 2 : 0.759046E-01 Root 1 ||q_k,M|| 0.133360E+00 Root 2 ||q_k,M|| 0.540328E-01 Iteration 7 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.641880E-01 + 0.428401E+00 i Eigenvalue 2 : 0.163715E+00 - 0.428401E+00 i Root 1 ||q_k,M|| 0.117543E+00 Root 2 ||q_k,M|| 0.270476E+00 Iteration 8 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.758675E-01 - 0.423909E+00 i Eigenvalue 2 : 0.140696E+00 Root 1 ||q_k,M|| 0.105989E+00 Root 2 ||q_k,M|| 0.243031E+00 Iteration 9 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.590796E-01 Eigenvalue 2 : 0.181263E+00 Root 1 ||q_k,M|| 0.608461E-01 Root 2 ||q_k,M|| 0.356064E+00 Iteration 10 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.776453E-01 + 0.478774E+00 i Eigenvalue 2 : 0.145969E+00 - 0.480380E+00 i Root 1 ||q_k,M|| 0.778697E-01 Root 2 ||q_k,M|| 0.167303E+00 Iteration 11 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.686997E-01 Eigenvalue 2 : 0.162459E+00 Root 1 ||q_k,M|| 0.811121E-01 Root 2 ||q_k,M|| 0.346925E+00 Iteration 12 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.877900E-01 + 0.416763E+00 i Eigenvalue 2 : 0.112621E+00 + 0.473007E+00 i Root 1 ||q_k,M|| 0.630903E-01 Root 2 ||q_k,M|| 0.135169E+00 Iteration 13 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.898443E-01 - 0.352192E+00 i Eigenvalue 2 : 0.170192E+00 + 0.352192E+00 i Root 1 ||q_k,M|| 0.462141E-01 Root 2 ||q_k,M|| 0.191919E+00 Iteration 14 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.870997E-01 - 0.953606E-01 i Eigenvalue 2 : 0.142387E+00 + 0.953606E-01 i Root 1 ||q_k,M|| 0.532775E-01 Root 2 ||q_k,M|| 0.553197E-01 Iteration 15 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.985359E-01 Eigenvalue 2 : 0.128258E+00 Root 1 ||q_k,M|| 0.482044E-01 Root 2 ||q_k,M|| 0.114368E+00 Iteration 16 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.988251E-01 Eigenvalue 2 : 0.155034E+00 - 0.135250E+00 i Root 1 ||q_k,M|| 0.346987E-01 Root 2 ||q_k,M|| 0.341743E+00 Iteration 17 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.973039E-01 + 0.264227E-01 i Eigenvalue 2 : 0.136521E+00 - 0.489887E+00 i Root 1 ||q_k,M|| 0.312135E-01 Root 2 ||q_k,M|| 0.169088E+00 Iteration 18 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.954052E-01 + 0.677847E+00 i Eigenvalue 2 : 0.137488E+00 - 0.677847E+00 i Root 1 ||q_k,M|| 0.232872E-01 Root 2 ||q_k,M|| 0.311425E+00 Iteration 19 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.969779E-01 + 0.353252E+00 i Eigenvalue 2 : 0.170054E+00 - 0.353252E+00 i Root 1 ||q_k,M|| 0.164031E-01 Root 2 ||q_k,M|| 0.302568E+00 Iteration 20 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.975824E-01 - 0.715511E-01 i Eigenvalue 2 : 0.157226E+00 + 0.180359E+00 i Root 1 ||q_k,M|| 0.141277E-01 Root 2 ||q_k,M|| 0.312422E+00 Iteration 21 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.954285E-01 + 0.720302E+00 i Eigenvalue 2 : 0.164219E+00 - 0.274246E+00 i Root 1 ||q_k,M|| 0.115458E-01 Root 2 ||q_k,M|| 0.311218E+00 Iteration 22 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.974352E-01 + 0.536888E+00 i Eigenvalue 2 : 0.142874E+00 - 0.407325E+00 i Root 1 ||q_k,M|| 0.108427E-01 Root 2 ||q_k,M|| 0.311942E+00 Iteration 23 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970260E-01 - 0.449223E+00 i Eigenvalue 2 : 0.152142E+00 + 0.334219E+00 i Root 1 ||q_k,M|| 0.948017E-02 Root 2 ||q_k,M|| 0.342509E+00 Iteration 24 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970210E-01 - 0.743523E+00 i Eigenvalue 2 : 0.158658E+00 + 0.396356E+00 i Root 1 ||q_k,M|| 0.538514E-02 Root 2 ||q_k,M|| 0.244084E+00 Iteration 25 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.975451E-01 - 0.507766E+00 i Eigenvalue 2 : 0.172578E+00 + 0.507766E+00 i Root 1 ||q_k,M|| 0.574226E-02 Root 2 ||q_k,M|| 0.786176E-01 Iteration 26 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.976207E-01 + 0.556478E+00 i Eigenvalue 2 : 0.169350E+00 - 0.556478E+00 i Root 1 ||q_k,M|| 0.487786E-02 Root 2 ||q_k,M|| 0.225240E+00 Iteration 27 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.963811E-01 Eigenvalue 2 : 0.164190E+00 + 0.547620E+00 i Root 1 ||q_k,M|| 0.445863E-02 Root 2 ||q_k,M|| 0.250301E+00 Iteration 28 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.974854E-01 - 0.300857E-01 i Eigenvalue 2 : 0.162249E+00 - 0.421935E+00 i Root 1 ||q_k,M|| 0.444543E-02 Root 2 ||q_k,M|| 0.388293E+00 Iteration 29 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.962748E-01 Eigenvalue 2 : 0.162791E+00 Root 1 ||q_k,M|| 0.409182E-02 Root 2 ||q_k,M|| 0.389655E+00 Iteration 30 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.979257E-01 - 0.634134E+00 i Eigenvalue 2 : 0.159808E+00 Root 1 ||q_k,M|| 0.284359E-02 Root 2 ||q_k,M|| 0.312810E+00 Iteration 31 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.962822E-01 - 0.302610E-01 i Eigenvalue 2 : 0.177448E+00 - 0.475583E+00 i Root 1 ||q_k,M|| 0.238085E-02 Root 2 ||q_k,M|| 0.289372E+00 Iteration 32 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.971333E-01 + 0.529949E+00 i Eigenvalue 2 : 0.160562E+00 + 0.490947E+00 i Root 1 ||q_k,M|| 0.150979E-02 Root 2 ||q_k,M|| 0.277224E+00 Iteration 33 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.966836E-01 + 0.620752E+00 i Eigenvalue 2 : 0.154685E+00 + 0.956441E-01 i Root 1 ||q_k,M|| 0.203768E-02 Root 2 ||q_k,M|| 0.339759E+00 Iteration 34 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.967054E-01 Eigenvalue 2 : 0.187136E+00 - 0.557176E+00 i Root 1 ||q_k,M|| 0.175690E-02 Root 2 ||q_k,M|| 0.264610E+00 Iteration 35 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.969419E-01 - 0.466081E+00 i Eigenvalue 2 : 0.166943E+00 Root 1 ||q_k,M|| 0.135243E-02 Root 2 ||q_k,M|| 0.391445E+00 Iteration 36 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.971047E-01 - 0.518605E+00 i Eigenvalue 2 : 0.152199E+00 - 0.217358E+00 i Root 1 ||q_k,M|| 0.120161E-02 Root 2 ||q_k,M|| 0.246780E+00 Iteration 37 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.968449E-01 - 0.269488E+00 i Eigenvalue 2 : 0.145640E+00 + 0.337641E-01 i Root 1 ||q_k,M|| 0.995902E-03 Root 2 ||q_k,M|| 0.244723E+00 Iteration 38 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.971342E-01 - 0.611391E+00 i Eigenvalue 2 : 0.144213E+00 Root 1 ||q_k,M|| 0.822391E-03 Root 2 ||q_k,M|| 0.364151E+00 Iteration 39 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.969644E-01 + 0.636698E+00 i Eigenvalue 2 : 0.159694E+00 + 0.739646E-01 i Root 1 ||q_k,M|| 0.752140E-03 Root 2 ||q_k,M|| 0.253442E+00 Iteration 40 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970132E-01 - 0.234423E-01 i Eigenvalue 2 : 0.184244E+00 - 0.522648E+00 i Root 1 ||q_k,M|| 0.665275E-03 Root 2 ||q_k,M|| 0.208680E+00 Iteration 41 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.971021E-01 - 0.659020E+00 i Eigenvalue 2 : 0.169459E+00 Root 1 ||q_k,M|| 0.567230E-03 Root 2 ||q_k,M|| 0.304350E+00 Iteration 42 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970615E-01 Eigenvalue 2 : 0.151388E+00 - 0.237832E+00 i Root 1 ||q_k,M|| 0.494495E-03 Root 2 ||q_k,M|| 0.292746E+00 Iteration 43 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970888E-01 + 0.636358E+00 i Eigenvalue 2 : 0.178519E+00 - 0.500840E+00 i Root 1 ||q_k,M|| 0.380217E-03 Root 2 ||q_k,M|| 0.435700E+00 Iteration 44 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.971105E-01 + 0.199111E+00 i Eigenvalue 2 : 0.172013E+00 Root 1 ||q_k,M|| 0.376671E-03 Root 2 ||q_k,M|| 0.338836E+00 Iteration 45 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970233E-01 + 0.593925E+00 i Eigenvalue 2 : 0.172520E+00 - 0.593925E+00 i Root 1 ||q_k,M|| 0.345833E-03 Root 2 ||q_k,M|| 0.299845E+00 Iteration 46 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970463E-01 Eigenvalue 2 : 0.161222E+00 - 0.850194E+00 i Root 1 ||q_k,M|| 0.276716E-03 Root 2 ||q_k,M|| 0.308752E+00 Iteration 47 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970443E-01 - 0.502301E+00 i Eigenvalue 2 : 0.166577E+00 + 0.310338E+00 i Root 1 ||q_k,M|| 0.352802E-03 Root 2 ||q_k,M|| 0.316774E+00 Iteration 48 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970421E-01 + 0.123269E+00 i Eigenvalue 2 : 0.167444E+00 - 0.123269E+00 i Root 1 ||q_k,M|| 0.183151E-03 Root 2 ||q_k,M|| 0.300702E+00 Iteration 49 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970287E-01 + 0.273952E-01 i Eigenvalue 2 : 0.172180E+00 + 0.203235E+00 i Root 1 ||q_k,M|| 0.170851E-03 Root 2 ||q_k,M|| 0.300543E+00 Iteration 50 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970194E-01 + 0.716890E+00 i Eigenvalue 2 : 0.161717E+00 - 0.554416E+00 i Root 1 ||q_k,M|| 0.141428E-03 Root 2 ||q_k,M|| 0.309845E+00 Iteration 51 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970167E-01 Eigenvalue 2 : 0.163770E+00 - 0.709721E+00 i Root 1 ||q_k,M|| 0.122931E-03 Root 2 ||q_k,M|| 0.246816E+00 Iteration 52 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970309E-01 - 0.171622E+00 i Eigenvalue 2 : 0.176441E+00 + 0.345614E+00 i Root 1 ||q_k,M|| 0.146313E-03 Root 2 ||q_k,M|| 0.307869E+00 Iteration 53 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970302E-01 + 0.508939E+00 i Eigenvalue 2 : 0.180298E+00 - 0.601516E+00 i Root 1 ||q_k,M|| 0.903013E-04 Root 2 ||q_k,M|| 0.439214E+00 Iteration 54 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970187E-01 Eigenvalue 2 : 0.179072E+00 + 0.531150E+00 i Root 1 ||q_k,M|| 0.798618E-04 Root 2 ||q_k,M|| 0.277755E+00 Iteration 55 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970443E-01 - 0.565556E+00 i Eigenvalue 2 : 0.177086E+00 + 0.665276E+00 i Root 1 ||q_k,M|| 0.576085E-04 Root 2 ||q_k,M|| 0.459417E+00 Iteration 56 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970248E-01 - 0.799829E+00 i Eigenvalue 2 : 0.174052E+00 + 0.570751E+00 i Root 1 ||q_k,M|| 0.421421E-04 Root 2 ||q_k,M|| 0.450692E+00 Iteration 57 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970374E-01 - 0.504177E+00 i Eigenvalue 2 : 0.169041E+00 + 0.504177E+00 i Root 1 ||q_k,M|| 0.355407E-04 Root 2 ||q_k,M|| 0.261626E+00 Iteration 58 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970413E-01 Eigenvalue 2 : 0.170154E+00 + 0.528668E+00 i Root 1 ||q_k,M|| 0.331654E-04 Root 2 ||q_k,M|| 0.245688E+00 Iteration 59 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970168E-01 Eigenvalue 2 : 0.180721E+00 - 0.594426E+00 i Root 1 ||q_k,M|| 0.283589E-04 Root 2 ||q_k,M|| 0.296815E+00 Iteration 60 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970270E-01 - 0.643852E+00 i Eigenvalue 2 : 0.184206E+00 Root 1 ||q_k,M|| 0.230760E-04 Root 2 ||q_k,M|| 0.454057E+00 Iteration 61 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970314E-01 + 0.615287E+00 i Eigenvalue 2 : 0.182628E+00 + 0.590372E+00 i Root 1 ||q_k,M|| 0.165437E-04 Root 2 ||q_k,M|| 0.385595E+00 Iteration 62 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970293E-01 Eigenvalue 2 : 0.176506E+00 - 0.815682E+00 i Root 1 ||q_k,M|| 0.150847E-04 Root 2 ||q_k,M|| 0.218499E+00 Iteration 63 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970314E-01 + 0.320673E+00 i Eigenvalue 2 : 0.193249E+00 - 0.671245E+00 i Root 1 ||q_k,M|| 0.127879E-04 Root 2 ||q_k,M|| 0.328336E+00 Reached maximum subspace size, stopping. Final size of reduced subspace : 128 ( 1 au = 27.2113834378 eV / 219474.631280634 cm-1) Energy eigenvalues in atomic units Level Rel eigenvalue Abs eigenvalue Total Energy Degeneracy 0 0.0000000000 0.000000000000 -43133.407910062509 ( 1 * ) 1 0.0970314109 0.097031410870 -43133.310878651639 ( 1 * ) 2 0.1932494417 0.193249441727 -43133.214660620783 ( 1 * ) Total average: -43133.3111497783 Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) 0g| 2g| -2g| 4g| -4g| 6g| -6g| 8g| 0 0.000000000 0.000000 1| 0| 0| 0| 0| 0| 0| 0| 1 2.640358927 21295.933123 0| 0| 0| 0| 0| 0| 0| 0| 2 5.258584658 42413.349968 0| 0| 0| 0| 0| 0| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) -8g| 10g|-10g| 12g|-12g| 14g|-14g| 16g| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 2.640358927 21295.933123 0| 0| 0| 0| 0| 0| 0| 0| 2 5.258584658 42413.349968 0| 0| 0| 0| 0| 0| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) 0u| 2u| -2u| 4u| -4u| 6u| -6u| 8u| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 2.640358927 21295.933123 1| 0| 0| 0| 0| 0| 0| 0| 2 5.258584658 42413.349968 1| 0| 0| 0| 0| 0| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) -8u| 10u|-10u| 12u|-12u| 14u|-14u| 16u| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 2.640358927 21295.933123 0| 0| 0| 0| 0| 0| 0| 0| 2 5.258584658 42413.349968 0| 0| 0| 0| 0| 0| 0| 0| Analysis of EOM eigenvectors First line : State Energy, Eigenvalue other lines : Largest R1 and R2 Vectors (above a threshold of .1E+00) Irrep 0u State 1 -43133.31087865 0.09703141 0.24537 1u # 4 ( -0.184) -> 1g # 5 ( 0.059) 0.14467 -1u # 4 ( -0.153) -> -1g # 5 ( 0.059) -0.64998 3u # 3 ( -0.125) -> 3g # 3 ( 0.067) -0.53077 -3u # 3 ( -0.123) -> -3g # 3 ( 0.067) 0.13770 3u # 3 ( -0.125), -1u # 4 ( -0.153) -> -1u # 5 ( 0.219), 3g # 3 ( 0.067) 0.12296 -3u # 3 ( -0.123), 1u # 4 ( -0.184) -> 1u # 5 ( 0.219), -3g # 3 ( 0.067) 0.14326 3u # 3 ( -0.125), 1u # 4 ( -0.184) -> 1u # 5 ( 0.219), 3g # 3 ( 0.067) 0.11770 -3u # 3 ( -0.123), -1u # 4 ( -0.153) -> -1u # 5 ( 0.219), -3g # 3 ( 0.067) -0.11973 -3u # 3 ( -0.123), 1g # 4 ( -0.153) -> -3g # 3 ( 0.067), 1g # 5 ( 0.059) -0.13238 3u # 3 ( -0.125), 1g # 4 ( -0.153) -> 3g # 3 ( 0.067), 1g # 5 ( 0.059) Irrep 0u State 2 -43133.21466062 0.19324944 -0.10705 3u # 3 ( -0.125), -1u # 4 ( -0.153) -> 1u # 5 ( 0.219), 1g # 5 ( 0.059) 0.10245 3u # 3 ( -0.125), -1g # 3 ( -0.501) -> 3g # 3 ( 0.067), -1g # 5 ( 0.059) <<< SOLVING RHS EOM-EE EQUATIONS FOR SYMMETRY 2u(18) >>> Using (reordered) unit vectors as trial vectors Requested 2 eigenvales Iteration 1 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.441000E-01 + 0.507361E-02 i Eigenvalue 2 : 0.441000E-01 - 0.507361E-02 i Root 1 ||q_k,M|| 0.681199E-01 Root 2 ||q_k,M|| 0.257245E+00 Iteration 2 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.131542E-01 Eigenvalue 2 : 0.226191E+00 Root 1 ||q_k,M|| 0.194939E+00 Root 2 ||q_k,M|| 0.285665E+00 Iteration 3 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.347390E-01 Eigenvalue 2 : 0.214696E+00 Root 1 ||q_k,M|| 0.157868E+00 Root 2 ||q_k,M|| 0.201045E+00 Iteration 4 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.299423E-01 Eigenvalue 2 : 0.122814E+00 Root 1 ||q_k,M|| 0.192211E+00 Root 2 ||q_k,M|| 0.366781E+00 Iteration 5 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.618637E-01 - 0.369437E+00 i Eigenvalue 2 : 0.172907E+00 Root 1 ||q_k,M|| 0.176610E+00 Root 2 ||q_k,M|| 0.186192E+00 Iteration 6 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.503150E-01 + 0.682108E+00 i Eigenvalue 2 : 0.113766E+00 - 0.682108E+00 i Root 1 ||q_k,M|| 0.774492E-01 Root 2 ||q_k,M|| 0.106941E+00 Iteration 7 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.562898E-01 - 0.575349E+00 i Eigenvalue 2 : 0.230654E+00 Root 1 ||q_k,M|| 0.746510E-01 Root 2 ||q_k,M|| 0.210222E+00 Iteration 8 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.906023E-01 + 0.265338E+00 i Eigenvalue 2 : 0.200862E+00 Root 1 ||q_k,M|| 0.127404E+00 Root 2 ||q_k,M|| 0.317946E+00 Iteration 9 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.653685E-01 Eigenvalue 2 : 0.157644E+00 Root 1 ||q_k,M|| 0.593405E-01 Root 2 ||q_k,M|| 0.157580E+00 Iteration 10 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.714465E-01 + 0.435992E+00 i Eigenvalue 2 : 0.244028E+00 + 0.212104E-01 i Root 1 ||q_k,M|| 0.505551E-01 Root 2 ||q_k,M|| 0.207573E+00 Iteration 11 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.733545E-01 - 0.359556E+00 i Eigenvalue 2 : 0.206927E+00 + 0.359556E+00 i Root 1 ||q_k,M|| 0.577372E-01 Root 2 ||q_k,M|| 0.194463E+00 Iteration 12 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.910416E-01 Eigenvalue 2 : 0.162414E+00 + 0.569790E+00 i Root 1 ||q_k,M|| 0.604177E-01 Root 2 ||q_k,M|| 0.161248E+00 Iteration 13 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.966257E-01 + 0.603456E+00 i Eigenvalue 2 : 0.192373E+00 - 0.603456E+00 i Root 1 ||q_k,M|| 0.566767E-01 Root 2 ||q_k,M|| 0.221808E+00 Iteration 14 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.978816E-01 + 0.545979E+00 i Eigenvalue 2 : 0.197545E+00 - 0.545979E+00 i Root 1 ||q_k,M|| 0.441181E-01 Root 2 ||q_k,M|| 0.677905E-01 Iteration 15 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.133033E+00 - 0.515159E+00 i Eigenvalue 2 : 0.158612E+00 + 0.515159E+00 i Root 1 ||q_k,M|| 0.762321E-01 Root 2 ||q_k,M|| 0.719027E-01 Iteration 16 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.976696E-01 + 0.139772E+00 i Eigenvalue 2 : 0.164161E+00 - 0.510951E+00 i Root 1 ||q_k,M|| 0.411736E-01 Root 2 ||q_k,M|| 0.932128E-01 Iteration 17 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.104065E+00 Eigenvalue 2 : 0.158330E+00 - 0.564420E+00 i Root 1 ||q_k,M|| 0.248809E-01 Root 2 ||q_k,M|| 0.312306E+00 Iteration 18 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.100785E+00 - 0.172898E+00 i Eigenvalue 2 : 0.172386E+00 + 0.450935E+00 i Root 1 ||q_k,M|| 0.271647E-01 Root 2 ||q_k,M|| 0.299278E+00 Iteration 19 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.100737E+00 - 0.723916E-02 i Eigenvalue 2 : 0.196467E+00 Root 1 ||q_k,M|| 0.160839E-01 Root 2 ||q_k,M|| 0.770425E-01 Iteration 20 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.100741E+00 + 0.135049E+00 i Eigenvalue 2 : 0.187146E+00 - 0.449051E+00 i Root 1 ||q_k,M|| 0.141793E-01 Root 2 ||q_k,M|| 0.125519E+00 Iteration 21 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.988597E-01 Eigenvalue 2 : 0.200298E+00 + 0.267612E-01 i Root 1 ||q_k,M|| 0.891943E-02 Root 2 ||q_k,M|| 0.103350E+00 Iteration 22 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.100182E+00 + 0.539274E+00 i Eigenvalue 2 : 0.194252E+00 + 0.202923E+00 i Root 1 ||q_k,M|| 0.703935E-02 Root 2 ||q_k,M|| 0.916659E-01 Iteration 23 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.973836E-01 + 0.286627E+00 i Eigenvalue 2 : 0.210789E+00 - 0.543478E+00 i Root 1 ||q_k,M|| 0.568923E-02 Root 2 ||q_k,M|| 0.576054E-01 Iteration 24 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.976910E-01 - 0.504312E+00 i Eigenvalue 2 : 0.188247E+00 Root 1 ||q_k,M|| 0.495238E-02 Root 2 ||q_k,M|| 0.325593E+00 Iteration 25 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.979058E-01 - 0.575456E+00 i Eigenvalue 2 : 0.171083E+00 + 0.541852E+00 i Root 1 ||q_k,M|| 0.483314E-02 Root 2 ||q_k,M|| 0.262024E+00 Iteration 26 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.975238E-01 + 0.702932E+00 i Eigenvalue 2 : 0.154602E+00 - 0.702932E+00 i Root 1 ||q_k,M|| 0.464448E-02 Root 2 ||q_k,M|| 0.256074E+00 Iteration 27 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.983927E-01 + 0.606399E+00 i Eigenvalue 2 : 0.172033E+00 - 0.606399E+00 i Root 1 ||q_k,M|| 0.392998E-02 Root 2 ||q_k,M|| 0.240133E+00 Iteration 28 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.975230E-01 + 0.419052E+00 i Eigenvalue 2 : 0.187820E+00 - 0.419052E+00 i Root 1 ||q_k,M|| 0.341100E-02 Root 2 ||q_k,M|| 0.104397E+00 Iteration 29 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.973288E-01 - 0.135211E+00 i Eigenvalue 2 : 0.177487E+00 + 0.643564E-01 i Root 1 ||q_k,M|| 0.261715E-02 Root 2 ||q_k,M|| 0.356243E+00 Iteration 30 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.971609E-01 - 0.448818E+00 i Eigenvalue 2 : 0.146776E+00 - 0.216133E+00 i Root 1 ||q_k,M|| 0.221738E-02 Root 2 ||q_k,M|| 0.222415E+00 Iteration 31 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.978315E-01 - 0.303381E+00 i Eigenvalue 2 : 0.136844E+00 + 0.303381E+00 i Root 1 ||q_k,M|| 0.156183E-02 Root 2 ||q_k,M|| 0.200329E+00 Iteration 32 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970465E-01 - 0.595003E+00 i Eigenvalue 2 : 0.153137E+00 + 0.595003E+00 i Root 1 ||q_k,M|| 0.174751E-02 Root 2 ||q_k,M|| 0.228065E+00 Iteration 33 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.966854E-01 - 0.532113E+00 i Eigenvalue 2 : 0.158083E+00 - 0.370862E+00 i Root 1 ||q_k,M|| 0.161892E-02 Root 2 ||q_k,M|| 0.255616E+00 Iteration 34 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.974243E-01 + 0.396248E+00 i Eigenvalue 2 : 0.152040E+00 - 0.321162E+00 i Root 1 ||q_k,M|| 0.142704E-02 Root 2 ||q_k,M|| 0.179584E+00 Iteration 35 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972144E-01 - 0.761079E+00 i Eigenvalue 2 : 0.147817E+00 + 0.635768E+00 i Root 1 ||q_k,M|| 0.877755E-03 Root 2 ||q_k,M|| 0.328660E+00 Iteration 36 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.971885E-01 - 0.374772E+00 i Eigenvalue 2 : 0.168641E+00 + 0.606007E+00 i Root 1 ||q_k,M|| 0.685837E-03 Root 2 ||q_k,M|| 0.340235E+00 Iteration 37 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.971241E-01 - 0.525000E+00 i Eigenvalue 2 : 0.160120E+00 - 0.275049E+00 i Root 1 ||q_k,M|| 0.566528E-03 Root 2 ||q_k,M|| 0.223398E+00 Iteration 38 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970468E-01 - 0.697370E+00 i Eigenvalue 2 : 0.159189E+00 Root 1 ||q_k,M|| 0.583765E-03 Root 2 ||q_k,M|| 0.282442E+00 Iteration 39 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.973059E-01 - 0.559432E+00 i Eigenvalue 2 : 0.163547E+00 - 0.373725E+00 i Root 1 ||q_k,M|| 0.461938E-03 Root 2 ||q_k,M|| 0.207512E+00 Iteration 40 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972593E-01 + 0.656919E+00 i Eigenvalue 2 : 0.161531E+00 - 0.498688E+00 i Root 1 ||q_k,M|| 0.370577E-03 Root 2 ||q_k,M|| 0.193585E+00 Iteration 41 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972951E-01 - 0.265117E+00 i Eigenvalue 2 : 0.169989E+00 - 0.308273E+00 i Root 1 ||q_k,M|| 0.299896E-03 Root 2 ||q_k,M|| 0.192470E+00 Iteration 42 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.973474E-01 + 0.327197E+00 i Eigenvalue 2 : 0.177451E+00 - 0.596706E+00 i Root 1 ||q_k,M|| 0.250371E-03 Root 2 ||q_k,M|| 0.207315E+00 Iteration 43 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972125E-01 Eigenvalue 2 : 0.166556E+00 Root 1 ||q_k,M|| 0.234258E-03 Root 2 ||q_k,M|| 0.368349E+00 Iteration 44 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.973455E-01 - 0.729453E+00 i Eigenvalue 2 : 0.171482E+00 - 0.372311E+00 i Root 1 ||q_k,M|| 0.186708E-03 Root 2 ||q_k,M|| 0.257026E+00 Iteration 45 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972238E-01 + 0.983041E-01 i Eigenvalue 2 : 0.195006E+00 + 0.600959E+00 i Root 1 ||q_k,M|| 0.169574E-03 Root 2 ||q_k,M|| 0.472524E+00 Iteration 46 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972722E-01 + 0.583479E+00 i Eigenvalue 2 : 0.173390E+00 - 0.583479E+00 i Root 1 ||q_k,M|| 0.132101E-03 Root 2 ||q_k,M|| 0.483655E+00 Iteration 47 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972954E-01 - 0.539225E+00 i Eigenvalue 2 : 0.167962E+00 + 0.539225E+00 i Root 1 ||q_k,M|| 0.102201E-03 Root 2 ||q_k,M|| 0.253948E+00 Iteration 48 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972971E-01 - 0.437857E+00 i Eigenvalue 2 : 0.174152E+00 + 0.437857E+00 i Root 1 ||q_k,M|| 0.999091E-04 Root 2 ||q_k,M|| 0.241371E+00 Iteration 49 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972959E-01 + 0.718647E+00 i Eigenvalue 2 : 0.175232E+00 + 0.244060E-01 i Root 1 ||q_k,M|| 0.758525E-04 Root 2 ||q_k,M|| 0.501308E+00 Iteration 50 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972935E-01 + 0.510370E+00 i Eigenvalue 2 : 0.170611E+00 + 0.381865E+00 i Root 1 ||q_k,M|| 0.640493E-04 Root 2 ||q_k,M|| 0.503148E+00 Iteration 51 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972742E-01 + 0.422624E+00 i Eigenvalue 2 : 0.169264E+00 - 0.610040E+00 i Root 1 ||q_k,M|| 0.478959E-04 Root 2 ||q_k,M|| 0.231070E+00 Iteration 52 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972805E-01 + 0.498492E+00 i Eigenvalue 2 : 0.170026E+00 - 0.311549E+00 i Root 1 ||q_k,M|| 0.401683E-04 Root 2 ||q_k,M|| 0.500710E+00 Iteration 53 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972792E-01 + 0.620862E-01 i Eigenvalue 2 : 0.171584E+00 - 0.620862E-01 i Root 1 ||q_k,M|| 0.344074E-04 Root 2 ||q_k,M|| 0.501794E+00 Iteration 54 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972593E-01 - 0.403405E+00 i Eigenvalue 2 : 0.170324E+00 + 0.466928E+00 i Root 1 ||q_k,M|| 0.280358E-04 Root 2 ||q_k,M|| 0.255630E+00 Iteration 55 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972541E-01 - 0.859696E-01 i Eigenvalue 2 : 0.169383E+00 + 0.859696E-01 i Root 1 ||q_k,M|| 0.240444E-04 Root 2 ||q_k,M|| 0.498948E+00 Iteration 56 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972699E-01 - 0.580166E+00 i Eigenvalue 2 : 0.165556E+00 - 0.403600E+00 i Root 1 ||q_k,M|| 0.181756E-04 Root 2 ||q_k,M|| 0.239866E+00 Iteration 57 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972625E-01 Eigenvalue 2 : 0.165677E+00 + 0.645472E+00 i Root 1 ||q_k,M|| 0.151975E-04 Root 2 ||q_k,M|| 0.235078E+00 Iteration 58 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972673E-01 - 0.288022E+00 i Eigenvalue 2 : 0.165798E+00 Root 1 ||q_k,M|| 0.129508E-04 Root 2 ||q_k,M|| 0.227182E+00 Iteration 59 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972637E-01 - 0.214590E+00 i Eigenvalue 2 : 0.167824E+00 + 0.214590E+00 i Root 1 ||q_k,M|| 0.117658E-04 Root 2 ||q_k,M|| 0.235079E+00 Iteration 60 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972618E-01 - 0.510534E+00 i Eigenvalue 2 : 0.165951E+00 Root 1 ||q_k,M|| 0.854123E-05 Root 2 ||q_k,M|| 0.241701E+00 Iteration 61 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972641E-01 - 0.363951E+00 i Eigenvalue 2 : 0.165265E+00 + 0.363951E+00 i Root 1 ||q_k,M|| 0.580048E-05 Root 2 ||q_k,M|| 0.510934E+00 Iteration 62 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972615E-01 - 0.485516E+00 i Eigenvalue 2 : 0.166227E+00 - 0.593288E+00 i Root 1 ||q_k,M|| 0.528408E-05 Root 2 ||q_k,M|| 0.513912E+00 Iteration 63 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.972617E-01 Eigenvalue 2 : 0.166966E+00 Root 1 ||q_k,M|| 0.481598E-05 Root 2 ||q_k,M|| 0.512499E+00 Reached maximum subspace size, stopping. Final size of reduced subspace : 128 ( 1 au = 27.2113834378 eV / 219474.631280634 cm-1) Energy eigenvalues in atomic units Level Rel eigenvalue Abs eigenvalue Total Energy Degeneracy 0 0.0000000000 0.000000000000 -43133.407910062509 ( 1 * ) 1 0.0972617351 0.097261735075 -43133.310648327431 ( 1 * ) 2 0.1669660685 0.166966068534 -43133.240943993973 ( 1 * ) Total average: -43133.3198341280 Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) 0g| 2g| -2g| 4g| -4g| 6g| -6g| 8g| 0 0.000000000 0.000000 1| 0| 0| 0| 0| 0| 0| 0| 1 2.646626367 21346.483443 0| 0| 0| 0| 0| 0| 0| 0| 2 4.543377712 36644.816328 0| 0| 0| 0| 0| 0| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) -8g| 10g|-10g| 12g|-12g| 14g|-14g| 16g| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 2.646626367 21346.483443 0| 0| 0| 0| 0| 0| 0| 0| 2 4.543377712 36644.816328 0| 0| 0| 0| 0| 0| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) 0u| 2u| -2u| 4u| -4u| 6u| -6u| 8u| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 2.646626367 21346.483443 0| 1| 0| 0| 0| 0| 0| 0| 2 4.543377712 36644.816328 0| 1| 0| 0| 0| 0| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) -8u| 10u|-10u| 12u|-12u| 14u|-14u| 16u| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 2.646626367 21346.483443 0| 0| 0| 0| 0| 0| 0| 0| 2 4.543377712 36644.816328 0| 0| 0| 0| 0| 0| 0| 0| Analysis of EOM eigenvectors First line : State Energy, Eigenvalue other lines : Largest R1 and R2 Vectors (above a threshold of .1E+00) Irrep 2u State 1 -43133.31064833 0.09726174 -0.86290 -1u # 4 ( -0.153) -> -3g # 3 ( 0.067) 0.22356 3u # 3 ( -0.125) -> 1g # 5 ( 0.059) 0.19246 -1u # 4 ( -0.153), 1u # 4 ( -0.184) -> 1u # 5 ( 0.219), -3g # 3 ( 0.067) -0.18891 -1u # 4 ( -0.153), 1g # 4 ( -0.153) -> -3g # 3 ( 0.067), 1g # 5 ( 0.059) Irrep 2u State 2 -43133.24094399 0.16696607 0.12997 -1g # 4 ( -0.139), 1g # 4 ( -0.153) -> 1u # 5 ( 0.219), -3g # 3 ( 0.067) <<< SOLVING RHS EOM-EE EQUATIONS FOR SYMMETRY -2u(19) >>> Using (reordered) unit vectors as trial vectors Requested 2 eigenvales Iteration 1 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.420295E-01 Eigenvalue 2 : 0.604628E-01 Root 1 ||q_k,M|| 0.245306E+00 Root 2 ||q_k,M|| 0.267502E+00 Iteration 2 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.149875E+00 Eigenvalue 2 : 0.315623E+00 + 0.698190E-01 i Root 1 ||q_k,M|| 0.267936E+00 Root 2 ||q_k,M|| 0.147059E+00 Iteration 3 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.737100E-01 Eigenvalue 2 : 0.138323E+00 Root 1 ||q_k,M|| 0.279712E+00 Root 2 ||q_k,M|| 0.278959E+00 Iteration 4 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.530945E-01 Eigenvalue 2 : 0.100811E+00 Root 1 ||q_k,M|| 0.221143E+00 Root 2 ||q_k,M|| 0.263480E+00 Iteration 5 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.593871E-01 Eigenvalue 2 : 0.212794E+00 + 0.471492E+00 i Root 1 ||q_k,M|| 0.198828E+00 Root 2 ||q_k,M|| 0.285048E+00 Iteration 6 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.663486E-01 Eigenvalue 2 : 0.102201E+00 Root 1 ||q_k,M|| 0.207780E+00 Root 2 ||q_k,M|| 0.153566E+00 Iteration 7 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.703155E-01 - 0.373908E+00 i Eigenvalue 2 : 0.127104E+00 + 0.373908E+00 i Root 1 ||q_k,M|| 0.144101E+00 Root 2 ||q_k,M|| 0.155006E+00 Iteration 8 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.761379E-01 Eigenvalue 2 : 0.139762E+00 Root 1 ||q_k,M|| 0.922127E-01 Root 2 ||q_k,M|| 0.174990E+00 Iteration 9 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.719471E-01 Eigenvalue 2 : 0.135698E+00 Root 1 ||q_k,M|| 0.868146E-01 Root 2 ||q_k,M|| 0.152114E+00 Iteration 10 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.108400E+00 Eigenvalue 2 : 0.108400E+00 Root 1 ||q_k,M|| 0.123757E+00 Root 2 ||q_k,M|| 0.386042E-01 Iteration 11 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.768087E-01 - 0.471599E+00 i Eigenvalue 2 : 0.126244E+00 + 0.471599E+00 i Root 1 ||q_k,M|| 0.654156E-01 Root 2 ||q_k,M|| 0.707888E-01 Iteration 12 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.837331E-01 + 0.427430E+00 i Eigenvalue 2 : 0.148317E+00 - 0.572574E+00 i Root 1 ||q_k,M|| 0.648004E-01 Root 2 ||q_k,M|| 0.927444E-01 Iteration 13 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.884408E-01 Eigenvalue 2 : 0.138953E+00 + 0.504296E+00 i Root 1 ||q_k,M|| 0.431761E-01 Root 2 ||q_k,M|| 0.819679E-01 Iteration 14 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.849998E-01 + 0.295808E+00 i Eigenvalue 2 : 0.147196E+00 Root 1 ||q_k,M|| 0.458161E-01 Root 2 ||q_k,M|| 0.492891E-01 Iteration 15 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.103249E+00 + 0.240504E-01 i Eigenvalue 2 : 0.148175E+00 - 0.539929E+00 i Root 1 ||q_k,M|| 0.537020E-01 Root 2 ||q_k,M|| 0.808710E-01 Iteration 16 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.982086E-01 - 0.140974E+00 i Eigenvalue 2 : 0.149309E+00 Root 1 ||q_k,M|| 0.407943E-01 Root 2 ||q_k,M|| 0.819926E-01 Iteration 17 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.102325E+00 + 0.257551E-01 i Eigenvalue 2 : 0.154315E+00 - 0.152723E-01 i Root 1 ||q_k,M|| 0.382291E-01 Root 2 ||q_k,M|| 0.808332E-01 Iteration 18 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.102979E+00 Eigenvalue 2 : 0.165083E+00 Root 1 ||q_k,M|| 0.451135E-01 Root 2 ||q_k,M|| 0.684421E-01 Iteration 19 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.108981E+00 - 0.429064E+00 i Eigenvalue 2 : 0.172930E+00 - 0.282022E+00 i Root 1 ||q_k,M|| 0.354869E-01 Root 2 ||q_k,M|| 0.313426E+00 Iteration 20 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.115772E+00 + 0.161615E-01 i Eigenvalue 2 : 0.152250E+00 - 0.161615E-01 i Root 1 ||q_k,M|| 0.264730E-01 Root 2 ||q_k,M|| 0.391251E+00 Iteration 21 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.112155E+00 + 0.483196E+00 i Eigenvalue 2 : 0.149613E+00 - 0.682191E+00 i Root 1 ||q_k,M|| 0.258108E-01 Root 2 ||q_k,M|| 0.369820E+00 Iteration 22 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.109992E+00 - 0.517408E+00 i Eigenvalue 2 : 0.145078E+00 + 0.296848E+00 i Root 1 ||q_k,M|| 0.167801E-01 Root 2 ||q_k,M|| 0.240025E+00 Iteration 23 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.107746E+00 - 0.219513E+00 i Eigenvalue 2 : 0.132917E+00 - 0.511080E+00 i Root 1 ||q_k,M|| 0.104638E-01 Root 2 ||q_k,M|| 0.382449E+00 Iteration 24 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.107997E+00 + 0.466715E+00 i Eigenvalue 2 : 0.139640E+00 - 0.503871E+00 i Root 1 ||q_k,M|| 0.121524E-01 Root 2 ||q_k,M|| 0.236301E+00 Iteration 25 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.106896E+00 - 0.268177E+00 i Eigenvalue 2 : 0.139935E+00 + 0.268177E+00 i Root 1 ||q_k,M|| 0.110045E-01 Root 2 ||q_k,M|| 0.249804E+00 Iteration 26 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105965E+00 + 0.517185E+00 i Eigenvalue 2 : 0.149293E+00 - 0.752449E+00 i Root 1 ||q_k,M|| 0.740999E-02 Root 2 ||q_k,M|| 0.396948E+00 Iteration 27 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.106551E+00 + 0.749006E+00 i Eigenvalue 2 : 0.120186E+00 - 0.273069E+00 i Root 1 ||q_k,M|| 0.503925E-02 Root 2 ||q_k,M|| 0.389545E+00 Iteration 28 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.106288E+00 - 0.760186E+00 i Eigenvalue 2 : 0.138434E+00 Root 1 ||q_k,M|| 0.522215E-02 Root 2 ||q_k,M|| 0.198272E+00 Iteration 29 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.106071E+00 - 0.495643E+00 i Eigenvalue 2 : 0.149187E+00 - 0.366163E+00 i Root 1 ||q_k,M|| 0.415316E-02 Root 2 ||q_k,M|| 0.236531E+00 Iteration 30 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105961E+00 + 0.519305E+00 i Eigenvalue 2 : 0.143744E+00 - 0.797656E+00 i Root 1 ||q_k,M|| 0.284105E-02 Root 2 ||q_k,M|| 0.438171E+00 Iteration 31 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.106220E+00 - 0.339117E+00 i Eigenvalue 2 : 0.138977E+00 + 0.816574E+00 i Root 1 ||q_k,M|| 0.279030E-02 Root 2 ||q_k,M|| 0.406241E+00 Iteration 32 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105884E+00 + 0.504741E+00 i Eigenvalue 2 : 0.132643E+00 - 0.504741E+00 i Root 1 ||q_k,M|| 0.236456E-02 Root 2 ||q_k,M|| 0.411654E+00 Iteration 33 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105795E+00 + 0.473678E+00 i Eigenvalue 2 : 0.144057E+00 - 0.473678E+00 i Root 1 ||q_k,M|| 0.254514E-02 Root 2 ||q_k,M|| 0.391775E+00 Iteration 34 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105465E+00 + 0.605222E+00 i Eigenvalue 2 : 0.144496E+00 + 0.478974E-01 i Root 1 ||q_k,M|| 0.230169E-02 Root 2 ||q_k,M|| 0.421989E+00 Iteration 35 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.106237E+00 - 0.437825E+00 i Eigenvalue 2 : 0.138023E+00 + 0.476429E+00 i Root 1 ||q_k,M|| 0.156486E-02 Root 2 ||q_k,M|| 0.438176E+00 Iteration 36 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105603E+00 - 0.559926E+00 i Eigenvalue 2 : 0.142356E+00 - 0.295027E+00 i Root 1 ||q_k,M|| 0.141670E-02 Root 2 ||q_k,M|| 0.202425E+00 Iteration 37 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105408E+00 + 0.750396E+00 i Eigenvalue 2 : 0.137266E+00 - 0.605284E+00 i Root 1 ||q_k,M|| 0.121398E-02 Root 2 ||q_k,M|| 0.449162E+00 Iteration 38 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105502E+00 - 0.587446E+00 i Eigenvalue 2 : 0.140380E+00 - 0.517769E+00 i Root 1 ||q_k,M|| 0.850785E-03 Root 2 ||q_k,M|| 0.207313E+00 Iteration 39 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105458E+00 - 0.442147E+00 i Eigenvalue 2 : 0.129679E+00 + 0.888491E+00 i Root 1 ||q_k,M|| 0.840205E-03 Root 2 ||q_k,M|| 0.304461E+00 Iteration 40 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105480E+00 + 0.589387E+00 i Eigenvalue 2 : 0.140132E+00 - 0.901508E+00 i Root 1 ||q_k,M|| 0.844852E-03 Root 2 ||q_k,M|| 0.459602E+00 Iteration 41 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105383E+00 - 0.362273E+00 i Eigenvalue 2 : 0.139550E+00 + 0.362273E+00 i Root 1 ||q_k,M|| 0.687348E-03 Root 2 ||q_k,M|| 0.466020E+00 Iteration 42 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105480E+00 + 0.270303E+00 i Eigenvalue 2 : 0.135562E+00 - 0.270303E+00 i Root 1 ||q_k,M|| 0.469789E-03 Root 2 ||q_k,M|| 0.188761E+00 Iteration 43 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105507E+00 - 0.596400E+00 i Eigenvalue 2 : 0.137913E+00 + 0.596400E+00 i Root 1 ||q_k,M|| 0.356894E-03 Root 2 ||q_k,M|| 0.198745E+00 Iteration 44 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105514E+00 - 0.522133E+00 i Eigenvalue 2 : 0.142016E+00 + 0.787855E+00 i Root 1 ||q_k,M|| 0.308751E-03 Root 2 ||q_k,M|| 0.471041E+00 Iteration 45 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105463E+00 + 0.442672E+00 i Eigenvalue 2 : 0.142411E+00 Root 1 ||q_k,M|| 0.221201E-03 Root 2 ||q_k,M|| 0.196790E+00 Iteration 46 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105445E+00 + 0.806455E+00 i Eigenvalue 2 : 0.142053E+00 - 0.615462E+00 i Root 1 ||q_k,M|| 0.188979E-03 Root 2 ||q_k,M|| 0.199716E+00 Iteration 47 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105505E+00 + 0.452983E+00 i Eigenvalue 2 : 0.143901E+00 - 0.809168E+00 i Root 1 ||q_k,M|| 0.158581E-03 Root 2 ||q_k,M|| 0.201531E+00 Iteration 48 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105521E+00 + 0.317316E+00 i Eigenvalue 2 : 0.146100E+00 - 0.551979E+00 i Root 1 ||q_k,M|| 0.234904E-03 Root 2 ||q_k,M|| 0.472794E+00 Iteration 49 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105520E+00 - 0.357948E+00 i Eigenvalue 2 : 0.148700E+00 + 0.519945E+00 i Root 1 ||q_k,M|| 0.176169E-03 Root 2 ||q_k,M|| 0.467428E+00 Iteration 50 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105491E+00 Eigenvalue 2 : 0.153315E+00 + 0.115772E+00 i Root 1 ||q_k,M|| 0.103682E-03 Root 2 ||q_k,M|| 0.465357E+00 Iteration 51 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105482E+00 Eigenvalue 2 : 0.156223E+00 - 0.512920E+00 i Root 1 ||q_k,M|| 0.112074E-03 Root 2 ||q_k,M|| 0.462476E+00 Iteration 52 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105476E+00 - 0.316156E+00 i Eigenvalue 2 : 0.151671E+00 + 0.316156E+00 i Root 1 ||q_k,M|| 0.946334E-04 Root 2 ||q_k,M|| 0.456585E+00 Iteration 53 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105472E+00 + 0.368120E+00 i Eigenvalue 2 : 0.155596E+00 + 0.909542E+00 i Root 1 ||q_k,M|| 0.781855E-04 Root 2 ||q_k,M|| 0.462168E+00 Iteration 54 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105462E+00 + 0.597592E+00 i Eigenvalue 2 : 0.152124E+00 - 0.597592E+00 i Root 1 ||q_k,M|| 0.700704E-04 Root 2 ||q_k,M|| 0.463368E+00 Iteration 55 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105477E+00 + 0.358467E+00 i Eigenvalue 2 : 0.151608E+00 - 0.100788E+00 i Root 1 ||q_k,M|| 0.691977E-04 Root 2 ||q_k,M|| 0.226028E+00 Iteration 56 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105466E+00 Eigenvalue 2 : 0.157540E+00 + 0.517805E+00 i Root 1 ||q_k,M|| 0.522054E-04 Root 2 ||q_k,M|| 0.468602E+00 Iteration 57 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105472E+00 - 0.455467E+00 i Eigenvalue 2 : 0.157181E+00 + 0.667626E+00 i Root 1 ||q_k,M|| 0.368742E-04 Root 2 ||q_k,M|| 0.474837E+00 Iteration 58 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105474E+00 + 0.372167E+00 i Eigenvalue 2 : 0.159168E+00 - 0.372167E+00 i Root 1 ||q_k,M|| 0.363663E-04 Root 2 ||q_k,M|| 0.468283E+00 Iteration 59 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105470E+00 + 0.544128E+00 i Eigenvalue 2 : 0.162104E+00 - 0.544128E+00 i Root 1 ||q_k,M|| 0.265352E-04 Root 2 ||q_k,M|| 0.504981E-02 Iteration 60 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105468E+00 + 0.682511E+00 i Eigenvalue 2 : 0.164520E+00 - 0.682511E+00 i Root 1 ||q_k,M|| 0.234613E-04 Root 2 ||q_k,M|| 0.422109E-02 Iteration 61 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105468E+00 + 0.905582E+00 i Eigenvalue 2 : 0.161668E+00 Root 1 ||q_k,M|| 0.182728E-04 Root 2 ||q_k,M|| 0.417051E-02 Iteration 62 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105465E+00 + 0.564983E+00 i Eigenvalue 2 : 0.166192E+00 - 0.564983E+00 i Root 1 ||q_k,M|| 0.177014E-04 Root 2 ||q_k,M|| 0.358326E-02 Iteration 63 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.105464E+00 - 0.609694E+00 i Eigenvalue 2 : 0.165663E+00 + 0.516714E+00 i Root 1 ||q_k,M|| 0.133986E-04 Root 2 ||q_k,M|| 0.306360E-02 Reached maximum subspace size, stopping. Final size of reduced subspace : 128 ( 1 au = 27.2113834378 eV / 219474.631280634 cm-1) Energy eigenvalues in atomic units Level Rel eigenvalue Abs eigenvalue Total Energy Degeneracy 0 0.0000000000 0.000000000000 -43133.407910062509 ( 1 * ) 1 0.1054639145 0.105463914472 -43133.302446148038 ( 1 * ) 2 0.1656634372 0.165663437163 -43133.242246625348 ( 1 * ) Total average: -43133.3175342786 Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) 0g| 2g| -2g| 4g| -4g| 6g| -6g| 8g| 0 0.000000000 0.000000 1| 0| 0| 0| 0| 0| 0| 0| 1 2.869819016 23146.653742 0| 0| 0| 0| 0| 0| 0| 0| 2 4.507931310 36358.921788 0| 0| 0| 0| 0| 0| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) -8g| 10g|-10g| 12g|-12g| 14g|-14g| 16g| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 2.869819016 23146.653742 0| 0| 0| 0| 0| 0| 0| 0| 2 4.507931310 36358.921788 0| 0| 0| 0| 0| 0| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) 0u| 2u| -2u| 4u| -4u| 6u| -6u| 8u| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 2.869819016 23146.653742 0| 0| 1| 0| 0| 0| 0| 0| 2 4.507931310 36358.921788 0| 0| 1| 0| 0| 0| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) -8u| 10u|-10u| 12u|-12u| 14u|-14u| 16u| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 2.869819016 23146.653742 0| 0| 0| 0| 0| 0| 0| 0| 2 4.507931310 36358.921788 0| 0| 0| 0| 0| 0| 0| 0| Analysis of EOM eigenvectors First line : State Energy, Eigenvalue other lines : Largest R1 and R2 Vectors (above a threshold of .1E+00) Irrep -2u State 1 -43133.30244615 0.10546391 -0.81901 1u # 4 ( -0.184) -> 3g # 3 ( 0.067) -0.33441 -1u # 4 ( -0.153) -> 1g # 5 ( 0.059) 0.16065 -3u # 3 ( -0.123) -> -1g # 5 ( 0.059) -0.14233 -1u # 4 ( -0.153), 1u # 4 ( -0.184) -> -1u # 5 ( 0.219), 3g # 3 ( 0.067) -0.16434 1u # 4 ( -0.184), 1g # 4 ( -0.153) -> 3g # 3 ( 0.067), 1g # 5 ( 0.059) 0.13237 -1u # 4 ( -0.153), -1g # 3 ( -0.501) -> -1g # 5 ( 0.059), 1g # 5 ( 0.059) Irrep -2u State 2 -43133.24224663 0.16566344 -0.18959 -1g # 4 ( -0.139) -> 1u # 5 ( 0.219) -0.10782 1u # 3 ( -0.358) -> 3g # 3 ( 0.067) 0.12497 1u # 4 ( -0.184) -> 3g # 3 ( 0.067) 0.16920 -1u # 3 ( -0.376) -> 1g # 5 ( 0.059) -0.23598 -1u # 4 ( -0.153) -> 1g # 5 ( 0.059) -0.20062 -1u # 4 ( -0.153) -> 1g # 6 ( 0.381) 0.11051 -1u # 4 ( -0.153) -> 1g # 8 ( 0.496) -0.17974 -3u # 3 ( -0.123) -> -1g # 5 ( 0.059) -0.13813 -1g # 4 ( -0.139), 1g # 4 ( -0.153) -> -1u # 5 ( 0.219), 3g # 3 ( 0.067) 0.12905 -1u # 4 ( -0.153), 1u # 4 ( -0.184) -> 1u # 5 ( 0.219), 1g # 5 ( 0.059) -0.10999 3u # 3 ( -0.125), -1u # 4 ( -0.153) -> 3u # 5 ( 0.617), 1g # 5 ( 0.059) -0.10245 3u # 3 ( -0.125), -1u # 4 ( -0.153) -> 1u # 5 ( 0.219), 3g # 3 ( 0.067) -0.12720 -3u # 3 ( -0.123), 1u # 4 ( -0.184) -> 1u # 5 ( 0.219), -1g # 5 ( 0.059) -0.10067 -3u # 3 ( -0.123), -1u # 4 ( -0.153) -> -3u # 5 ( 0.617), 1g # 5 ( 0.059) -0.14279 -3u # 3 ( -0.123), -1u # 4 ( -0.153) -> -1u # 5 ( 0.219), -1g # 5 ( 0.059) 0.10303 -1u # 4 ( -0.153), 1g # 4 ( -0.153) -> 1u # 8 ( 0.598), 1u # 5 ( 0.219) 0.11759 -1u # 4 ( -0.153), -1g # 3 ( -0.501) -> -1g # 5 ( 0.059), 1g # 5 ( 0.059) -0.11283 -1u # 4 ( -0.153), -1g # 4 ( -0.139) -> -1u # 5 ( 0.219), 1u # 5 ( 0.219) <<< SOLVING RHS EOM-EE EQUATIONS FOR SYMMETRY 4u(20) >>> Using (reordered) unit vectors as trial vectors Requested 2 eigenvales Iteration 1 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.478994E-01 Eigenvalue 2 : 0.912892E-01 Root 1 ||q_k,M|| 0.244949E+00 Root 2 ||q_k,M|| 0.261547E+00 Iteration 2 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.829855E-01 Eigenvalue 2 : 0.364189E+00 + 0.651760E-01 i Root 1 ||q_k,M|| 0.222519E+00 Root 2 ||q_k,M|| 0.122801E+00 Iteration 3 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.122521E+00 Eigenvalue 2 : 0.279826E+00 Root 1 ||q_k,M|| 0.189191E+00 Root 2 ||q_k,M|| 0.284222E+00 Iteration 4 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.820601E-01 Eigenvalue 2 : 0.181504E+00 Root 1 ||q_k,M|| 0.224831E+00 Root 2 ||q_k,M|| 0.313727E+00 Iteration 5 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.148823E+00 + 0.490501E+00 i Eigenvalue 2 : 0.211197E+00 Root 1 ||q_k,M|| 0.187479E+00 Root 2 ||q_k,M|| 0.299775E+00 Iteration 6 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.125302E+00 - 0.398049E+00 i Eigenvalue 2 : 0.239579E+00 Root 1 ||q_k,M|| 0.775771E-01 Root 2 ||q_k,M|| 0.264432E+00 Iteration 7 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.147675E+00 + 0.567553E+00 i Eigenvalue 2 : 0.278392E+00 + 0.390273E+00 i Root 1 ||q_k,M|| 0.124648E+00 Root 2 ||q_k,M|| 0.254365E+00 Iteration 8 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.143981E+00 + 0.394638E+00 i Eigenvalue 2 : 0.143981E+00 Root 1 ||q_k,M|| 0.686271E-01 Root 2 ||q_k,M|| 0.193764E+00 Iteration 9 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.155264E+00 + 0.437765E+00 i Eigenvalue 2 : 0.155264E+00 Root 1 ||q_k,M|| 0.101814E+00 Root 2 ||q_k,M|| 0.246524E-01 Iteration 10 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.148714E+00 - 0.454993E+00 i Eigenvalue 2 : 0.148714E+00 + 0.454993E+00 i Root 1 ||q_k,M|| 0.117677E+00 Root 2 ||q_k,M|| 0.240414E+00 Iteration 11 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.186733E+00 - 0.217754E-01 i Eigenvalue 2 : 0.189946E+00 Root 1 ||q_k,M|| 0.834286E-01 Root 2 ||q_k,M|| 0.243338E+00 Iteration 12 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.181994E+00 Eigenvalue 2 : 0.181994E+00 Root 1 ||q_k,M|| 0.488187E+00 Root 2 ||q_k,M|| 0.236621E+00 Iteration 13 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.207030E+00 Eigenvalue 2 : 0.207030E+00 - 0.532431E+00 i Root 1 ||q_k,M|| 0.321083E+00 Root 2 ||q_k,M|| 0.254061E+00 Iteration 14 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.209349E+00 Eigenvalue 2 : 0.209349E+00 Root 1 ||q_k,M|| 0.156890E+00 Root 2 ||q_k,M|| 0.434316E-01 Iteration 15 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.170394E+00 Eigenvalue 2 : 0.221767E+00 + 0.701185E+00 i Root 1 ||q_k,M|| 0.106230E+00 Root 2 ||q_k,M|| 0.264366E+00 Iteration 16 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.207654E+00 - 0.646298E+00 i Eigenvalue 2 : 0.207654E+00 Root 1 ||q_k,M|| 0.437269E+00 Root 2 ||q_k,M|| 0.267914E+00 Iteration 17 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.201792E+00 - 0.934649E-02 i Eigenvalue 2 : 0.201792E+00 + 0.934649E-02 i Root 1 ||q_k,M|| 0.429403E-01 Root 2 ||q_k,M|| 0.118325E+00 Iteration 18 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.208105E+00 Eigenvalue 2 : 0.208105E+00 - 0.430396E+00 i Root 1 ||q_k,M|| 0.163300E+00 Root 2 ||q_k,M|| 0.113320E+00 Iteration 19 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.193365E+00 + 0.195351E+00 i Eigenvalue 2 : 0.193365E+00 Root 1 ||q_k,M|| 0.328547E+00 Root 2 ||q_k,M|| 0.284464E+00 Iteration 20 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.189647E+00 + 0.519705E+00 i Eigenvalue 2 : 0.189647E+00 + 0.218276E+00 i Root 1 ||q_k,M|| 0.119878E+00 Root 2 ||q_k,M|| 0.409006E-01 Iteration 21 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.184519E+00 + 0.566804E+00 i Eigenvalue 2 : 0.184519E+00 + 0.731706E+00 i Root 1 ||q_k,M|| 0.994809E-01 Root 2 ||q_k,M|| 0.344891E-01 Iteration 22 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.195654E+00 + 0.478448E+00 i Eigenvalue 2 : 0.195654E+00 + 0.445108E+00 i Root 1 ||q_k,M|| 0.322496E+00 Root 2 ||q_k,M|| 0.208749E+00 Iteration 23 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.186658E+00 + 0.333178E+00 i Eigenvalue 2 : 0.186658E+00 - 0.333178E+00 i Root 1 ||q_k,M|| 0.277544E+00 Root 2 ||q_k,M|| 0.253106E+00 Iteration 24 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.184747E+00 - 0.324129E+00 i Eigenvalue 2 : 0.184747E+00 + 0.324129E+00 i Root 1 ||q_k,M|| 0.274464E+00 Root 2 ||q_k,M|| 0.245321E+00 Iteration 25 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.182495E+00 - 0.454116E+00 i Eigenvalue 2 : 0.182495E+00 + 0.538016E+00 i Root 1 ||q_k,M|| 0.228295E+00 Root 2 ||q_k,M|| 0.341834E+00 Iteration 26 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.193777E+00 - 0.456785E+00 i Eigenvalue 2 : 0.193777E+00 Root 1 ||q_k,M|| 0.364546E+00 Root 2 ||q_k,M|| 0.226671E+00 Iteration 27 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.192732E+00 + 0.484492E+00 i Eigenvalue 2 : 0.192732E+00 - 0.577218E+00 i Root 1 ||q_k,M|| 0.958159E-01 Root 2 ||q_k,M|| 0.347075E-01 Iteration 28 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.194213E+00 - 0.350358E+00 i Eigenvalue 2 : 0.194213E+00 + 0.426388E+00 i Root 1 ||q_k,M|| 0.376092E+00 Root 2 ||q_k,M|| 0.212375E+00 Iteration 29 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.185632E+00 + 0.453170E+00 i Eigenvalue 2 : 0.185632E+00 - 0.453170E+00 i Root 1 ||q_k,M|| 0.381514E+00 Root 2 ||q_k,M|| 0.197959E+00 Iteration 30 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.189748E+00 - 0.414581E+00 i Eigenvalue 2 : 0.189748E+00 + 0.414581E+00 i Root 1 ||q_k,M|| 0.197945E+00 Root 2 ||q_k,M|| 0.385750E+00 Iteration 31 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.188763E+00 - 0.866452E-01 i Eigenvalue 2 : 0.188763E+00 - 0.563631E+00 i Root 1 ||q_k,M|| 0.397125E+00 Root 2 ||q_k,M|| 0.195900E+00 Iteration 32 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.190599E+00 - 0.544647E+00 i Eigenvalue 2 : 0.190599E+00 + 0.544647E+00 i Root 1 ||q_k,M|| 0.387901E+00 Root 2 ||q_k,M|| 0.230075E+00 Iteration 33 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.194563E+00 + 0.540868E+00 i Eigenvalue 2 : 0.194822E+00 + 0.361167E+00 i Root 1 ||q_k,M|| 0.916517E-01 Root 2 ||q_k,M|| 0.360705E+00 Iteration 34 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.202182E+00 + 0.338268E+00 i Eigenvalue 2 : 0.202182E+00 - 0.498773E+00 i Root 1 ||q_k,M|| 0.237340E+00 Root 2 ||q_k,M|| 0.366494E+00 Iteration 35 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.196352E+00 - 0.542413E+00 i Eigenvalue 2 : 0.196352E+00 - 0.123648E+00 i Root 1 ||q_k,M|| 0.855948E-01 Root 2 ||q_k,M|| 0.177856E+00 Iteration 36 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.198693E+00 + 0.568152E+00 i Eigenvalue 2 : 0.198693E+00 + 0.526422E+00 i Root 1 ||q_k,M|| 0.371945E+00 Root 2 ||q_k,M|| 0.244656E+00 Iteration 37 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.201881E+00 + 0.521210E+00 i Eigenvalue 2 : 0.204047E+00 - 0.479295E-01 i Root 1 ||q_k,M|| 0.911911E-01 Root 2 ||q_k,M|| 0.232720E+00 Iteration 38 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.198948E+00 - 0.424175E+00 i Eigenvalue 2 : 0.209874E+00 - 0.600519E+00 i Root 1 ||q_k,M|| 0.421533E-01 Root 2 ||q_k,M|| 0.379004E+00 Iteration 39 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.188179E+00 - 0.600811E+00 i Eigenvalue 2 : 0.208670E+00 + 0.175425E+00 i Root 1 ||q_k,M|| 0.578391E-01 Root 2 ||q_k,M|| 0.383301E+00 Iteration 40 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.184053E+00 - 0.242675E-01 i Eigenvalue 2 : 0.208515E+00 - 0.486274E+00 i Root 1 ||q_k,M|| 0.320885E-01 Root 2 ||q_k,M|| 0.382924E+00 Iteration 41 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.187072E+00 - 0.584365E+00 i Eigenvalue 2 : 0.209302E+00 + 0.584365E+00 i Root 1 ||q_k,M|| 0.318235E-01 Root 2 ||q_k,M|| 0.384977E+00 Iteration 42 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.185338E+00 - 0.560915E+00 i Eigenvalue 2 : 0.204589E+00 + 0.483876E+00 i Root 1 ||q_k,M|| 0.201905E-01 Root 2 ||q_k,M|| 0.251667E+00 Iteration 43 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.189377E+00 - 0.351902E+00 i Eigenvalue 2 : 0.205598E+00 - 0.502016E+00 i Root 1 ||q_k,M|| 0.166715E-01 Root 2 ||q_k,M|| 0.389999E+00 Iteration 44 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.185363E+00 + 0.894594E+00 i Eigenvalue 2 : 0.208986E+00 + 0.572722E+00 i Root 1 ||q_k,M|| 0.181132E-01 Root 2 ||q_k,M|| 0.919112E-01 Iteration 45 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.188379E+00 + 0.584106E+00 i Eigenvalue 2 : 0.208504E+00 Root 1 ||q_k,M|| 0.993232E-02 Root 2 ||q_k,M|| 0.182461E+00 Iteration 46 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.187096E+00 - 0.407781E+00 i Eigenvalue 2 : 0.216050E+00 Root 1 ||q_k,M|| 0.103845E-01 Root 2 ||q_k,M|| 0.333331E+00 Iteration 47 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.187476E+00 + 0.238566E+00 i Eigenvalue 2 : 0.213172E+00 - 0.898883E+00 i Root 1 ||q_k,M|| 0.707598E-02 Root 2 ||q_k,M|| 0.475784E+00 Iteration 48 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.186860E+00 + 0.337722E+00 i Eigenvalue 2 : 0.208478E+00 + 0.560612E+00 i Root 1 ||q_k,M|| 0.673893E-02 Root 2 ||q_k,M|| 0.291995E+00 Iteration 49 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.187072E+00 - 0.901963E+00 i Eigenvalue 2 : 0.207581E+00 - 0.239012E+00 i Root 1 ||q_k,M|| 0.458016E-02 Root 2 ||q_k,M|| 0.491451E+00 Iteration 50 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.186180E+00 - 0.531264E+00 i Eigenvalue 2 : 0.210933E+00 + 0.526145E+00 i Root 1 ||q_k,M|| 0.288755E-02 Root 2 ||q_k,M|| 0.458905E+00 Iteration 51 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.186403E+00 - 0.527825E+00 i Eigenvalue 2 : 0.211526E+00 + 0.527825E+00 i Root 1 ||q_k,M|| 0.228562E-02 Root 2 ||q_k,M|| 0.315067E+00 Iteration 52 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.186412E+00 + 0.523457E+00 i Eigenvalue 2 : 0.207816E+00 + 0.605510E+00 i Root 1 ||q_k,M|| 0.185209E-02 Root 2 ||q_k,M|| 0.155484E+00 Iteration 53 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.186196E+00 - 0.167753E+00 i Eigenvalue 2 : 0.211601E+00 + 0.903604E+00 i Root 1 ||q_k,M|| 0.139558E-02 Root 2 ||q_k,M|| 0.457555E+00 Iteration 54 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.186155E+00 - 0.552100E+00 i Eigenvalue 2 : 0.209561E+00 Root 1 ||q_k,M|| 0.153228E-02 Root 2 ||q_k,M|| 0.478911E+00 Iteration 55 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.185928E+00 Eigenvalue 2 : 0.209317E+00 + 0.761866E-01 i Root 1 ||q_k,M|| 0.107764E-02 Root 2 ||q_k,M|| 0.476478E+00 Iteration 56 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.185856E+00 - 0.710761E-01 i Eigenvalue 2 : 0.209282E+00 - 0.391836E+00 i Root 1 ||q_k,M|| 0.864837E-03 Root 2 ||q_k,M|| 0.313956E+00 Iteration 57 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.185894E+00 Eigenvalue 2 : 0.204915E+00 - 0.615050E+00 i Root 1 ||q_k,M|| 0.676015E-03 Root 2 ||q_k,M|| 0.292798E+00 Iteration 58 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.185876E+00 + 0.419818E+00 i Eigenvalue 2 : 0.209549E+00 + 0.806907E-01 i Root 1 ||q_k,M|| 0.578640E-03 Root 2 ||q_k,M|| 0.482445E+00 Iteration 59 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.185850E+00 + 0.428952E+00 i Eigenvalue 2 : 0.210332E+00 + 0.153965E+00 i Root 1 ||q_k,M|| 0.434377E-03 Root 2 ||q_k,M|| 0.323759E+00 Iteration 60 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.185756E+00 + 0.628038E-01 i Eigenvalue 2 : 0.210267E+00 Root 1 ||q_k,M|| 0.312067E-03 Root 2 ||q_k,M|| 0.497306E+00 Iteration 61 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.185775E+00 + 0.160482E+00 i Eigenvalue 2 : 0.208314E+00 Root 1 ||q_k,M|| 0.211118E-03 Root 2 ||q_k,M|| 0.501194E+00 Iteration 62 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.185741E+00 + 0.314884E-01 i Eigenvalue 2 : 0.207840E+00 + 0.428673E+00 i Root 1 ||q_k,M|| 0.190125E-03 Root 2 ||q_k,M|| 0.293991E+00 Iteration 63 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.185726E+00 + 0.339303E+00 i Eigenvalue 2 : 0.209103E+00 - 0.339303E+00 i Root 1 ||q_k,M|| 0.116309E-03 Root 2 ||q_k,M|| 0.310756E+00 Reached maximum subspace size, stopping. Final size of reduced subspace : 128 ( 1 au = 27.2113834378 eV / 219474.631280634 cm-1) Energy eigenvalues in atomic units Level Rel eigenvalue Abs eigenvalue Total Energy Degeneracy 0 0.0000000000 0.000000000000 -43133.407910062509 ( 1 * ) 1 0.1857264553 0.185726455348 -43133.222183607162 ( 1 * ) 2 0.2091031277 0.209103127653 -43133.198806934859 ( 1 * ) Total average: -43133.2763002015 Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) 0g| 2g| -2g| 4g| -4g| 6g| -6g| 8g| 0 0.000000000 0.000000 1| 0| 0| 0| 0| 0| 0| 0| 1 5.053873791 40762.245307 0| 0| 0| 0| 0| 0| 0| 0| 2 5.689985385 45892.831841 0| 0| 0| 0| 0| 0| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) -8g| 10g|-10g| 12g|-12g| 14g|-14g| 16g| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 5.053873791 40762.245307 0| 0| 0| 0| 0| 0| 0| 0| 2 5.689985385 45892.831841 0| 0| 0| 0| 0| 0| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) 0u| 2u| -2u| 4u| -4u| 6u| -6u| 8u| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 5.053873791 40762.245307 0| 0| 0| 1| 0| 0| 0| 0| 2 5.689985385 45892.831841 0| 0| 0| 1| 0| 0| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) -8u| 10u|-10u| 12u|-12u| 14u|-14u| 16u| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 5.053873791 40762.245307 0| 0| 0| 0| 0| 0| 0| 0| 2 5.689985385 45892.831841 0| 0| 0| 0| 0| 0| 0| 0| Analysis of EOM eigenvectors First line : State Energy, Eigenvalue other lines : Largest R1 and R2 Vectors (above a threshold of .1E+00) Irrep 4u State 1 -43133.22218361 0.18572646 0.66692 1u # 4 ( -0.184) -> -3g # 3 ( 0.067) -0.43005 3u # 3 ( -0.125) -> -1g # 5 ( 0.059) -0.38723 3u # 3 ( -0.125) -> -1g # 6 ( 0.381) 0.11848 -1u # 4 ( -0.153), 1u # 4 ( -0.184) -> -1u # 5 ( 0.219), -3g # 3 ( 0.067) 0.10301 3u # 3 ( -0.125), -1u # 4 ( -0.153) -> -1u # 5 ( 0.219), -1g # 5 ( 0.059) 0.14322 1u # 4 ( -0.184), 1g # 4 ( -0.153) -> -3g # 3 ( 0.067), 1g # 5 ( 0.059) Irrep 4u State 2 -43133.19880693 0.20910313 -0.31287 3u # 3 ( -0.125) -> -1g # 6 ( 0.381) 0.10649 3u # 3 ( -0.125) -> -1g # 8 ( 0.496) -0.12119 -1g # 4 ( -0.139), 1g # 3 ( -0.501) -> -1u # 5 ( 0.219), -3g # 3 ( 0.067) -0.32165 -3u # 3 ( -0.123), 3u # 3 ( -0.125) -> -1u # 5 ( 0.219), -3g # 3 ( 0.067) 0.12790 1u # 4 ( -0.184), 1u # 3 ( -0.358) -> 1u # 5 ( 0.219), -3g # 3 ( 0.067) -0.13538 3u # 3 ( -0.125), 1u # 4 ( -0.184) -> -1u # 5 ( 0.219), 1g # 5 ( 0.059) 0.36169 -1u # 4 ( -0.153), 1g # 4 ( -0.153) -> -3g # 3 ( 0.067), -1g # 5 ( 0.059) 0.20129 1u # 4 ( -0.184), 1g # 4 ( -0.153) -> -3g # 3 ( 0.067), 1g # 5 ( 0.059) -0.17255 3u # 3 ( -0.125), 1g # 4 ( -0.153) -> -1u # 5 ( 0.219), 1u # 5 ( 0.219) <<< SOLVING RHS EOM-EE EQUATIONS FOR SYMMETRY -4u(21) >>> Using (reordered) unit vectors as trial vectors Requested 2 eigenvales Iteration 1 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.404671E-01 Eigenvalue 2 : 0.673722E-01 Root 1 ||q_k,M|| 0.251169E+00 Root 2 ||q_k,M|| 0.258221E+00 Iteration 2 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.505488E-01 Eigenvalue 2 : 0.289358E+00 Root 1 ||q_k,M|| 0.199006E+00 Root 2 ||q_k,M|| 0.331518E+00 Iteration 3 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.706840E-01 Eigenvalue 2 : 0.272664E+00 Root 1 ||q_k,M|| 0.153541E+00 Root 2 ||q_k,M|| 0.215233E+00 Iteration 4 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.421592E-01 Eigenvalue 2 : 0.186271E+00 Root 1 ||q_k,M|| 0.257347E+00 Root 2 ||q_k,M|| 0.369877E+00 Iteration 5 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.121933E+00 Eigenvalue 2 : 0.278859E+00 Root 1 ||q_k,M|| 0.206010E+00 Root 2 ||q_k,M|| 0.201146E+00 Iteration 6 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.721390E-01 Eigenvalue 2 : 0.194714E+00 Root 1 ||q_k,M|| 0.802692E-01 Root 2 ||q_k,M|| 0.120376E+00 Iteration 7 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.866606E-01 Eigenvalue 2 : 0.227891E+00 - 0.371113E+00 i Root 1 ||q_k,M|| 0.963208E-01 Root 2 ||q_k,M|| 0.126900E+00 Iteration 8 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.102511E+00 + 0.447945E+00 i Eigenvalue 2 : 0.240283E+00 - 0.447945E+00 i Root 1 ||q_k,M|| 0.866865E-01 Root 2 ||q_k,M|| 0.519465E+00 Iteration 9 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.886174E-01 + 0.539568E+00 i Eigenvalue 2 : 0.230802E+00 - 0.361464E+00 i Root 1 ||q_k,M|| 0.559808E-01 Root 2 ||q_k,M|| 0.126364E+00 Iteration 10 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.989732E-01 Eigenvalue 2 : 0.227263E+00 + 0.420157E+00 i Root 1 ||q_k,M|| 0.544993E-01 Root 2 ||q_k,M|| 0.473578E+00 Iteration 11 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.971221E-01 + 0.343793E+00 i Eigenvalue 2 : 0.242869E+00 + 0.558858E+00 i Root 1 ||q_k,M|| 0.498103E-01 Root 2 ||q_k,M|| 0.246094E+00 Iteration 12 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114240E+00 Eigenvalue 2 : 0.235309E+00 + 0.354787E+00 i Root 1 ||q_k,M|| 0.510709E-01 Root 2 ||q_k,M|| 0.243978E+00 Iteration 13 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.117230E+00 + 0.566616E+00 i Eigenvalue 2 : 0.220354E+00 Root 1 ||q_k,M|| 0.339607E-01 Root 2 ||q_k,M|| 0.110650E+00 Iteration 14 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114341E+00 + 0.243075E+00 i Eigenvalue 2 : 0.209031E+00 Root 1 ||q_k,M|| 0.295429E-01 Root 2 ||q_k,M|| 0.239919E+00 Iteration 15 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.113582E+00 - 0.441757E+00 i Eigenvalue 2 : 0.213370E+00 - 0.592440E+00 i Root 1 ||q_k,M|| 0.332634E-01 Root 2 ||q_k,M|| 0.401625E+00 Iteration 16 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.115614E+00 + 0.601953E+00 i Eigenvalue 2 : 0.219413E+00 - 0.601953E+00 i Root 1 ||q_k,M|| 0.233714E-01 Root 2 ||q_k,M|| 0.223485E+00 Iteration 17 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.119905E+00 - 0.513899E+00 i Eigenvalue 2 : 0.218662E+00 - 0.493107E+00 i Root 1 ||q_k,M|| 0.158931E-01 Root 2 ||q_k,M|| 0.935704E-01 Iteration 18 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.115786E+00 Eigenvalue 2 : 0.205495E+00 + 0.463245E+00 i Root 1 ||q_k,M|| 0.178658E-01 Root 2 ||q_k,M|| 0.424215E+00 Iteration 19 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.116649E+00 - 0.241090E+00 i Eigenvalue 2 : 0.202385E+00 Root 1 ||q_k,M|| 0.102420E-01 Root 2 ||q_k,M|| 0.441360E+00 Iteration 20 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114149E+00 - 0.186994E+00 i Eigenvalue 2 : 0.168123E+00 + 0.461782E+00 i Root 1 ||q_k,M|| 0.943354E-02 Root 2 ||q_k,M|| 0.381170E+00 Iteration 21 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114526E+00 Eigenvalue 2 : 0.176389E+00 + 0.938216E-01 i Root 1 ||q_k,M|| 0.815103E-02 Root 2 ||q_k,M|| 0.369762E+00 Iteration 22 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.118608E+00 + 0.403462E+00 i Eigenvalue 2 : 0.201980E+00 - 0.403462E+00 i Root 1 ||q_k,M|| 0.137857E-01 Root 2 ||q_k,M|| 0.347655E+00 Iteration 23 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114530E+00 - 0.252079E+00 i Eigenvalue 2 : 0.192871E+00 - 0.109083E+00 i Root 1 ||q_k,M|| 0.686597E-02 Root 2 ||q_k,M|| 0.274465E+00 Iteration 24 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.116683E+00 - 0.282374E+00 i Eigenvalue 2 : 0.183333E+00 + 0.486710E+00 i Root 1 ||q_k,M|| 0.541588E-02 Root 2 ||q_k,M|| 0.444113E+00 Iteration 25 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.113708E+00 + 0.424563E+00 i Eigenvalue 2 : 0.170598E+00 Root 1 ||q_k,M|| 0.306797E-02 Root 2 ||q_k,M|| 0.467755E+00 Iteration 26 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.115902E+00 - 0.536831E+00 i Eigenvalue 2 : 0.165695E+00 - 0.441209E+00 i Root 1 ||q_k,M|| 0.427629E-02 Root 2 ||q_k,M|| 0.301151E+00 Iteration 27 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114700E+00 - 0.473694E+00 i Eigenvalue 2 : 0.163740E+00 Root 1 ||q_k,M|| 0.304700E-02 Root 2 ||q_k,M|| 0.487752E+00 Iteration 28 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114129E+00 - 0.527137E+00 i Eigenvalue 2 : 0.161988E+00 - 0.743283E+00 i Root 1 ||q_k,M|| 0.247580E-02 Root 2 ||q_k,M|| 0.230388E+00 Iteration 29 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.115804E+00 + 0.572254E+00 i Eigenvalue 2 : 0.170935E+00 - 0.572254E+00 i Root 1 ||q_k,M|| 0.385183E-02 Root 2 ||q_k,M|| 0.505798E+00 Iteration 30 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114236E+00 + 0.526867E+00 i Eigenvalue 2 : 0.161036E+00 - 0.510501E+00 i Root 1 ||q_k,M|| 0.198815E-02 Root 2 ||q_k,M|| 0.204548E+00 Iteration 31 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.115059E+00 - 0.499039E+00 i Eigenvalue 2 : 0.160183E+00 Root 1 ||q_k,M|| 0.187102E-02 Root 2 ||q_k,M|| 0.222855E+00 Iteration 32 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.115004E+00 - 0.812223E+00 i Eigenvalue 2 : 0.159700E+00 - 0.492711E+00 i Root 1 ||q_k,M|| 0.155155E-02 Root 2 ||q_k,M|| 0.205879E+00 Iteration 33 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.115353E+00 + 0.257328E+00 i Eigenvalue 2 : 0.161197E+00 - 0.884284E-01 i Root 1 ||q_k,M|| 0.129120E-02 Root 2 ||q_k,M|| 0.512975E+00 Iteration 34 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.115020E+00 - 0.548354E+00 i Eigenvalue 2 : 0.161838E+00 + 0.590494E+00 i Root 1 ||q_k,M|| 0.123973E-02 Root 2 ||q_k,M|| 0.511631E+00 Iteration 35 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.115007E+00 - 0.950286E-01 i Eigenvalue 2 : 0.163486E+00 + 0.950286E-01 i Root 1 ||q_k,M|| 0.102900E-02 Root 2 ||q_k,M|| 0.193205E+00 Iteration 36 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.115052E+00 + 0.473103E+00 i Eigenvalue 2 : 0.161954E+00 - 0.550383E+00 i Root 1 ||q_k,M|| 0.685308E-03 Root 2 ||q_k,M|| 0.209194E+00 Iteration 37 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114803E+00 + 0.550693E+00 i Eigenvalue 2 : 0.157574E+00 - 0.533024E+00 i Root 1 ||q_k,M|| 0.612605E-03 Root 2 ||q_k,M|| 0.517391E+00 Iteration 38 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114855E+00 + 0.113237E+00 i Eigenvalue 2 : 0.162644E+00 - 0.113237E+00 i Root 1 ||q_k,M|| 0.365152E-03 Root 2 ||q_k,M|| 0.203506E+00 Iteration 39 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114715E+00 - 0.300733E+00 i Eigenvalue 2 : 0.161182E+00 + 0.300733E+00 i Root 1 ||q_k,M|| 0.283933E-03 Root 2 ||q_k,M|| 0.214945E+00 Iteration 40 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114710E+00 + 0.517802E+00 i Eigenvalue 2 : 0.164223E+00 + 0.588776E+00 i Root 1 ||q_k,M|| 0.212429E-03 Root 2 ||q_k,M|| 0.520969E+00 Iteration 41 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114757E+00 + 0.554958E+00 i Eigenvalue 2 : 0.162401E+00 - 0.554958E+00 i Root 1 ||q_k,M|| 0.152810E-03 Root 2 ||q_k,M|| 0.521054E+00 Iteration 42 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114622E+00 + 0.989978E-01 i Eigenvalue 2 : 0.164496E+00 - 0.553086E+00 i Root 1 ||q_k,M|| 0.135947E-03 Root 2 ||q_k,M|| 0.224663E+00 Iteration 43 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114634E+00 - 0.561270E+00 i Eigenvalue 2 : 0.168219E+00 - 0.899693E+00 i Root 1 ||q_k,M|| 0.120286E-03 Root 2 ||q_k,M|| 0.226430E+00 Iteration 44 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114659E+00 Eigenvalue 2 : 0.170639E+00 + 0.563044E+00 i Root 1 ||q_k,M|| 0.773958E-04 Root 2 ||q_k,M|| 0.240299E+00 Iteration 45 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114649E+00 + 0.546069E+00 i Eigenvalue 2 : 0.174142E+00 - 0.621784E-01 i Root 1 ||q_k,M|| 0.603861E-04 Root 2 ||q_k,M|| 0.233302E+00 Iteration 46 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114646E+00 - 0.777289E-01 i Eigenvalue 2 : 0.174035E+00 + 0.629282E+00 i Root 1 ||q_k,M|| 0.532031E-04 Root 2 ||q_k,M|| 0.525898E+00 Iteration 47 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114642E+00 + 0.757097E-01 i Eigenvalue 2 : 0.182762E+00 + 0.494117E+00 i Root 1 ||q_k,M|| 0.359771E-04 Root 2 ||q_k,M|| 0.246857E+00 Iteration 48 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114637E+00 - 0.988091E-01 i Eigenvalue 2 : 0.182506E+00 + 0.575096E+00 i Root 1 ||q_k,M|| 0.255892E-04 Root 2 ||q_k,M|| 0.236868E+00 Iteration 49 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114638E+00 - 0.224705E+00 i Eigenvalue 2 : 0.183370E+00 + 0.477462E-01 i Root 1 ||q_k,M|| 0.224572E-04 Root 2 ||q_k,M|| 0.248245E+00 Iteration 50 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114639E+00 - 0.106121E-01 i Eigenvalue 2 : 0.181837E+00 + 0.376151E+00 i Root 1 ||q_k,M|| 0.158946E-04 Root 2 ||q_k,M|| 0.525307E+00 Iteration 51 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114638E+00 - 0.596262E+00 i Eigenvalue 2 : 0.189609E+00 Root 1 ||q_k,M|| 0.106795E-04 Root 2 ||q_k,M|| 0.263986E+00 Iteration 52 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114644E+00 + 0.574939E+00 i Eigenvalue 2 : 0.187161E+00 Root 1 ||q_k,M|| 0.745314E-05 Root 2 ||q_k,M|| 0.257423E+00 Iteration 53 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114642E+00 Eigenvalue 2 : 0.191305E+00 - 0.184607E+00 i Root 1 ||q_k,M|| 0.508405E-05 Root 2 ||q_k,M|| 0.257080E+00 Iteration 54 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114642E+00 + 0.143526E-01 i Eigenvalue 2 : 0.185999E+00 - 0.491271E+00 i Root 1 ||q_k,M|| 0.420688E-05 Root 2 ||q_k,M|| 0.528374E+00 Iteration 55 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114645E+00 - 0.623118E+00 i Eigenvalue 2 : 0.192532E+00 - 0.539854E+00 i Root 1 ||q_k,M|| 0.275200E-05 Root 2 ||q_k,M|| 0.532100E+00 Iteration 56 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114643E+00 - 0.562021E+00 i Eigenvalue 2 : 0.196700E+00 + 0.643535E+00 i Root 1 ||q_k,M|| 0.191076E-05 Root 2 ||q_k,M|| 0.407235E+00 Iteration 57 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114644E+00 Eigenvalue 2 : 0.196441E+00 - 0.971129E-01 i Root 1 ||q_k,M|| 0.138366E-05 Root 2 ||q_k,M|| 0.251336E+00 Iteration 58 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114644E+00 + 0.555673E+00 i Eigenvalue 2 : 0.191236E+00 + 0.434898E-01 i Root 1 ||q_k,M|| 0.911817E-06 Root 2 ||q_k,M|| 0.252394E+00 Iteration 59 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114644E+00 - 0.816999E-01 i Eigenvalue 2 : 0.190244E+00 Root 1 ||q_k,M|| 0.750514E-06 Root 2 ||q_k,M|| 0.264327E+00 Iteration 60 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114644E+00 - 0.295110E+00 i Eigenvalue 2 : 0.192203E+00 + 0.295110E+00 i Root 1 ||q_k,M|| 0.571212E-06 Root 2 ||q_k,M|| 0.532768E+00 Iteration 61 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114644E+00 Eigenvalue 2 : 0.189906E+00 - 0.420144E+00 i Root 1 ||q_k,M|| 0.357232E-06 Root 2 ||q_k,M|| 0.527422E+00 Iteration 62 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114644E+00 - 0.597690E+00 i Eigenvalue 2 : 0.191629E+00 + 0.597690E+00 i Root 1 ||q_k,M|| 0.248385E-06 Root 2 ||q_k,M|| 0.517999E+00 Iteration 63 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.114644E+00 + 0.453177E+00 i Eigenvalue 2 : 0.193497E+00 - 0.453177E+00 i Root 1 ||q_k,M|| 0.196585E-06 Root 2 ||q_k,M|| 0.294790E+00 Reached maximum subspace size, stopping. Final size of reduced subspace : 128 ( 1 au = 27.2113834378 eV / 219474.631280634 cm-1) Energy eigenvalues in atomic units Level Rel eigenvalue Abs eigenvalue Total Energy Degeneracy 0 0.0000000000 0.000000000000 -43133.407910062509 ( 1 * ) 1 0.1146444287 0.114644428715 -43133.293265633794 ( 1 * ) 2 0.1934974430 0.193497443013 -43133.214412619498 ( 1 * ) Total average: -43133.3051961053 Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) 0g| 2g| -2g| 4g| -4g| 6g| -6g| 8g| 0 0.000000000 0.000000 1| 0| 0| 0| 0| 0| 0| 0| 1 3.119633509 25161.543721 0| 0| 0| 0| 0| 0| 0| 0| 2 5.265333116 42467.779959 0| 0| 0| 0| 0| 0| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) -8g| 10g|-10g| 12g|-12g| 14g|-14g| 16g| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 3.119633509 25161.543721 0| 0| 0| 0| 0| 0| 0| 0| 2 5.265333116 42467.779959 0| 0| 0| 0| 0| 0| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) 0u| 2u| -2u| 4u| -4u| 6u| -6u| 8u| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 3.119633509 25161.543721 0| 0| 0| 0| 1| 0| 0| 0| 2 5.265333116 42467.779959 0| 0| 0| 0| 1| 0| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) -8u| 10u|-10u| 12u|-12u| 14u|-14u| 16u| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 3.119633509 25161.543721 0| 0| 0| 0| 0| 0| 0| 0| 2 5.265333116 42467.779959 0| 0| 0| 0| 0| 0| 0| 0| Analysis of EOM eigenvectors First line : State Energy, Eigenvalue other lines : Largest R1 and R2 Vectors (above a threshold of .1E+00) Irrep -4u State 1 -43133.29326563 0.11464443 -0.78307 -1u # 4 ( -0.153) -> 3g # 3 ( 0.067) 0.42708 -3u # 3 ( -0.123) -> 1g # 5 ( 0.059) 0.16772 -1u # 4 ( -0.153), 1u # 4 ( -0.184) -> 1u # 5 ( 0.219), 3g # 3 ( 0.067) -0.10211 -3u # 3 ( -0.123), 1u # 4 ( -0.184) -> 1u # 5 ( 0.219), 1g # 5 ( 0.059) -0.16830 -1u # 4 ( -0.153), 1g # 4 ( -0.153) -> 3g # 3 ( 0.067), 1g # 5 ( 0.059) Irrep -4u State 2 -43133.21441262 0.19349744 0.10134 -1u # 3 ( -0.376) -> 3g # 3 ( 0.067) 0.16308 -1u # 4 ( -0.153), 1u # 3 ( -0.358) -> 1u # 5 ( 0.219), 3g # 3 ( 0.067) 0.17398 -1u # 4 ( -0.153), 1u # 4 ( -0.184) -> 1u # 5 ( 0.219), 3g # 3 ( 0.067) 0.12576 -3u # 3 ( -0.123), 3u # 3 ( -0.125) -> 1u # 6 ( 0.451), 3g # 3 ( 0.067) 0.18519 -3u # 3 ( -0.123), 1u # 3 ( -0.358) -> 1u # 5 ( 0.219), 1g # 5 ( 0.059) 0.25445 -3u # 3 ( -0.123), -1u # 4 ( -0.153) -> -1u # 5 ( 0.219), 1g # 5 ( 0.059) -0.19279 -3u # 3 ( -0.123), -1u # 4 ( -0.153) -> -1u # 5 ( 0.219), 1g # 8 ( 0.496) -0.17010 -3u # 3 ( -0.123), -1u # 4 ( -0.153) -> 1u # 5 ( 0.219), -1g # 5 ( 0.059) 0.25339 -1u # 4 ( -0.153), 1g # 3 ( -0.501) -> 3g # 3 ( 0.067), 1g # 5 ( 0.059) 0.14495 -3u # 3 ( -0.123), -1g # 4 ( -0.139) -> -3g # 3 ( 0.067), 3g # 3 ( 0.067) <<< SOLVING RHS EOM-EE EQUATIONS FOR SYMMETRY 6u(22) >>> Using (reordered) unit vectors as trial vectors Requested 2 eigenvales Iteration 1 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.251820E-01 Eigenvalue 2 : 0.415069E+00 Root 1 ||q_k,M|| 0.235618E+00 Root 2 ||q_k,M|| 0.236566E+00 Iteration 2 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.431742E-01 Eigenvalue 2 : 0.426294E+00 + 0.248538E-01 i Root 1 ||q_k,M|| 0.146631E+00 Root 2 ||q_k,M|| 0.230135E+00 Iteration 3 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.664803E-01 Eigenvalue 2 : 0.398425E+00 Root 1 ||q_k,M|| 0.109295E+00 Root 2 ||q_k,M|| 0.191856E+00 Iteration 4 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.706862E-01 Eigenvalue 2 : 0.706862E-01 + 0.195225E+00 i Root 1 ||q_k,M|| 0.205030E+00 Root 2 ||q_k,M|| 0.443917E+00 Iteration 5 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.841864E-01 - 0.475960E+00 i Eigenvalue 2 : 0.266913E+00 Root 1 ||q_k,M|| 0.192069E+00 Root 2 ||q_k,M|| 0.316500E+00 Iteration 6 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.891648E-01 + 0.334421E+00 i Eigenvalue 2 : 0.306286E+00 Root 1 ||q_k,M|| 0.741310E-01 Root 2 ||q_k,M|| 0.549537E+00 Iteration 7 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.970135E-01 Eigenvalue 2 : 0.168389E+00 + 0.442899E+00 i Root 1 ||q_k,M|| 0.969436E-01 Root 2 ||q_k,M|| 0.482919E+00 Iteration 8 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.126811E+00 Eigenvalue 2 : 0.126811E+00 Root 1 ||q_k,M|| 0.767765E-01 Root 2 ||q_k,M|| 0.175240E+00 Iteration 9 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.914095E-01 + 0.355733E+00 i Eigenvalue 2 : 0.207043E+00 - 0.770776E-01 i Root 1 ||q_k,M|| 0.779084E-01 Root 2 ||q_k,M|| 0.375289E+00 Iteration 10 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.119294E+00 - 0.134567E-01 i Eigenvalue 2 : 0.195199E+00 + 0.134567E-01 i Root 1 ||q_k,M|| 0.573597E-01 Root 2 ||q_k,M|| 0.250644E+00 Iteration 11 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.163075E+00 + 0.545918E+00 i Eigenvalue 2 : 0.163075E+00 - 0.545918E+00 i Root 1 ||q_k,M|| 0.166674E+00 Root 2 ||q_k,M|| 0.160840E+00 Iteration 12 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.129342E+00 - 0.560828E-01 i Eigenvalue 2 : 0.129342E+00 - 0.212420E+00 i Root 1 ||q_k,M|| 0.136213E+00 Root 2 ||q_k,M|| 0.487418E-01 Iteration 13 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.124097E+00 + 0.111213E+00 i Eigenvalue 2 : 0.124097E+00 Root 1 ||q_k,M|| 0.360173E-01 Root 2 ||q_k,M|| 0.104865E+00 Iteration 14 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.146423E+00 - 0.721134E-01 i Eigenvalue 2 : 0.146423E+00 - 0.140646E+00 i Root 1 ||q_k,M|| 0.844211E-01 Root 2 ||q_k,M|| 0.304865E-01 Iteration 15 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.149524E+00 - 0.513508E+00 i Eigenvalue 2 : 0.149524E+00 - 0.456172E-01 i Root 1 ||q_k,M|| 0.892244E-01 Root 2 ||q_k,M|| 0.274448E-01 Iteration 16 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.207975E+00 - 0.481132E+00 i Eigenvalue 2 : 0.207975E+00 + 0.481132E+00 i Root 1 ||q_k,M|| 0.368036E-01 Root 2 ||q_k,M|| 0.623536E-01 Iteration 17 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.190581E+00 - 0.358624E+00 i Eigenvalue 2 : 0.190581E+00 + 0.553021E+00 i Root 1 ||q_k,M|| 0.192789E-01 Root 2 ||q_k,M|| 0.662342E-01 Iteration 18 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.193003E+00 + 0.505498E+00 i Eigenvalue 2 : 0.193003E+00 - 0.505498E+00 i Root 1 ||q_k,M|| 0.637263E-01 Root 2 ||q_k,M|| 0.195552E-01 Iteration 19 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.184338E+00 - 0.565365E+00 i Eigenvalue 2 : 0.184338E+00 + 0.399489E+00 i Root 1 ||q_k,M|| 0.195029E-01 Root 2 ||q_k,M|| 0.607088E-01 Iteration 20 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.193658E+00 + 0.135782E+00 i Eigenvalue 2 : 0.193658E+00 + 0.388411E+00 i Root 1 ||q_k,M|| 0.195548E-01 Root 2 ||q_k,M|| 0.683471E-01 Iteration 21 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.206740E+00 + 0.472937E+00 i Eigenvalue 2 : 0.206740E+00 + 0.509146E+00 i Root 1 ||q_k,M|| 0.462776E+00 Root 2 ||q_k,M|| 0.194321E+00 Iteration 22 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.192606E+00 - 0.225535E+00 i Eigenvalue 2 : 0.192606E+00 + 0.467339E+00 i Root 1 ||q_k,M|| 0.441097E+00 Root 2 ||q_k,M|| 0.168443E+00 Iteration 23 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.195464E+00 - 0.478492E+00 i Eigenvalue 2 : 0.195464E+00 - 0.579699E+00 i Root 1 ||q_k,M|| 0.466088E+00 Root 2 ||q_k,M|| 0.142175E+00 Iteration 24 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.196700E+00 - 0.184143E+00 i Eigenvalue 2 : 0.198172E+00 + 0.571153E+00 i Root 1 ||q_k,M|| 0.170494E-01 Root 2 ||q_k,M|| 0.149707E+00 Iteration 25 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.197799E+00 - 0.807437E-01 i Eigenvalue 2 : 0.197799E+00 - 0.877922E-01 i Root 1 ||q_k,M|| 0.473150E+00 Root 2 ||q_k,M|| 0.156740E+00 Iteration 26 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.198562E+00 - 0.286571E+00 i Eigenvalue 2 : 0.198562E+00 - 0.565123E+00 i Root 1 ||q_k,M|| 0.468783E+00 Root 2 ||q_k,M|| 0.162763E+00 Iteration 27 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.201753E+00 + 0.407268E-01 i Eigenvalue 2 : 0.201753E+00 - 0.577398E+00 i Root 1 ||q_k,M|| 0.480083E+00 Root 2 ||q_k,M|| 0.163106E+00 Iteration 28 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.200120E+00 + 0.485967E+00 i Eigenvalue 2 : 0.200120E+00 - 0.573644E+00 i Root 1 ||q_k,M|| 0.477739E+00 Root 2 ||q_k,M|| 0.159685E+00 Iteration 29 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.199725E+00 + 0.438014E+00 i Eigenvalue 2 : 0.199725E+00 Root 1 ||q_k,M|| 0.156651E+00 Root 2 ||q_k,M|| 0.477839E+00 Iteration 30 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.200401E+00 - 0.652564E+00 i Eigenvalue 2 : 0.200401E+00 - 0.543494E+00 i Root 1 ||q_k,M|| 0.478430E+00 Root 2 ||q_k,M|| 0.157640E+00 Iteration 31 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.201031E+00 Eigenvalue 2 : 0.201031E+00 Root 1 ||q_k,M|| 0.475050E+00 Root 2 ||q_k,M|| 0.172781E+00 Iteration 32 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.201165E+00 - 0.352657E+00 i Eigenvalue 2 : 0.201165E+00 + 0.509991E+00 i Root 1 ||q_k,M|| 0.171289E+00 Root 2 ||q_k,M|| 0.475512E+00 Iteration 33 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.200100E+00 + 0.333448E-01 i Eigenvalue 2 : 0.200100E+00 + 0.421006E+00 i Root 1 ||q_k,M|| 0.476435E+00 Root 2 ||q_k,M|| 0.174787E+00 Iteration 34 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.201096E+00 + 0.365846E+00 i Eigenvalue 2 : 0.201096E+00 - 0.502130E-01 i Root 1 ||q_k,M|| 0.472774E+00 Root 2 ||q_k,M|| 0.172996E+00 Iteration 35 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.200460E+00 + 0.219094E+00 i Eigenvalue 2 : 0.200460E+00 - 0.219094E+00 i Root 1 ||q_k,M|| 0.655011E-01 Root 2 ||q_k,M|| 0.147027E-01 Iteration 36 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.203773E+00 - 0.171707E+00 i Eigenvalue 2 : 0.203773E+00 + 0.231016E+00 i Root 1 ||q_k,M|| 0.475062E+00 Root 2 ||q_k,M|| 0.175439E+00 Iteration 37 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.204829E+00 + 0.263791E+00 i Eigenvalue 2 : 0.204829E+00 + 0.186636E-01 i Root 1 ||q_k,M|| 0.176812E+00 Root 2 ||q_k,M|| 0.471764E+00 Iteration 38 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.205319E+00 - 0.128592E+00 i Eigenvalue 2 : 0.205319E+00 + 0.549387E+00 i Root 1 ||q_k,M|| 0.175152E+00 Root 2 ||q_k,M|| 0.475817E+00 Iteration 39 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.204916E+00 + 0.636425E+00 i Eigenvalue 2 : 0.204916E+00 Root 1 ||q_k,M|| 0.143897E-01 Root 2 ||q_k,M|| 0.642552E-01 Iteration 40 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.202155E+00 + 0.543161E+00 i Eigenvalue 2 : 0.202155E+00 + 0.446472E+00 i Root 1 ||q_k,M|| 0.644966E-01 Root 2 ||q_k,M|| 0.145256E-01 Iteration 41 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.201918E+00 + 0.572986E+00 i Eigenvalue 2 : 0.201918E+00 - 0.572986E+00 i Root 1 ||q_k,M|| 0.634377E-01 Root 2 ||q_k,M|| 0.142545E-01 Iteration 42 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.203907E+00 + 0.355090E+00 i Eigenvalue 2 : 0.203907E+00 + 0.585666E+00 i Root 1 ||q_k,M|| 0.141175E-01 Root 2 ||q_k,M|| 0.634416E-01 Iteration 43 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.201671E+00 Eigenvalue 2 : 0.201671E+00 + 0.119813E+00 i Root 1 ||q_k,M|| 0.141298E-01 Root 2 ||q_k,M|| 0.632165E-01 Iteration 44 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.199416E+00 - 0.332329E+00 i Eigenvalue 2 : 0.199416E+00 + 0.332329E+00 i Root 1 ||q_k,M|| 0.131736E-01 Root 2 ||q_k,M|| 0.614626E-01 Iteration 45 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.198898E+00 - 0.627380E+00 i Eigenvalue 2 : 0.198898E+00 - 0.326658E+00 i Root 1 ||q_k,M|| 0.129628E-01 Root 2 ||q_k,M|| 0.608272E-01 Iteration 46 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.198720E+00 - 0.420699E+00 i Eigenvalue 2 : 0.198720E+00 - 0.248637E+00 i Root 1 ||q_k,M|| 0.595240E-01 Root 2 ||q_k,M|| 0.124155E-01 Iteration 47 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.198437E+00 + 0.622451E+00 i Eigenvalue 2 : 0.198437E+00 - 0.101957E-01 i Root 1 ||q_k,M|| 0.120660E-01 Root 2 ||q_k,M|| 0.588217E-01 Iteration 48 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.198414E+00 Eigenvalue 2 : 0.198414E+00 + 0.467661E+00 i Root 1 ||q_k,M|| 0.588277E-01 Root 2 ||q_k,M|| 0.120508E-01 Iteration 49 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.198450E+00 + 0.620207E+00 i Eigenvalue 2 : 0.198450E+00 - 0.476874E-02 i Root 1 ||q_k,M|| 0.120312E-01 Root 2 ||q_k,M|| 0.587535E-01 Iteration 50 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.198035E+00 Eigenvalue 2 : 0.198035E+00 + 0.259077E-01 i Root 1 ||q_k,M|| 0.584736E-01 Root 2 ||q_k,M|| 0.118857E-01 Iteration 51 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.197584E+00 - 0.111465E+00 i Eigenvalue 2 : 0.197584E+00 + 0.111465E+00 i Root 1 ||q_k,M|| 0.115426E-01 Root 2 ||q_k,M|| 0.576057E-01 Iteration 52 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.197085E+00 + 0.417300E+00 i Eigenvalue 2 : 0.197085E+00 - 0.417300E+00 i Root 1 ||q_k,M|| 0.112637E-01 Root 2 ||q_k,M|| 0.569595E-01 Iteration 53 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.195091E+00 - 0.347327E+00 i Eigenvalue 2 : 0.195091E+00 + 0.273201E+00 i Root 1 ||q_k,M|| 0.103917E-01 Root 2 ||q_k,M|| 0.549129E-01 Iteration 54 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.192682E+00 - 0.481432E-01 i Eigenvalue 2 : 0.192682E+00 + 0.481432E-01 i Root 1 ||q_k,M|| 0.521298E-01 Root 2 ||q_k,M|| 0.930746E-02 Iteration 55 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.192816E+00 + 0.324716E-01 i Eigenvalue 2 : 0.192816E+00 - 0.377094E+00 i Root 1 ||q_k,M|| 0.937491E-02 Root 2 ||q_k,M|| 0.522962E-01 Iteration 56 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.191863E+00 - 0.461975E-01 i Eigenvalue 2 : 0.191863E+00 + 0.103634E+00 i Root 1 ||q_k,M|| 0.507628E-01 Root 2 ||q_k,M|| 0.884867E-02 Iteration 57 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.192059E+00 + 0.872961E-01 i Eigenvalue 2 : 0.192059E+00 Root 1 ||q_k,M|| 0.894473E-02 Root 2 ||q_k,M|| 0.510004E-01 Iteration 58 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.192153E+00 Eigenvalue 2 : 0.192153E+00 - 0.205228E+00 i Root 1 ||q_k,M|| 0.896000E-02 Root 2 ||q_k,M|| 0.510975E-01 Iteration 59 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.191745E+00 - 0.645967E+00 i Eigenvalue 2 : 0.191745E+00 + 0.645967E+00 i Root 1 ||q_k,M|| 0.884226E-02 Root 2 ||q_k,M|| 0.508018E-01 Iteration 60 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.191686E+00 Eigenvalue 2 : 0.191686E+00 Root 1 ||q_k,M|| 0.883252E-02 Root 2 ||q_k,M|| 0.507805E-01 Iteration 61 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.191770E+00 - 0.274318E+00 i Eigenvalue 2 : 0.191770E+00 Root 1 ||q_k,M|| 0.886136E-02 Root 2 ||q_k,M|| 0.508662E-01 Iteration 62 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.191667E+00 Eigenvalue 2 : 0.191667E+00 + 0.633050E+00 i Root 1 ||q_k,M|| 0.882625E-02 Root 2 ||q_k,M|| 0.508027E-01 Iteration 63 Number of OMP threads, procs in use: 1 1 Eigenvalue 1 : 0.191542E+00 + 0.219570E+00 i Eigenvalue 2 : 0.191542E+00 - 0.219570E+00 i Root 1 ||q_k,M|| 0.507089E-01 Root 2 ||q_k,M|| 0.878795E-02 Reached maximum subspace size, stopping. Final size of reduced subspace : 128 ( 1 au = 27.2113834378 eV / 219474.631280634 cm-1) Energy eigenvalues in atomic units Level Rel eigenvalue Abs eigenvalue Total Energy Degeneracy 0 0.0000000000 0.000000000000 -43133.407910062509 ( 1 * ) 1 0.1915424756 0.191542475550 -43133.216367586960 ( 2 * ) Total average: -43133.2802150788 Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) 0g| 2g| -2g| 4g| -4g| 6g| -6g| 8g| 0 0.000000000 0.000000 1| 0| 0| 0| 0| 0| 0| 0| 1 5.212135747 42038.714196 0| 0| 0| 0| 0| 0| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) -8g| 10g|-10g| 12g|-12g| 14g|-14g| 16g| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 5.212135747 42038.714196 0| 0| 0| 0| 0| 0| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) 0u| 2u| -2u| 4u| -4u| 6u| -6u| 8u| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 5.212135747 42038.714196 0| 0| 0| 0| 0| 2| 0| 0| Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) -8u| 10u|-10u| 12u|-12u| 14u|-14u| 16u| 0 0.000000000 0.000000 0| 0| 0| 0| 0| 0| 0| 0| 1 5.212135747 42038.714196 0| 0| 0| 0| 0| 0| 0| 0| Analysis of EOM eigenvectors First line : State Energy, Eigenvalue other lines : Largest R1 and R2 Vectors (above a threshold of .1E+00) Irrep 6u State 1 -43133.21636759 0.19154248 -0.12848 1u # 4 ( -0.184), 1g # 4 ( -0.153) -> -3u # 4 ( 0.519), -1u # 5 ( 0.219) 0.10560 3u # 3 ( -0.125), 1g # 4 ( -0.153) -> -3g # 3 ( 0.067), 1g # 7 ( 0.423) 0.18765 3u # 3 ( -0.125), 1g # 4 ( -0.153) -> -1g # 6 ( 0.381), -1g # 5 ( 0.059) -0.13212 1u # 3 ( -0.358), 5g # 1 ( -0.829) -> -1u # 5 ( 0.219), 1u # 5 ( 0.219) Irrep 6u State 2 -43133.21636759 0.19154248 0.16129 -3u # 3 ( -0.123), 3u # 3 ( -0.125) -> -3u # 4 ( 0.519), -3g # 3 ( 0.067) -0.11227 3u # 3 ( -0.125), -1u # 4 ( -0.153) -> -3u # 4 ( 0.519), -1g # 5 ( 0.059) 0.12586 3u # 3 ( -0.125), -1u # 4 ( -0.153) -> -1u # 5 ( 0.219), -3g # 3 ( 0.067) -0.10075 3u # 3 ( -0.125), 1u # 3 ( -0.358) -> -1u # 5 ( 0.219), -1g # 5 ( 0.059) -0.12599 3u # 3 ( -0.125), -1g # 4 ( -0.139) -> -3g # 3 ( 0.067), -1g # 6 ( 0.381) Final results for RHS EOM-EE Analysis of all EOM roots not implemented yet ! -------------------------------------------------------------------------------- Today is : 16 Apr 21 The time is : 23:23:40 Status of the calculations Integral sort # 1 : Completed, restartable Integral sort # 2 : Completed, restartable Fock matrix build : Completed, restartable MP2 energy calculation : Completed, restartable CCSD energy calculation : Completed, restartable CCSD(T) energy calculation : Started, restartable CCSD(T) energy calculation : Never asked for Overview of calculated energies @ SCF energy : -43132.290141497956938 @ MP2 correlation energy : -0.671925996845836 @ CCSD correlation energy : -1.117768564554876 @ 4th order triples correction : -0.261341348243367 @ 5th order triples (T) correction : 0.109365789458139 @ 5th order triples -T correction : 0.006259203143271 @ Total MP2 energy : -43132.962067494801886 @ Total CCSD energy : -43133.407910062509472 @ Total CCSD+T energy : -43133.669251410756260 @ Total CCSD(T) energy : -43133.559885621296417 @ Total CCSD-T energy : -43133.662992207609932 -------------------------------------------------------------------------------- ------ Timing report (in CPU seconds) of module RELCCSD Time in Sorting of integrals 2.247 seconds Time in CCSD equations 142.755 seconds Time in - T1 equations 27.549 seconds Time in --- T1EQNS T*[HOV - F]*T 0.035 seconds Time in --- T1EQNS HOV*T2(A,C,I,K 1.487 seconds Time in --- T1EQNS HV*T / T*HO 0.023 seconds Time in --- T1EQNS VOOO*TAU 6.139 seconds Time in --- T1EQNS VOVV contribution 1.992 seconds Time in --- T1EQNS VOVO * T(C,K) 0.785 seconds Time in -- GOINTM 0.677 seconds Time in -- GVINTM 1.435 seconds Time in -- AINTM 4.439 seconds Time in -- HINTM 18.699 seconds Time in --- HINTM: VOVV*T 2.547 seconds Time in --- HINTM: VVOO contribution 7.061 seconds Time in -- T2 EQNS 69.848 seconds Time in --- T2EQNS: TAU*AINTM contract 0.709 seconds Time in --- T2EQNS: VOVV*T1 2.318 seconds Time in --- T2EQNS: HINTM*T2 7.163 seconds Time in -- BINTM 36.139 seconds Time in - adding partial T1/T2 amplitu 0.011 seconds Time in - DIIS extrapolation 16.455 seconds Time in - synchronizing T1 & T2 amplit 0.010 seconds Time in CCSD(T) evaluation 405.389 seconds Time in -- T3CORR: Integral resorting 0.027 seconds Time in -- T3CORR: VOVV contraction 391.983 seconds Time in -- T3CORR: energy calculation 12.933 seconds ------ End of timing report ------ Timing of main modules : Wallclock (s) CPU on master (s) Before CC driver : 927991.08 144785.84 Initialization : 0.07 0.05 Integral sorting : 2.34 2.25 Energy calculation : 29.01 548.22 First order properties : 0.00 0.00 Second order properties : 0.00 0.00 Fock space energies : 0.00 0.00 EOMCC energies : 0.00 3877.59 Untimed parts : 323.40 0.00 Total time in CC driver : 355. 4428.10 Statistics for the word-addressable I/O Number of write calls 9545. Number of read calls 25701. Megabytes written 337.656 Megabytes read 33794.187 Seconds spent in reads 2.495 Seconds spent in writes 11.045 average I/O speed for write (Mb/s) 135.333 average I/O speed for read (Mb/s) 3059.682 CPU time (seconds) used in RELCCSD: 4428.1020 CPU time (seconds) used before RELCCSD: 144785.8368 CPU time (seconds) used in total sofar: 149213.9388 --- Normal end of RELCCSD Run --- ################################################################################ ***************************************************** ********** E N D of D I R A C output ********** ***************************************************** Date and time (Linux) : Fri Apr 16 23:23:40 2021 Host name : bnode0304.rc.int.colorado.edu >>>> Node 0, utime: 147310, stime: 1903, minflt: 4080808, majflt: 62, nvcsw: 69378980, nivcsw: 870096, maxrss: 1709996 >>>> Total WALL time used in DIRAC: 3h6s Dynamical Memory Usage Summary for Master Mean allocation size (Mb) : 17.62 Largest 10 allocations 488.28 Mb at subroutine __allocator_track_if_MOD_allocator_registe for WORK in PAMTRA 488.28 Mb at subroutine __allocator_track_if_MOD_allocator_registe for WORK in PSISCF 488.28 Mb at subroutine __allocator_track_if_MOD_allocator_registe for WORK in PAMSET - 2 488.28 Mb at subroutine __allocator_track_if_MOD_allocator_registe for WORK in GMOTRA 488.28 Mb at subroutine __allocator_track_if_MOD_allocator_registe for WORK in PAMSET - 1 488.28 Mb at subroutine __allocator_track_if_MOD_allocator_registe for test allocation of work array in DIRAC mai 31.08 Mb at subroutine __allocator_track_if_MOD_allocator_registe for vta 31.08 Mb at subroutine __allocator_track_if_MOD_allocator_registe for vt 31.08 Mb at subroutine __allocator_track_if_MOD_allocator_registe for vta 31.08 Mb at subroutine __allocator_track_if_MOD_allocator_registe for vt Peak memory usage: 508.30 MB Peak memory usage: 0.496 GB reached at subroutine : __allocator_track_if_MOD_allocator_registe for variable : buf in butobs MEMGET high-water mark: 0.00 MB ***************************************************** DIRAC pam run in /projects/xuwa0145/projects/Bi2/dirac/2.60