************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. 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 provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:37:58 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.37167768 Isotope 1 6 : 0.00000000 0.00000000 -1.82832232 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8283223221 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3716776779 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 19.660124 0.000000 1.000000 0.000000 IC 19.660124 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 25705.79 MHz ( 0.857453 cm-1) @ Nuclear repulsion energy : 15.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00348749 0.00886432 0.02956818 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.681556 -11.339278 -1.364752 -0.801429 -0.534389 -0.283495 Huckel EWMO eigenvalues for symmetry : 2 -0.645071 -0.378029 Huckel EWMO eigenvalues for symmetry : 3 -0.645071 -0.378029 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:37:58 2019 Host name : nazare079.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -112.178545208 2.02D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.994719 @ MULPOP C 0.99; O -0.99; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.003105303 2.91D+00 1.75D-01 5 1 1 0 Virial theorem: -V/T = 2.025295 @ MULPOP C -0.63; O 0.63; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.413419285 5.71D-01 -4.10D-01 5 1 1 0 Virial theorem: -V/T = 2.013407 @ MULPOP C 0.17; O -0.17; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.436305953 9.74D-02 -2.29D-02 5 1 1 0 Virial theorem: -V/T = 2.009509 @ MULPOP C 0.43; O -0.43; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.439341569 8.09D-02 -3.04D-03 5 1 1 0 Virial theorem: -V/T = 2.009342 @ MULPOP C 0.45; O -0.45; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.443342548 3.43D-02 -4.00D-03 5 1 1 0 Virial theorem: -V/T = 2.009132 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 7 -112.443830762 5.45D-03 -4.88D-04 5 1 1 0 Virial theorem: -V/T = 2.008727 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 8 -112.443847235 2.37D-03 -1.65D-05 5 1 1 0 Virial theorem: -V/T = 2.008658 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 9 -112.443847746 5.45D-04 -5.12D-07 5 1 1 0 Virial theorem: -V/T = 2.008654 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 10 -112.443847778 4.86D-05 -3.19D-08 5 1 1 0 Virial theorem: -V/T = 2.008651 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 11 -112.443847778 3.02D-05 -1.97D-10 5 1 1 0 Virial theorem: -V/T = 2.008651 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 12 -112.443847779 3.99D-06 -1.24D-10 5 1 1 0 Virial theorem: -V/T = 2.008651 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 13 -112.443847779 5.46D-07 -1.31D-12 5 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -112.443847778544 5.46D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.63103182 -11.52740126 -1.24135503 -0.80317518 -0.49747206 0.19488559 0.58557562 0.62500239 1.22717836 1.30831628 1.57802010 1.85952725 2.46501982 2.97415979 3.42888724 5.81508792 2 B1 -0.47342284 -0.00526653 0.64526312 1.18676569 1.42939657 3.05563272 3 B2 -0.47342284 -0.00526653 0.64526312 1.18676569 1.42939657 3.05563272 4 A2 1.30831628 2.97415979 E(LUMO) : -0.00526653 au (symmetry 2) - E(HOMO) : -0.47342284 au (symmetry 3) ------------------------------------------ gap : 0.46815632 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.034 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.443847778544 @ Nuclear repulsion: 15.000000000000 @ Electronic energy: -127.443847778544 @ Final gradient norm: 0.000000546013 Date and time (Linux) : Wed Oct 9 14:37:58 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s -0.0001 0.9997 -0.0007 -0.0245 0.0010 -0.0116 -0.4437 2 C :s -0.0001 -0.0006 0.2461 -1.0374 0.2040 -0.3840 -1.8918 3 C :s 0.0011 0.0027 -0.0543 0.1445 0.0921 -0.1909 2.5516 4 C :pz 0.0003 0.0018 0.1300 0.0536 -0.7417 -0.6439 1.0042 5 C :pz 0.0006 -0.0013 -0.0335 0.0142 0.0852 -0.4420 -1.1984 6 C :dxx -0.0001 -0.0009 -0.0037 -0.0000 0.0023 -0.0134 -0.1237 7 C :dyy -0.0001 -0.0009 -0.0037 -0.0000 0.0023 -0.0134 -0.1237 8 C :dzz 0.0001 -0.0004 0.0126 -0.0078 -0.0286 0.0198 -0.1580 9 O :s 1.0003 0.0000 -0.0047 0.0030 0.0006 -0.0186 -0.0372 10 O :s 0.0020 0.0003 0.9114 0.3258 0.1656 0.2096 -0.1699 11 O :s -0.0008 -0.0001 -0.0000 0.0432 0.0830 0.4195 0.2834 12 O :pz -0.0015 -0.0004 -0.0488 0.2389 0.5766 -0.6526 0.1510 13 O :pz 0.0017 0.0004 -0.0019 -0.0083 0.0246 -0.3332 -0.0933 14 O :dxx -0.0005 0.0000 -0.0028 0.0010 0.0014 -0.0065 -0.0136 15 O :dyy -0.0005 0.0000 -0.0028 0.0010 0.0014 -0.0065 -0.0136 16 O :dzz -0.0007 -0.0001 0.0025 -0.0094 -0.0142 -0.0095 -0.0075 Orbital 8 9 10 11 12 13 14 1 C :s -0.4671 -0.0419 0.0000 -0.0587 -0.2629 -0.1612 0.0000 2 C :s -1.9292 -0.1631 0.0000 -0.1455 -1.0866 -2.5080 0.0000 3 C :s 2.8703 -0.0068 -0.0000 0.1724 1.9431 -0.3976 -0.0000 4 C :pz -1.0125 -0.2460 0.0000 -0.3584 0.1502 -0.0519 0.0000 5 C :pz 1.6900 0.0544 -0.0000 0.2414 1.0295 -0.2231 -0.0000 6 C :dxx -0.1105 0.0969 -0.4996 -0.2688 -0.1867 0.7878 0.0210 7 C :dyy -0.1105 0.0969 0.4996 -0.2688 -0.1867 0.7878 -0.0210 8 C :dzz -0.1278 -0.2668 0.0000 0.3328 0.5225 0.6432 -0.0000 9 O :s 0.0289 0.2537 0.0000 -0.2219 0.6337 -0.1449 0.0000 10 O :s -0.0449 1.2069 0.0000 -1.0339 2.3934 -0.6411 0.0000 11 O :s -0.7377 -1.3665 -0.0000 1.1681 -4.1850 1.0060 -0.0000 12 O :pz -0.2587 1.0056 -0.0000 0.9928 -0.2551 0.1800 -0.0000 13 O :pz 0.5089 -1.4755 0.0000 -1.0661 1.2661 -0.2879 0.0000 14 O :dxx 0.0202 0.0812 -0.0127 -0.0490 0.0860 -0.0520 -0.4999 15 O :dyy 0.0202 0.0812 0.0127 -0.0490 0.0860 -0.0520 0.4999 16 O :dzz -0.0250 0.0444 0.0000 -0.0475 0.2660 0.0747 0.0000 Orbital 15 1 C :s 0.1143 2 C :s 0.8584 3 C :s -0.5558 4 C :pz -0.3572 5 C :pz -0.2773 6 C :dxx -0.0834 7 C :dyy -0.0834 8 C :dzz -0.5358 9 O :s -0.2437 10 O :s -0.9334 11 O :s 1.5341 12 O :pz 0.1351 13 O :pz -0.7116 14 O :dxx -0.3081 15 O :dyy -0.3081 16 O :dzz 0.5813 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.2763 -0.7962 -1.5531 0.0091 -0.1078 -0.0060 2 C :px -0.0374 -0.2053 1.7888 -0.1697 0.2925 0.1129 3 C :dxz -0.0330 0.0099 -0.0335 0.5181 0.8620 0.2419 4 O :px -0.8521 0.3854 -0.0848 -1.1745 0.7850 0.0831 5 O :px -0.0582 0.0909 -0.0680 1.3356 -1.1790 -0.1588 6 O :dxz 0.0155 0.0066 0.0066 -0.0370 -0.1125 1.0025 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.2763 -0.7962 -1.5531 0.0091 -0.1078 -0.0060 2 C :py -0.0374 -0.2053 1.7888 -0.1697 0.2925 0.1129 3 C :dyz -0.0330 0.0099 -0.0335 0.5181 0.8620 0.2419 4 O :py -0.8521 0.3854 -0.0848 -1.1745 0.7850 0.0831 5 O :py -0.0582 0.0909 -0.0680 1.3356 -1.1790 -0.1588 6 O :dyz 0.0155 0.0066 0.0066 -0.0370 -0.1125 1.0025 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9993 -0.0420 2 O :dxy -0.0254 0.9998 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 14:37:58 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -112.8151423828341393 Iter. 1: Coupled cluster CC2 energy : -112.8051595330937431 Iter. 2: Coupled cluster CC2 energy : -112.8549994896029176 Iter. 3: Coupled cluster CC2 energy : -112.9449716644577251 Iter. 4: Coupled cluster CC2 energy : -112.9465800626284562 Iter. 5: Coupled cluster CC2 energy : -112.9399528971836020 Iter. 6: Coupled cluster CC2 energy : -112.9453381552039275 Iter. 7: Coupled cluster CC2 energy : -112.9443451760824217 Iter. 8: Coupled cluster CC2 energy : -112.9451144613900624 Iter. 9: Coupled cluster CC2 energy : -112.9449845907382723 Iter. 10: Coupled cluster CC2 energy : -112.9449042379355745 Iter. 11: Coupled cluster CC2 energy : -112.9448916283234183 Iter. 12: Coupled cluster CC2 energy : -112.9448063315484490 Iter. 13: Coupled cluster CC2 energy : -112.9448033694594073 Iter. 14: Coupled cluster CC2 energy : -112.9447994685512668 Iter. 15: Coupled cluster CC2 energy : -112.9447985198005711 Iter. 16: Coupled cluster CC2 energy : -112.9447982647877637 Iter. 17: Coupled cluster CC2 energy : -112.9447982924074267 Iter. 18: Coupled cluster CC2 energy : -112.9447982845674261 CC2 energy converged to within 0.10D-07 is -112.944798284567 Final 2-norm of the CC vector function: 2.89255512D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4438477785 Total MP2 energy: -112.8151423828 Total CC2 energy: -112.9447982846 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2098508717 5.7103326954 2 0.2112960700 5.7496585424 3 0.4493034048 12.2261675745 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.734947412911836 @@ 1 2 -112.733502214583382 @@ 1 3 -112.495494879779216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6804 % Double Excitation Contribution : 18.3196 % ||T1||/||T2|| : 2.1115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.218314 | | 2 2 | 1 1 | 56 | | 0.610749 | | 3 3 | 1 1 | 61 | | 0.610749 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.164105 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.275378 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.164105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.180754 Printed all double excitations greater than 0.085603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4711 % Double Excitation Contribution : 10.5289 % ||T1||/||T2|| : 2.9151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.663145 | | 3 3 | 1 1 | 61 | | 0.663145 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.073697 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.073697 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.169903 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.074751 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.169903 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.074751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.189178 Printed all double excitations greater than 0.064897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3523 % Double Excitation Contribution : 12.6477 % ||T1||/||T2|| : 2.6280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.336367 | | 1 1 | 1 5 | 45 | | 0.822384 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.127124 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.158461 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.158461 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.073202 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.123109 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.073202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.186925 Printed all double excitations greater than 0.071127 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1414629147 3.8494017238 2 0.1722988921 4.6884913505 3 0.3155626786 8.5868972892 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.803335369850672 @@ 1 2 -112.772499392517147 @@ 1 3 -112.629235605987517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2829 % Double Excitation Contribution (+/-): 2.0335 % / 0.6836 % ||T1||/||T2|| : 5.9836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.688417 | | 3 3 | 1 1 | 61 | | 0.688417 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.034649 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.034649 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.117769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6427 % Double Excitation Contribution (+/-): 0.4705 % / 2.8867 % ||T1||/||T2|| : 5.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.689160 | | 3 3 | 1 1 | 61 | | -0.689160 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.137650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.036646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6958 % Double Excitation Contribution (+/-): 0.8094 % / 1.4948 % ||T1||/||T2|| : 6.5114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.204259 | | 1 1 | 1 5 | 45 | | 0.947666 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | -0.050209 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.063115 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | -0.050209 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.063115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197682 Printed all double excitations greater than 0.030359 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2244033536 6.1063258725 2 0.3766547362 10.2492967409 3 0.4434325769 12.0664142202 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.720394930980476 @@ 2 2 -112.568143548378998 @@ 2 3 -112.501365707704991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2989 % Double Excitation Contribution : 9.7011 % ||T1||/||T2|| : 3.0509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.939259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.148654 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.125450 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.093253 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.095472 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.084489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.190051 Printed all double excitations greater than 0.062293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8855 % Double Excitation Contribution : 8.1145 % ||T1||/||T2|| : 3.3651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.947069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.161722 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.129656 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.071069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191714 Printed all double excitations greater than 0.056972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4214 % Double Excitation Contribution : 23.5786 % ||T1||/||T2|| : 1.8003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.269740 | | 2 1 | 1 4 | 16 | | 0.810718 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 5 2 | 22 19 | 706 | -0.102882 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.141377 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.102329 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.131175 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.271374 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.229227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.174839 Printed all double excitations greater than 0.097116 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1817910453 4.9467859806 2 0.3293648410 8.9624732350 3 0.3539975901 9.6327644332 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.763007239230859 @@ 2 2 -112.615433443521525 @@ 2 3 -112.590800694484017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5552 % Double Excitation Contribution (+/-): 0.7098 % / 1.7350 % ||T1||/||T2|| : 6.3169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.238680 | | 2 1 | 1 5 | 21 | | 0.947096 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049016 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.050081 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.065417 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.033125 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.035001 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.033411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2056 % Double Excitation Contribution (+/-): 0.6406 % / 2.1538 % ||T1||/||T2|| : 5.8979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.870105 | | 2 1 | 1 4 | 16 | | 0.436515 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.072259 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.048870 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.055356 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.045481 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.036543 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.046969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5136 % Double Excitation Contribution (+/-): 0.8516 % / 2.6349 % ||T1||/||T2|| : 5.2614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.798674 | | 2 1 | 1 4 | 16 | | -0.531658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.047994 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.054057 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.044411 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.051416 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.050598 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.056981 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.071393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196483 Printed all double excitations greater than 0.037344 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2244033536 6.1063258725 2 0.3766547362 10.2492967409 3 0.4434325769 12.0664142202 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.720394930980476 @@ 3 2 -112.568143548378998 @@ 3 3 -112.501365707704991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2989 % Double Excitation Contribution : 9.7011 % ||T1||/||T2|| : 3.0509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.939259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.125450 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.148654 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.084489 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.093253 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.095472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.190051 Printed all double excitations greater than 0.062293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8855 % Double Excitation Contribution : 8.1145 % ||T1||/||T2|| : 3.3651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.947069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.071069 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.129656 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.161722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191714 Printed all double excitations greater than 0.056972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4214 % Double Excitation Contribution : 23.5786 % ||T1||/||T2|| : 1.8003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.269740 | | 3 1 | 1 4 | 16 | | 0.810718 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.102329 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.141377 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.131175 | | 4 1 2 1 | 2 8 1 2 | 27 19 | 711 | -0.102882 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.229227 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.271374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.174839 Printed all double excitations greater than 0.097116 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1817910453 4.9467859806 2 0.3293648410 8.9624732350 3 0.3539975901 9.6327644332 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.763007239230859 @@ 3 2 -112.615433443521525 @@ 3 3 -112.590800694484017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5552 % Double Excitation Contribution (+/-): 0.7098 % / 1.7350 % ||T1||/||T2|| : 6.3169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.238680 | | 3 1 | 1 5 | 21 | | 0.947096 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.065417 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049016 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.033125 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.035001 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.033411 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.050081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2056 % Double Excitation Contribution (+/-): 0.6406 % / 2.1538 % ||T1||/||T2|| : 5.8979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.870105 | | 3 1 | 1 4 | 16 | | 0.436515 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.055356 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.046969 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.045481 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.072259 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.036543 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.048870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5136 % Double Excitation Contribution (+/-): 0.8516 % / 2.6349 % ||T1||/||T2|| : 5.2614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.798674 | | 3 1 | 1 4 | 16 | | -0.531658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.047994 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.051416 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.071393 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.050598 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.054057 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.056981 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.044411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196483 Printed all double excitations greater than 0.037344 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1973178471 5.3692917501 2 0.2112972551 5.7496907898 3 0.7350938486 20.0029211453 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.747480437422979 @@ 4 2 -112.733501029514130 @@ 4 3 -112.209704435943976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9639 % Double Excitation Contribution : 13.0361 % ||T1||/||T2|| : 2.5828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.653886 | | 3 2 | 1 1 | 11 | | -0.653821 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.149838 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.149844 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.149855 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.149856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.186509 Printed all double excitations greater than 0.072211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1330 % Double Excitation Contribution : 15.8670 % ||T1||/||T2|| : 2.3027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.642987 | | 3 2 | 1 1 | 11 | | 0.643129 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.170987 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.158564 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.158522 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.170956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.183448 Printed all double excitations greater than 0.079667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6912 % Double Excitation Contribution : 23.3088 % ||T1||/||T2|| : 1.8139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | -0.594182 | | 3 2 | 2 1 | 12 | | -0.594102 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.099226 | | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.195061 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.099224 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.194951 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.194975 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.195087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.175147 Printed all double excitations greater than 0.096558 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1723044065 4.6886414068 2 0.1936852125 5.2704427337 3 0.7370799911 20.0569668305 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.772493878050128 @@ 4 2 -112.751113072047289 @@ 4 3 -112.207718293496896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6428 % Double Excitation Contribution (+/-): 0.4705 % / 2.8867 % ||T1||/||T2|| : 5.3654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.689105 | | 3 2 | 1 1 | 11 | | 0.689212 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.072092 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.065572 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.065559 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.072082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.036645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7174 % Double Excitation Contribution (+/-): 0.5096 % / 3.7730 % ||T1||/||T2|| : 4.7276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.686043 | | 3 2 | 1 1 | 11 | | -0.685960 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.084678 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.071535 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.071538 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.084689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195671 Printed all double excitations greater than 0.041389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4846 % Double Excitation Contribution (+/-): 1.8817 % / 6.6337 % ||T1||/||T2|| : 3.2777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | -0.653201 | | 3 2 | 2 1 | 12 | | -0.652115 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.063419 | | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | -0.074479 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.102265 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.063577 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.102268 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | 0.074605 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.102446 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.102433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.191295 Printed all double excitations greater than 0.058362 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.9447982845674261 Iter. 1: Coupled cluster CCSD energy : -112.6812057359434789 Iter. 2: Coupled cluster CCSD energy : -112.8020228630837067 Iter. 3: Coupled cluster CCSD energy : -112.8289362659331942 Iter. 4: Coupled cluster CCSD energy : -112.8257065712134875 Iter. 5: Coupled cluster CCSD energy : -112.8200335658252271 Iter. 6: Coupled cluster CCSD energy : -112.8183839894761888 Iter. 7: Coupled cluster CCSD energy : -112.8176554464332639 Iter. 8: Coupled cluster CCSD energy : -112.8174895861823188 Iter. 9: Coupled cluster CCSD energy : -112.8174379689545503 Iter. 10: Coupled cluster CCSD energy : -112.8174660132521012 Iter. 11: Coupled cluster CCSD energy : -112.8174489716001148 Iter. 12: Coupled cluster CCSD energy : -112.8174442771827017 Iter. 13: Coupled cluster CCSD energy : -112.8174441052426431 Iter. 14: Coupled cluster CCSD energy : -112.8174443495962436 Iter. 15: Coupled cluster CCSD energy : -112.8174446504642816 Iter. 16: Coupled cluster CCSD energy : -112.8174448881865857 Iter. 17: Coupled cluster CCSD energy : -112.8174448588566747 Iter. 18: Coupled cluster CCSD energy : -112.8174448968308639 Iter. 19: Coupled cluster CCSD energy : -112.8174448958486238 CCSD energy converged to within 0.10D-07 is -112.817444895849 Final 2-norm of the CC vector function: 1.30294645D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4438477785 Total RSTAR energy: -112.9447982846 Total CCSD energy: -112.8174448958 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1055871339 2.8731720681 2 0.2069771476 5.6321346863 3 0.4774384496 12.9917610894 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.711857761951023 @@ 1 2 -112.610467748239685 @@ 1 3 -112.340006446223583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1046 % Double Excitation Contribution : 9.8954 % ||T1||/||T2|| : 3.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.666637 | | 3 3 | 1 1 | 61 | | 0.666637 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.075268 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.075268 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.169318 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.169318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.189847 Printed all double excitations greater than 0.062914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8082 % Double Excitation Contribution : 10.1918 % ||T1||/||T2|| : 2.9685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.449194 | | 2 2 | 1 1 | 56 | | 0.580871 | | 3 3 | 1 1 | 61 | | 0.580871 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.142729 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.147414 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.142729 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.092106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.189534 Printed all double excitations greater than 0.063849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9180 % Double Excitation Contribution : 98.0820 % ||T1||/||T2|| : 0.1398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.098238 | | 1 1 | 1 5 | 45 | | 0.045201 | | 1 1 | 2 5 | 46 | | 0.062196 | | 1 1 | 6 5 | 50 | | 0.034405 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | -0.290369 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.593612 | | 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.290369 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.593612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.027698 Printed all double excitations greater than 0.198073 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0563183098 1.5324991660 2 0.0834216156 2.2700176326 3 0.2557497380 6.9593043836 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.761126586051191 @@ 1 2 -112.734023280281491 @@ 1 3 -112.561695157799974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0255 % Double Excitation Contribution (+/-): 1.0746 % / 0.9000 % ||T1||/||T2|| : 7.0459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.690888 | | 3 3 | 1 1 | 61 | | 0.690888 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.039560 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.043180 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.039560 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.043180 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.076189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.2700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3822 % Double Excitation Contribution (+/-): 0.2944 % / 2.3234 % ||T1||/||T2|| : 6.0991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.692871 | | 3 3 | 1 1 | 61 | | -0.692871 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.046539 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.046539 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.113139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197365 Printed all double excitations greater than 0.032359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5871 % Double Excitation Contribution (+/-): 0.2707 % / 1.1423 % ||T1||/||T2|| : 8.3532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.968441 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | -0.026997 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.039794 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027124 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | -0.026997 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.039794 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023773 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1527476152 4.1564740455 2 0.2742585680 7.4629552677 3 0.3866737492 10.5219279540 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.664697280605509 @@ 2 2 -112.543186327812592 @@ 2 3 -112.430771146627720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1835 % Double Excitation Contribution : 8.8165 % ||T1||/||T2|| : 3.2160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.944982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.060525 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.073953 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.090995 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.169457 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.093680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190980 Printed all double excitations greater than 0.059385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5559 % Double Excitation Contribution : 10.4441 % ||T1||/||T2|| : 2.9283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.933511 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.211056 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.114552 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.095816 | | 4 3 1 1 | 2 1 4 5 | 8 21 | 2878 | -0.067744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.189268 Printed all double excitations greater than 0.064635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.6237 % Double Excitation Contribution : 60.3763 % ||T1||/||T2|| : 0.8101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.605397 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.326718 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.442926 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.168775 | | 4 1 1 3 | 2 3 3 1 | 6 30 | 3056 | 0.255501 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.344180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.125895 Printed all double excitations greater than 0.155404 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1110962646 3.0230831390 2 0.2325771343 6.3287457611 3 0.2986785645 8.1274571740 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.706348631298013 @@ 2 2 -112.584867761504142 @@ 2 3 -112.518766331343514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1716 % Double Excitation Contribution (+/-): 0.2616 % / 1.5669 % ||T1||/||T2|| : 7.3275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.966313 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035131 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.028959 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.065858 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.041778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5575 % Double Excitation Contribution (+/-): 0.2072 % / 2.2353 % ||T1||/||T2|| : 6.3199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.963959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.099859 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.031955 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.065160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3381 % Double Excitation Contribution (+/-): 0.6788 % / 9.9831 % ||T1||/||T2|| : 2.8947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.902887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.090661 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.068282 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.103614 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.116974 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.153975 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.160866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.189038 Printed all double excitations greater than 0.065305 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1527476152 4.1564740455 2 0.2742585680 7.4629552677 3 0.3866737492 10.5219279540 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.664697280605509 @@ 3 2 -112.543186327812606 @@ 3 3 -112.430771146627720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1835 % Double Excitation Contribution : 8.8165 % ||T1||/||T2|| : 3.2160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.944982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.060525 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.073953 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.093680 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.090995 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.169457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190980 Printed all double excitations greater than 0.059385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5559 % Double Excitation Contribution : 10.4441 % ||T1||/||T2|| : 2.9283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.933511 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.095816 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.114552 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.211056 | | 2 1 3 2 | 1 5 1 1 | 16 30 | 3066 | -0.067744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.189268 Printed all double excitations greater than 0.064635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.6237 % Double Excitation Contribution : 60.3763 % ||T1||/||T2|| : 0.8101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.605397 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.326718 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.168775 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.442926 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.344180 | | 2 2 3 1 | 1 5 1 4 | 16 20 | 2866 | 0.255501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.125895 Printed all double excitations greater than 0.155404 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1110962646 3.0230831390 2 0.2325771343 6.3287457611 3 0.2986785645 8.1274571740 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.706348631298013 @@ 3 2 -112.584867761504157 @@ 3 3 -112.518766331343514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1716 % Double Excitation Contribution (+/-): 0.2616 % / 1.5669 % ||T1||/||T2|| : 7.3275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.966313 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035131 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.028959 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.041778 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.065858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5575 % Double Excitation Contribution (+/-): 0.2072 % / 2.2353 % ||T1||/||T2|| : 6.3199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.963959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.065160 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.099859 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.031955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3381 % Double Excitation Contribution (+/-): 0.6788 % / 9.9831 % ||T1||/||T2|| : 2.8947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.902887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.068282 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.090661 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.103614 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.116974 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.160866 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.153975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.189038 Printed all double excitations greater than 0.065305 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1028310813 2.7981760626 2 0.1055839862 2.8730864161 3 0.4538251756 12.3492112183 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.714613814524597 @@ 4 2 -112.711860909605718 @@ 4 3 -112.363619720214871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3535 % Double Excitation Contribution : 11.6465 % ||T1||/||T2|| : 2.7543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.660161 | | 3 2 | 1 1 | 11 | | -0.660161 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.141433 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.078609 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.141433 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.141433 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.078609 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.141433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.187993 Printed all double excitations greater than 0.068254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9884 % Double Excitation Contribution : 15.0116 % ||T1||/||T2|| : 2.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.647436 | | 3 2 | 1 1 | 11 | | 0.647436 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.171198 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.157666 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.157666 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.171198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.184378 Printed all double excitations greater than 0.077490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4073 % Double Excitation Contribution : 99.5927 % ||T1||/||T2|| : 0.0639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.062408 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.235099 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.235099 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.895740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.012764 Printed all double excitations greater than 0.199592 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0834238345 2.2700780136 2 0.0964334338 2.6240872176 3 0.4082294945 11.1084896212 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.734021061321044 @@ 4 2 -112.721011462056765 @@ 4 3 -112.409215401327714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3822 % Double Excitation Contribution (+/-): 0.2944 % / 2.3234 % ||T1||/||T2|| : 6.0992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.692841 | | 3 2 | 1 1 | 11 | | 0.692902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.063078 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.046543 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.050072 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.050066 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.046537 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.063071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197365 Printed all double excitations greater than 0.032359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5246 % Double Excitation Contribution (+/-): 0.2569 % / 3.2185 % ||T1||/||T2|| : 5.2701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.690109 | | 3 2 | 1 1 | 11 | | -0.690091 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.079855 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.044387 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.059238 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.059240 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.044392 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.079859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196494 Printed all double excitations greater than 0.037285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0086 % Double Excitation Contribution (+/-): 6.0633 % / 93.9281 % ||T1||/||T2|| : 0.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.005153 | | 2 3 | 3 1 | 18 | | 0.003713 | | 3 2 | 2 1 | 12 | | -0.005152 | | 3 2 | 3 1 | 13 | | -0.003706 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.252223 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.232645 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.252224 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.859542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.001859 Printed all double excitations greater than 0.199991 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.8174448958486238 Iter. 1: Coupled cluster CC3 energy : -112.8936248098674042 Iter. 2: Coupled cluster CC3 energy : -112.8847776964569931 Iter. 3: Coupled cluster CC3 energy : -112.9006357781024690 Iter. 4: Coupled cluster CC3 energy : -112.9073197836879388 Iter. 5: Coupled cluster CC3 energy : -112.9067718871653057 Iter. 6: Coupled cluster CC3 energy : -112.9070047500484435 Iter. 7: Coupled cluster CC3 energy : -112.9070050326102432 Iter. 8: Coupled cluster CC3 energy : -112.9070558725392601 Iter. 9: Coupled cluster CC3 energy : -112.9070420983209146 Iter. 10: Coupled cluster CC3 energy : -112.9070452368162307 Iter. 11: Coupled cluster CC3 energy : -112.9070440957978718 Iter. 12: Coupled cluster CC3 energy : -112.9070463312446293 Iter. 13: Coupled cluster CC3 energy : -112.9070477113960322 Iter. 14: Coupled cluster CC3 energy : -112.9070479866410750 Iter. 15: Coupled cluster CC3 energy : -112.9070480196108406 Iter. 16: Coupled cluster CC3 energy : -112.9070480148908189 CC3 energy converged to within 0.10D-07 is -112.907048014891 Final 2-norm of the CC vector function: 8.35262540D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4438477785 Total RSTAR energy: -112.8174448958 Total CC3 energy: -112.9070480149 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 2 2.18245631D-01 3.64032597D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.18245631D-01-3.64032597D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14852091 2 0.21824563 3 0.21824563 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03640326 3 -0.03640326 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.89265237D-01 4.65494529D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.89265237D-01-4.65494529D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14651864 2 0.18926524 3 0.18926524 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.04654945 3 -0.04654945 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.69254091D-01 4.23491937D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.69254091D-01-4.23491937D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14657948 2 0.16925409 3 0.16925409 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.04234919 3 -0.04234919 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.64045836D-01 3.92349406D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.64045836D-01-3.92349406D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14697462 2 0.16404584 3 0.16404584 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03923494 3 -0.03923494 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63192837D-01 3.45890750D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63192837D-01-3.45890750D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14695688 2 0.16319284 3 0.16319284 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03458907 3 -0.03458907 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63378874D-01 3.34570674D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63378874D-01-3.34570674D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14695752 2 0.16337887 3 0.16337887 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03345707 3 -0.03345707 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63405714D-01 3.34776213D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63405714D-01-3.34776213D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694496 2 0.16340571 3 0.16340571 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03347762 3 -0.03347762 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63439575D-01 3.34683248D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63439575D-01-3.34683248D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16343958 3 0.16343958 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03346832 3 -0.03346832 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63344338D-01 3.35106323D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63344338D-01-3.35106323D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16334434 3 0.16334434 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03351063 3 -0.03351063 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63217722D-01 3.35609567D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63217722D-01-3.35609567D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16321772 3 0.16321772 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03356096 3 -0.03356096 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.63172099D-01 3.35745150D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.63172099D-01-3.35745150D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16317210 3 0.16317210 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03357452 3 -0.03357452 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62850144D-01 3.36088144D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62850144D-01-3.36088144D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16285014 3 0.16285014 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03360881 3 -0.03360881 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62883293D-01 3.36466972D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62883293D-01-3.36466972D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16288329 3 0.16288329 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03364670 3 -0.03364670 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62774779D-01 3.36281370D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62774779D-01-3.36281370D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16277478 3 0.16277478 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03362814 3 -0.03362814 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62770351D-01 3.36454755D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62770351D-01-3.36454755D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16277035 3 0.16277035 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03364548 3 -0.03364548 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62775366D-01 3.36504519D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62775366D-01-3.36504519D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16277537 3 0.16277537 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03365045 3 -0.03365045 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62773152D-01 3.36532903D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62773152D-01-3.36532903D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16277315 3 0.16277315 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03365329 3 -0.03365329 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62782493D-01 3.36523153D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62782493D-01-3.36523153D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16278249 3 0.16278249 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03365232 3 -0.03365232 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62796115D-01 3.36536354D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62796115D-01-3.36536354D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16279612 3 0.16279612 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03365364 3 -0.03365364 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62802360D-01 3.36538434D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62802360D-01-3.36538434D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16280236 3 0.16280236 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03365384 3 -0.03365384 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62799341D-01 3.36537553D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62799341D-01-3.36537553D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16279934 3 0.16279934 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03365376 3 -0.03365376 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62774461D-01 3.36590748D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62774461D-01-3.36590748D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16277446 3 0.16277446 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03365907 3 -0.03365907 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62768683D-01 3.36617242D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62768683D-01-3.36617242D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16276868 3 0.16276868 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03366172 3 -0.03366172 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62797833D-01 3.36529017D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62797833D-01-3.36529017D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16279783 3 0.16279783 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03365290 3 -0.03365290 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62790253D-01 3.36556988D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62790253D-01-3.36556988D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16279025 3 0.16279025 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03365570 3 -0.03365570 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62786066D-01 3.36575436D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62786066D-01-3.36575436D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16278607 3 0.16278607 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03365754 3 -0.03365754 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62787933D-01 3.36600529D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62787933D-01-3.36600529D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16278793 3 0.16278793 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03366005 3 -0.03366005 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62796782D-01 3.36643387D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62796782D-01-3.36643387D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16279678 3 0.16279678 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03366434 3 -0.03366434 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62791397D-01 3.36646946D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62791397D-01-3.36646946D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16279140 3 0.16279140 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03366469 3 -0.03366469 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62787639D-01 3.36648567D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62787639D-01-3.36648567D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16278764 3 0.16278764 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03366486 3 -0.03366486 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62787045D-01 3.36683425D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62787045D-01-3.36683425D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16278704 3 0.16278704 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03366834 3 -0.03366834 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62785018D-01 3.36720171D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62785018D-01-3.36720171D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16278502 3 0.16278502 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03367202 3 -0.03367202 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62787603D-01 3.36693240D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62787603D-01-3.36693240D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16278760 3 0.16278760 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03366932 3 -0.03366932 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62785175D-01 3.36663569D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62785175D-01-3.36663569D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16278518 3 0.16278518 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03366636 3 -0.03366636 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62793378D-01 3.36634200D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62793378D-01-3.36634200D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16279338 3 0.16279338 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03366342 3 -0.03366342 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62794789D-01 3.36590247D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62794789D-01-3.36590247D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16279479 3 0.16279479 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03365902 3 -0.03365902 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62794393D-01 3.36597608D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62794393D-01-3.36597608D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16279439 3 0.16279439 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03365976 3 -0.03365976 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.62788958D-01 3.36618093D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.62788958D-01-3.36618093D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14694038 2 0.16278896 3 0.16278896 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03366181 3 -0.03366181 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. *** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED. --- SEVERE ERROR, PROGRAM WILL BE ABORTED --- Date and time (Linux) : Wed Oct 9 14:38:49 2019 Host name : nazare079.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 7 minutes 6 seconds Total wall time used in DALTON: 51.05 seconds QTRACE dump of internal trace stack ======================== level module ======================== 6 CCEQ_SOL 5 CC_EXCI 4 CC_DRV 3 CC 2 DALTON 1 DALTON main ========================