************************************************************************ *************** 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 17:22:18 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 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-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.800 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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 ---------------------------- 3 : 0.00000000 0.00000000 -0.22608717 Isotope 1 1 : 0.00000000 0.00000000 1.57391283 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 --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2260871678 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5739128322 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.799541 0.000000 1.000000 0.000000 IC 0.799541 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 632086.66 MHz ( 21.084141 cm-1) @ Nuclear repulsion energy : 1.666666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 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 0.89565133 2.27651846 7.59364819 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.30 seconds Total CPU time used in HERMIT: 0.33 seconds Total wall time used in HERMIT: 0.08 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: 4 1 1 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 -2.527582 -0.549509 -0.159752 -0.067156 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:22:18 2019 Host name : nazare020.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 4 @ 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 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 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 4 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 ) CPU time used in FORMSUP is 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.82597454265 8.28D-01 -7.83D+00 2 0 0 0 Virial theorem: -V/T = 1.902423 @ MULPOP Li 0.55; H -0.55; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.85796527168 1.64D-01 -3.20D-02 2 0 0 0 Virial theorem: -V/T = 1.930908 @ MULPOP Li 0.05; H -0.05; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.86180223903 4.53D-02 -3.84D-03 2 0 0 0 Virial theorem: -V/T = 1.934361 @ MULPOP Li -0.08; H 0.08; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.86252031342 1.39D-02 -7.18D-04 2 0 0 0 Virial theorem: -V/T = 1.935234 @ MULPOP Li -0.09; H 0.09; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.86263423055 2.88D-03 -1.14D-04 2 0 0 0 Virial theorem: -V/T = 1.935477 @ MULPOP Li -0.09; H 0.09; ----------------------------------------------------------------------------- @ 6 -7.86264000108 4.19D-04 -5.77D-06 2 0 0 0 Virial theorem: -V/T = 1.935527 @ MULPOP Li -0.09; H 0.09; ----------------------------------------------------------------------------- @ 7 -7.86264009720 3.20D-05 -9.61D-08 2 0 0 0 Virial theorem: -V/T = 1.935538 @ MULPOP Li -0.09; H 0.09; ----------------------------------------------------------------------------- @ 8 -7.86264009750 3.17D-06 -3.08D-10 2 0 0 0 Virial theorem: -V/T = 1.935538 @ MULPOP Li -0.09; H 0.09; ----------------------------------------------------------------------------- @ 9 -7.86264009751 5.46D-07 -3.25D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.862640097507 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 : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.43447008 -0.32063662 0.00678704 0.06479163 0.10882434 0.20919484 0.23594546 0.25049425 0.38622816 0.53897532 0.64431848 0.73656895 0.77993400 0.78769381 1.05721052 1.33739274 1.56672274 1.98158003 2.75460787 3.76516996 4.44412574 4.78611952 2 B1 0.03725269 0.12836775 0.23801512 0.37654939 0.72013854 0.73557023 0.76853203 0.95199527 1.66015937 3.76962720 4.67485895 3 B2 0.03725269 0.12836775 0.23801512 0.37654939 0.72013854 0.73557023 0.76853203 0.95199527 1.66015937 3.76962720 4.67485895 4 A2 0.23594546 0.73656895 0.78769381 3.76516996 E(LUMO) : 0.00678704 au (symmetry 1) - E(HOMO) : -0.32063662 au (symmetry 1) ------------------------------------------ gap : 0.32742366 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.197 0.025 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.862640097507 @ Nuclear repulsion: 1.666666666667 @ Electronic energy: -9.529306764174 @ Final gradient norm: 0.000000546227 Date and time (Linux) : Wed Oct 9 17:22:18 2019 Host name : nazare020.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 Li :s 0.9888 -0.0029 -0.0298 -0.0045 -0.0674 -0.0791 0.0000 2 Li :s -0.0250 1.1908 0.0769 -0.0449 -0.9716 -0.5796 0.0000 3 Li :s -0.0282 -0.1803 -0.2142 -2.0295 -0.8094 0.5161 0.0000 4 Li :s 0.0116 -0.5316 1.1741 1.0343 2.9030 0.9010 -0.0000 5 Li :pz -0.1019 1.3081 -0.3176 -0.5637 1.0640 0.2631 0.0000 6 Li :pz 0.0509 -0.5669 0.1425 -1.3074 0.2321 -0.5391 -0.0000 7 Li :pz 0.0397 -0.5035 -0.4287 1.6500 -0.8531 0.2656 -0.0000 8 Li :dxx 0.0055 -0.0239 0.0213 -0.0169 0.0085 0.1979 0.1258 9 Li :dyy 0.0055 -0.0239 0.0213 -0.0169 0.0085 0.1979 -0.1258 10 Li :dzz 0.0011 0.0283 0.0187 0.0202 0.0885 -0.0253 -0.0000 11 Li :dxx 0.0038 -0.0319 -0.0915 0.0678 -0.3056 -0.4368 -0.5845 12 Li :dyy 0.0038 -0.0319 -0.0915 0.0678 -0.3056 -0.4368 0.5845 13 Li :dzz 0.0043 -0.0161 -0.0210 -0.3007 -0.4553 0.6872 -0.0000 14 Li :fxxz 0.0024 -0.0099 0.0005 -0.0117 -0.0314 0.1241 0.0242 15 Li :fyyz 0.0024 -0.0099 0.0005 -0.0117 -0.0314 0.1241 -0.0242 16 Li :fzzz 0.0012 0.0027 0.0028 -0.0297 -0.0232 0.1171 0.0000 17 H :s 0.0670 0.8937 -0.1206 -0.0753 0.0819 0.2846 -0.0000 18 H :s -0.0046 -0.2444 0.0018 -0.2708 -0.3312 0.1884 -0.0000 19 H :s -0.0211 -0.2242 -0.1895 2.1063 0.0160 -1.8056 -0.0000 21 H :pz -0.0044 -0.0166 0.0089 0.0269 0.0874 -0.1486 0.0000 24 H :dzz 0.0004 0.0083 -0.0013 0.0090 -0.0001 0.0155 0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0564 0.1382 0.1748 -0.0880 -0.0000 2 Li :s 0.3710 -0.4670 0.5877 -0.2822 -0.0000 3 Li :s -7.8329 0.1879 -12.3456 -3.4589 -0.0000 4 Li :s 0.5038 -1.8986 -0.3057 0.5137 0.0000 5 Li :pz 0.1451 -0.5361 -4.6842 -2.5629 -0.0000 6 Li :pz -4.5708 -0.0083 -1.2426 -0.3129 0.0000 7 Li :pz 1.0349 0.3487 2.1930 1.3297 0.0000 8 Li :dxx -0.1195 -0.0286 -0.3318 0.5589 -0.6090 9 Li :dyy -0.1195 -0.0286 -0.3318 0.5589 0.6090 10 Li :dzz 0.0573 -0.3603 0.0536 -0.3601 0.0000 11 Li :dxx 0.4053 0.7382 0.7987 -0.1426 0.3904 12 Li :dyy 0.4053 0.7382 0.7987 -0.1426 -0.3904 13 Li :dzz -1.1451 1.0311 -1.1525 0.2009 0.0000 14 Li :fxxz -0.1101 0.1377 -0.4964 0.0666 0.2764 15 Li :fyyz -0.1101 0.1377 -0.4964 0.0666 -0.2764 16 Li :fzzz -0.1410 0.1029 -0.4150 0.1796 -0.0000 17 H :s 0.7311 -0.4074 0.3538 -0.1080 0.0000 18 H :s -1.2282 1.0712 -1.9406 -0.4914 0.0000 19 H :s 8.9073 -0.8663 15.3940 3.2922 0.0000 20 H :pz -0.0064 0.0149 0.0130 0.0262 0.0000 21 H :pz 0.0542 -0.2144 0.1542 -0.3694 0.0000 22 H :dxx 0.0351 -0.0224 0.0420 0.0429 -0.0032 23 H :dyy 0.0351 -0.0224 0.0420 0.0429 0.0032 24 H :dzz 0.0406 -0.0089 0.0546 0.0593 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3723 -0.3444 -0.0710 -3.5613 -1.7652 0.6369 -0.0000 2 Li :px -0.5118 -1.5900 0.2299 4.0304 1.0312 -0.3173 0.0000 3 Li :px 1.0138 1.2545 -0.0448 0.6072 0.6501 -0.2504 0.0000 4 Li :dxz 0.0297 -0.0276 -0.3775 0.0933 -1.6655 -0.4366 -0.0000 5 Li :dxz -0.0931 0.1920 1.1812 0.0095 0.8604 0.4250 0.0000 6 Li :fxxx 0.0158 0.0590 0.0192 -0.1968 0.1058 -0.1606 -0.2041 7 Li :fxyy 0.0158 0.0590 0.0192 -0.1968 0.1058 -0.1606 0.6124 8 Li :fxzz 0.0219 0.0501 -0.0845 -0.2055 -0.3977 0.6340 -0.0000 9 H :px 0.0031 -0.0035 -0.0062 -0.0112 -0.0623 0.0277 0.0000 10 H :px -0.0094 0.0017 0.1761 -0.0208 0.5567 -0.3462 0.0000 11 H :dxz -0.0001 -0.0027 -0.0120 0.0092 -0.0172 -0.0040 0.0000 Orbital 8 9 10 1 Li :px -5.3893 7.7218 2.5646 2 Li :px 1.3264 -4.2235 -1.0802 3 Li :px 2.4934 -2.9156 -1.0566 4 Li :dxz 0.1638 1.8395 0.1667 5 Li :dxz -0.0325 -0.4279 -0.1435 6 Li :fxxx 0.4231 -0.1839 -0.1037 7 Li :fxyy 0.4231 -0.1839 -0.1037 8 Li :fxzz 0.4658 0.4772 -0.1737 9 H :px 0.0162 0.1350 -0.4104 10 H :px -0.1961 -2.7268 0.0957 11 H :dxz -0.0144 0.0329 1.0206 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3723 -0.3444 -0.0710 -3.5613 -1.7652 0.6369 -0.0000 2 Li :py -0.5118 -1.5900 0.2299 4.0304 1.0312 -0.3173 0.0000 3 Li :py 1.0138 1.2545 -0.0448 0.6072 0.6501 -0.2504 0.0000 4 Li :dyz 0.0297 -0.0276 -0.3775 0.0933 -1.6655 -0.4366 -0.0000 5 Li :dyz -0.0931 0.1920 1.1812 0.0095 0.8604 0.4250 0.0000 6 Li :fxxy 0.0158 0.0590 0.0192 -0.1968 0.1058 -0.1606 0.6124 7 Li :fyyy 0.0158 0.0590 0.0192 -0.1968 0.1058 -0.1606 -0.2041 8 Li :fyzz 0.0219 0.0501 -0.0845 -0.2055 -0.3977 0.6340 -0.0000 9 H :py 0.0031 -0.0035 -0.0062 -0.0112 -0.0623 0.0277 -0.0000 10 H :py -0.0094 0.0017 0.1761 -0.0208 0.5567 -0.3462 0.0000 11 H :dyz -0.0001 -0.0027 -0.0120 0.0092 -0.0172 -0.0040 -0.0000 Orbital 8 9 10 1 Li :py -5.3893 7.7218 2.5646 2 Li :py 1.3264 -4.2235 -1.0802 3 Li :py 2.4934 -2.9156 -1.0566 4 Li :dyz 0.1638 1.8395 0.1667 5 Li :dyz -0.0325 -0.4279 -0.1435 6 Li :fxxy 0.4231 -0.1839 -0.1037 7 Li :fyyy 0.4231 -0.1839 -0.1037 8 Li :fyzz 0.4658 0.4772 -0.1737 9 H :py 0.0162 0.1350 -0.4104 10 H :py -0.1961 -2.7268 0.0957 11 H :dyz -0.0144 0.0329 1.0206 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2516 -1.2180 -0.8020 -0.2789 2 Li :dxy 1.1690 0.7809 0.4560 0.1215 3 Li :fxyz -0.0483 0.5528 -0.8400 -0.2220 4 H :dxy 0.0081 -0.0065 0.0313 1.0529 Total CPU time used in SIRIUS : 0.26 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:22:18 2019 Host name : nazare020.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 : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -7.9103652326821896 Iter. 1: Coupled cluster CC2 energy : -7.9103628689385204 Iter. 2: Coupled cluster CC2 energy : -7.9104839045440949 Iter. 3: Coupled cluster CC2 energy : -7.9104861545212044 Iter. 4: Coupled cluster CC2 energy : -7.9104843103269955 Iter. 5: Coupled cluster CC2 energy : -7.9104844396057752 Iter. 6: Coupled cluster CC2 energy : -7.9104844508385534 Iter. 7: Coupled cluster CC2 energy : -7.9104844414620477 CC2 energy converged to within 0.10D-07 is -7.910484441462 Final 2-norm of the CC vector function: 1.46549888D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8626400975 Total MP2 energy: -7.9103652327 Total CC2 energy: -7.9104844415 +--------------------------------------------+ ! 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: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1480393032 4.0283543580 2 0.2478302478 6.7438040924 3 0.2685654450 7.3080375098 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.762445138245686 @@ 1 2 -7.662654193636876 @@ 1 3 -7.641918996448637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5489 % Double Excitation Contribution : 3.4511 % ||T1||/||T2|| : 5.2893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.874642 | | 1 1 | 2 2 | 24 | | 0.211993 | | 1 1 | 3 2 | 25 | | -0.362197 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.067440 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.088890 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.069979 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.066806 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.058171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196519 Printed all double excitations greater than 0.037154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0593 % Double Excitation Contribution : 3.9407 % ||T1||/||T2|| : 4.9372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.909778 | | 1 1 | 3 2 | 25 | | 0.315718 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053652 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.093869 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.047069 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.058664 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.098079 | | 1 1 1 1 | 7 2 2 2 | 29 24 | 430 | -0.040200 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.056856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196020 Printed all double excitations greater than 0.039702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9049 % Double Excitation Contribution : 4.0951 % ||T1||/||T2|| : 4.8393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.425982 | | 1 1 | 2 2 | 24 | | -0.234944 | | 1 1 | 3 2 | 25 | | 0.824894 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.046599 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.075333 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.046949 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.076752 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.064931 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.072665 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.059363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040473 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1293601924 3.5200698973 2 0.2241856194 6.1004010244 3 0.2681379353 7.2964043786 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.781124249046378 @@ 1 2 -7.686298822042059 @@ 1 3 -7.642346506166547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4961 % Double Excitation Contribution (+/-): 0.0096 % / 0.4943 % ||T1||/||T2|| : 14.0516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.828372 | | 1 1 | 2 2 | 24 | | 0.357323 | | 1 1 | 3 2 | 25 | | -0.301286 | | 1 1 | 4 2 | 26 | | -0.203135 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.024213 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.027038 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.028798 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.014937 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.028423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2694 % Double Excitation Contribution (+/-): 0.0052 % / 0.7255 % ||T1||/||T2|| : 11.6562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.300376 | | 1 1 | 2 2 | 24 | | 0.788543 | | 1 1 | 3 2 | 25 | | 0.371858 | | 1 1 | 6 2 | 28 | | -0.319887 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045009 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.017276 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.020386 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022614 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.029954 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.026202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9576 % Double Excitation Contribution (+/-): 0.0081 % / 1.0343 % ||T1||/||T2|| : 9.7435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.446013 | | 1 1 | 3 2 | 25 | | 0.837273 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.038921 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028208 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024453 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.029316 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.039655 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032138 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.035223 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.029086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020419 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1883514600 5.1253039446 2 0.2749720420 7.4823698830 3 0.3544438056 9.6449065737 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.722132981461439 @@ 2 2 -7.635512399421431 @@ 2 3 -7.556040635910852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6864 % Double Excitation Contribution : 4.3136 % ||T1||/||T2|| : 4.7098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.795033 | | 2 1 | 2 2 | 13 | | -0.541993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070995 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.081043 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.068572 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.072288 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.057419 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046717 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044167 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6793 % Double Excitation Contribution : 4.3207 % ||T1||/||T2|| : 4.7058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.561512 | | 2 1 | 2 2 | 13 | | 0.768126 | | 2 1 | 4 2 | 15 | | 0.215523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.053922 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.073640 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.042270 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.064765 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.059389 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.066814 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.064079 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.064428 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.058477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.195632 Printed all double excitations greater than 0.041573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0709 % Double Excitation Contribution : 3.9291 % ||T1||/||T2|| : 4.9448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.966471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059551 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084271 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064686 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.097457 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.044646 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196032 Printed all double excitations greater than 0.039644 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1644227974 4.4741719128 2 0.2646822998 7.2023717522 3 0.3371970002 9.1755971259 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.746061644066391 @@ 2 2 -7.645802141709071 @@ 2 3 -7.573287441296944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4734 % Double Excitation Contribution (+/-): 0.0070 % / 0.5197 % ||T1||/||T2|| : 13.7433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.688551 | | 2 1 | 2 2 | 13 | | -0.629551 | | 2 1 | 3 2 | 14 | | 0.263234 | | 2 1 | 4 2 | 15 | | -0.212214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.020452 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.027178 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.021217 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027379 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.021738 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016151 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.017069 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9563 % Double Excitation Contribution (+/-): 0.0064 % / 1.0372 % ||T1||/||T2|| : 9.7373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.710592 | | 2 1 | 2 2 | 13 | | 0.620489 | | 2 1 | 4 2 | 15 | | 0.237638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032746 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.041607 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.031369 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040572 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027829 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022231 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.027926 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.024192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2273 % Double Excitation Contribution (+/-): 0.0069 % / 0.7657 % ||T1||/||T2|| : 11.3325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.340324 | | 2 1 | 3 2 | 14 | | 0.922972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019507 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.020074 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031684 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.035326 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029388 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.031778 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017580 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1883514600 5.1253039446 2 0.2749720420 7.4823698830 3 0.3544438056 9.6449065737 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.722132981461439 @@ 3 2 -7.635512399421428 @@ 3 3 -7.556040635910851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6864 % Double Excitation Contribution : 4.3136 % ||T1||/||T2|| : 4.7098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.795033 | | 3 1 | 2 2 | 13 | | -0.541993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070995 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.081043 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.068572 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.072288 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.057419 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046717 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044167 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6793 % Double Excitation Contribution : 4.3207 % ||T1||/||T2|| : 4.7058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.561512 | | 3 1 | 2 2 | 13 | | 0.768126 | | 3 1 | 4 2 | 15 | | 0.215523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.053922 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.073640 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.042270 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.064765 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.059389 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.066814 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.064079 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.064428 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.058477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.195632 Printed all double excitations greater than 0.041573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0709 % Double Excitation Contribution : 3.9291 % ||T1||/||T2|| : 4.9448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.966471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059551 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084271 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064686 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.097457 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.044646 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196032 Printed all double excitations greater than 0.039644 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1644227974 4.4741719128 2 0.2646822998 7.2023717522 3 0.3371970002 9.1755971259 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.746061644066387 @@ 3 2 -7.645802141709068 @@ 3 3 -7.573287441296944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4734 % Double Excitation Contribution (+/-): 0.0070 % / 0.5197 % ||T1||/||T2|| : 13.7433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.688551 | | 3 1 | 2 2 | 13 | | -0.629551 | | 3 1 | 3 2 | 14 | | 0.263234 | | 3 1 | 4 2 | 15 | | -0.212214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.020452 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.027178 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.021217 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027379 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.021738 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016151 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.017069 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9563 % Double Excitation Contribution (+/-): 0.0064 % / 1.0372 % ||T1||/||T2|| : 9.7373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.710592 | | 3 1 | 2 2 | 13 | | 0.620489 | | 3 1 | 4 2 | 15 | | 0.237638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032746 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.041607 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.031369 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040572 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027829 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022231 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.027926 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.024192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2273 % Double Excitation Contribution (+/-): 0.0069 % / 0.7657 % ||T1||/||T2|| : 11.3325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.340324 | | 3 1 | 3 2 | 14 | | 0.922972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019507 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.020074 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031684 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.035326 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029388 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.031778 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017580 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.284 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3490045749 9.4968975795 2 0.7159617975 19.4823115501 3 0.7820178474 21.2797881051 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.561479866529619 @@ 4 2 -7.194522644010106 @@ 4 3 -7.128466594046122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5786 % Double Excitation Contribution : 4.4214 % ||T1||/||T2|| : 4.6494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.973839 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.077538 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.089640 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.082991 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.083675 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.067284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.042054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0528 % Double Excitation Contribution : 99.9472 % ||T1||/||T2|| : 0.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.022039 | | 4 1 | 3 2 | 7 | | 0.005774 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004595 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9450 % Double Excitation Contribution : 13.0550 % ||T1||/||T2|| : 2.5807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.702368 | | 4 1 | 3 2 | 7 | | 0.607168 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.177742 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.177749 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.119769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.186489 Printed all double excitations greater than 0.072264 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** 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 0.3494873656 9.5100349824 2 0.7157786291 19.4773272849 3 0.7806993703 21.2439105173 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.560997075840858 @@ 4 2 -7.194705812391297 @@ 4 3 -7.129785071175710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2001 % Double Excitation Contribution (+/-): 0.0065 % / 0.7934 % ||T1||/||T2|| : 11.1361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.990980 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.032534 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.040489 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033637 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.040332 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.033560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0604 % Double Excitation Contribution (+/-): 0.0057 % / 0.9339 % ||T1||/||T2|| : 10.2679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.632614 | | 4 1 | 3 2 | 7 | | -0.763763 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.036243 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.036247 | | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.025712 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.024202 | | 4 1 1 1 | 4 9 1 2 | 4 31 | (-) 728 | -0.019724 | | 4 1 1 1 | 2 9 2 2 | 6 31 | (-) 730 | 0.020386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019386 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.9104844414620477 Iter. 1: Coupled cluster CCSD energy : -7.9183912133743686 Iter. 2: Coupled cluster CCSD energy : -7.9215306836270631 Iter. 3: Coupled cluster CCSD energy : -7.9215551603191523 Iter. 4: Coupled cluster CCSD energy : -7.9215606429342884 Iter. 5: Coupled cluster CCSD energy : -7.9215687233112240 Iter. 6: Coupled cluster CCSD energy : -7.9215729978156544 Iter. 7: Coupled cluster CCSD energy : -7.9215744220337454 Iter. 8: Coupled cluster CCSD energy : -7.9215742811177234 Iter. 9: Coupled cluster CCSD energy : -7.9215742109198457 Iter. 10: Coupled cluster CCSD energy : -7.9215741629309235 Iter. 11: Coupled cluster CCSD energy : -7.9215741439446505 Iter. 12: Coupled cluster CCSD energy : -7.9215741561704069 Iter. 13: Coupled cluster CCSD energy : -7.9215741610869221 CCSD energy converged to within 0.10D-07 is -7.921574161087 Final 2-norm of the CC vector function: 1.32240634D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8626400975 Total RSTAR energy: -7.9104844415 Total CCSD energy: -7.9215741611 +--------------------------------------------+ ! 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: 1576 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 0.1404981993 3.8231504829 2 0.2405024843 6.5444055031 3 0.2638307891 7.1792009694 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.781075961753167 @@ 1 2 -7.681071676810820 @@ 1 3 -7.657743371957697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0040 % Double Excitation Contribution : 7.9960 % ||T1||/||T2|| : 3.3921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.849799 | | 1 1 | 2 2 | 24 | | 0.216385 | | 1 1 | 3 2 | 25 | | -0.355056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.085249 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.122867 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.104623 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113669 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.103191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.191837 Printed all double excitations greater than 0.056554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7663 % Double Excitation Contribution : 8.2337 % ||T1||/||T2|| : 3.3384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.878032 | | 1 1 | 3 2 | 25 | | 0.331132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076582 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.112558 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089364 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.149928 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.191589 Printed all double excitations greater than 0.057389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3898 % Double Excitation Contribution : 7.6102 % ||T1||/||T2|| : 3.4843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.428210 | | 1 1 | 2 2 | 24 | | -0.248005 | | 1 1 | 3 2 | 25 | | 0.798201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.079604 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.065216 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.098032 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.088185 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.107442 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.192239 Printed all double excitations greater than 0.055173 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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 0.1273080095 3.4642271594 2 0.2208600512 6.0099077091 3 0.2630076173 7.1568013251 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.794266151589377 @@ 1 2 -7.700714109912168 @@ 1 3 -7.658566543765098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8417 % Double Excitation Contribution (+/-): 0.0118 % / 1.1466 % ||T1||/||T2|| : 9.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.835129 | | 1 1 | 2 2 | 24 | | 0.336878 | | 1 1 | 3 2 | 25 | | -0.313907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033283 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036342 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046520 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046350 | | 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | -0.023089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4096 % Double Excitation Contribution (+/-): 0.0051 % / 1.5853 % ||T1||/||T2|| : 7.8663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.250360 | | 1 1 | 2 2 | 24 | | 0.803668 | | 1 1 | 3 2 | 25 | | 0.373117 | | 1 1 | 6 2 | 28 | | -0.315835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056949 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.032817 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034949 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041065 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044524 | | 1 1 1 1 | 11 2 2 2 | 33 24 | (-) 552 | -0.025515 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.027555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9248 % Double Excitation Contribution (+/-): 0.0086 % / 2.0666 % ||T1||/||T2|| : 6.8694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.451456 | | 1 1 | 2 2 | 24 | | -0.211643 | | 1 1 | 3 2 | 25 | | 0.823526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041631 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.042156 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031584 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.040274 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031824 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.049423 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044224 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.054833 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028811 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1805057837 4.9118122336 2 0.2694048199 7.3308780627 3 0.3453703365 9.3980049201 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.741068377340917 @@ 2 2 -7.652169341174049 @@ 2 3 -7.576203824628085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1760 % Double Excitation Contribution : 8.8240 % ||T1||/||T2|| : 3.2145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.765453 | | 2 1 | 2 2 | 13 | | -0.540594 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085038 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099390 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088488 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109470 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096350 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065609 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070430 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069469 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.070918 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.068898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.190972 Printed all double excitations greater than 0.059410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8139 % Double Excitation Contribution : 8.1861 % ||T1||/||T2|| : 3.3490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.568257 | | 2 1 | 2 2 | 13 | | 0.738301 | | 2 1 | 4 2 | 15 | | 0.211325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058050 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076540 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.057623 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.089236 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070027 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079101 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.088063 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086502 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098295 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.191639 Printed all double excitations greater than 0.057223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2650 % Double Excitation Contribution : 8.7350 % ||T1||/||T2|| : 3.2324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.938061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091345 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.122394 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099043 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.150115 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116513 | | 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191065 Printed all double excitations greater than 0.059110 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1602968667 4.3618996262 2 0.2603666728 7.0849375684 3 0.3308054927 9.0016753617 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.761277294430897 @@ 2 2 -7.661207488310144 @@ 2 3 -7.590768668347282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5089 % Double Excitation Contribution (+/-): 0.0085 % / 1.4827 % ||T1||/||T2|| : 8.1280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.692319 | | 2 1 | 2 2 | 13 | | -0.624430 | | 2 1 | 3 2 | 14 | | 0.255033 | | 2 1 | 4 2 | 15 | | -0.204977 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.031981 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039687 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033671 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045041 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039176 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024828 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030905 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026715 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033757 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9904 % Double Excitation Contribution (+/-): 0.0067 % / 2.0029 % ||T1||/||T2|| : 6.9829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.697240 | | 2 1 | 2 2 | 13 | | 0.629218 | | 2 1 | 4 2 | 15 | | 0.240577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037891 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046487 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039969 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055416 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046498 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030019 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036948 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029685 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038823 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0816 % Double Excitation Contribution (+/-): 0.0072 % / 1.9112 % ||T1||/||T2|| : 7.1503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.319628 | | 2 1 | 3 2 | 14 | | 0.924264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028443 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048723 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.053593 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045743 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.056960 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198072 Printed all double excitations greater than 0.027701 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1805057837 4.9118122336 2 0.2694048199 7.3308780627 3 0.3453703365 9.3980049201 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.741068377340918 @@ 3 2 -7.652169341174049 @@ 3 3 -7.576203824628084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1760 % Double Excitation Contribution : 8.8240 % ||T1||/||T2|| : 3.2145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.765453 | | 3 1 | 2 2 | 13 | | -0.540594 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085038 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099390 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088488 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109470 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096350 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065609 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070430 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069469 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.070918 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.068898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.190972 Printed all double excitations greater than 0.059410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8139 % Double Excitation Contribution : 8.1861 % ||T1||/||T2|| : 3.3490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.568257 | | 3 1 | 2 2 | 13 | | 0.738301 | | 3 1 | 4 2 | 15 | | 0.211325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058050 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076540 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.057623 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.089236 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070027 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079101 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.088063 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086502 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098295 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.191639 Printed all double excitations greater than 0.057223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2650 % Double Excitation Contribution : 8.7350 % ||T1||/||T2|| : 3.2324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.938061 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091345 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.122394 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099043 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.150115 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116513 | | 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191065 Printed all double excitations greater than 0.059110 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1602968667 4.3618996262 2 0.2603666728 7.0849375684 3 0.3308054927 9.0016753617 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.761277294430897 @@ 3 2 -7.661207488310142 @@ 3 3 -7.590768668347282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5089 % Double Excitation Contribution (+/-): 0.0085 % / 1.4827 % ||T1||/||T2|| : 8.1280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.692319 | | 3 1 | 2 2 | 13 | | -0.624430 | | 3 1 | 3 2 | 14 | | 0.255033 | | 3 1 | 4 2 | 15 | | -0.204977 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.031981 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039687 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033671 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045041 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039176 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024828 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030905 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026715 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033757 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9904 % Double Excitation Contribution (+/-): 0.0067 % / 2.0029 % ||T1||/||T2|| : 6.9829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.697240 | | 3 1 | 2 2 | 13 | | 0.629218 | | 3 1 | 4 2 | 15 | | 0.240577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037891 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046487 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039969 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055416 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046498 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030019 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036948 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029685 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038823 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0816 % Double Excitation Contribution (+/-): 0.0072 % / 1.9112 % ||T1||/||T2|| : 7.1503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.319628 | | 3 1 | 3 2 | 14 | | 0.924264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028443 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048723 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.053593 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045743 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.056960 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198072 Printed all double excitations greater than 0.027701 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.3414759663 9.2920337176 2 0.5839718362 15.8906820036 3 0.7134534665 19.4140563940 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.580098194782837 @@ 4 2 -7.337602324852690 @@ 4 3 -7.208120694545146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1684 % Double Excitation Contribution : 8.8316 % ||T1||/||T2|| : 3.2129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.950568 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.098677 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.118674 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.104600 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.133166 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116022 | | 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | -0.063368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.190964 Printed all double excitations greater than 0.059436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8756 % Double Excitation Contribution : 97.1244 % ||T1||/||T2|| : 0.1721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.057268 | | 4 1 | 2 2 | 6 | | -0.055978 | | 4 1 | 3 2 | 7 | | -0.149258 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.284361 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.357543 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.208185 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.357544 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.399683 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.240242 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.208185 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.240242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8527 Printed all single excitations greater than 0.033915 Printed all double excitations greater than 0.197103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0400 % Double Excitation Contribution : 91.9600 % ||T1||/||T2|| : 0.2957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.138275 | | 4 1 | 3 2 | 7 | | 0.243602 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.464833 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.241696 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.241659 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.411233 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.201990 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.222061 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.201987 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.222063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8722 Printed all single excitations greater than 0.056710 Printed all double excitations greater than 0.191792 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3414111020 9.2902686700 2 0.5752187383 15.6524980919 3 0.6992383027 19.0272421085 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.580163059087851 @@ 4 2 -7.346355422815656 @@ 4 3 -7.222335858407813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9300 % Double Excitation Contribution (+/-): 0.0067 % / 2.0633 % ||T1||/||T2|| : 6.8781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984686 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050125 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.060510 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.052507 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.068196 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.059984 | | 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.032262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197919 Printed all double excitations greater than 0.028775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0168 % / 99.9832 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.286297 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.363723 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.215996 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.363723 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.417871 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.254433 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.215996 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.254433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8625 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9132 % Double Excitation Contribution (+/-): 0.0089 % / 99.0779 % ||T1||/||T2|| : 0.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.074291 | | 4 1 | 3 2 | 7 | | 0.057783 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.504286 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.273466 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.343268 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.504286 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.273466 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.343268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.019112 Printed all double excitations greater than 0.199085 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.9215741610869221 Iter. 1: Coupled cluster CC3 energy : -7.9217110563853588 Iter. 2: Coupled cluster CC3 energy : -7.9217348008188049 Iter. 3: Coupled cluster CC3 energy : -7.9217426598340195 Iter. 4: Coupled cluster CC3 energy : -7.9217442224786012 Iter. 5: Coupled cluster CC3 energy : -7.9217443021936633 Iter. 6: Coupled cluster CC3 energy : -7.9217441696169635 Iter. 7: Coupled cluster CC3 energy : -7.9217441741275243 CC3 energy converged to within 0.10D-07 is -7.921744174128 Final 2-norm of the CC vector function: 1.60718323D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8626400975 Total RSTAR energy: -7.9215741611 Total CC3 energy: -7.9217441741 +--------------------------------------------+ ! 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: 1576 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 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.263831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1401411617 3.8134349956 2 0.2403034692 6.5389900267 3 0.2636701300 7.1748292114 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.781603012391265 @@ 1 2 -7.681440704953869 @@ 1 3 -7.658074044153741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7765 % Double Excitation Contribution : 8.2235 % ||T1||/||T2|| : 3.3407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.848406 | | 1 1 | 2 2 | 24 | | 0.217115 | | 1 1 | 3 2 | 25 | | -0.354573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086853 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125013 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106236 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.115162 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191600 Printed all double excitations greater than 0.057353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6179 % Double Excitation Contribution : 8.3821 % ||T1||/||T2|| : 3.3061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.876941 | | 1 1 | 3 2 | 25 | | 0.331593 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077757 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.113882 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090353 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.151320 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.191435 Printed all double excitations greater than 0.057904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2218 % Double Excitation Contribution : 7.7782 % ||T1||/||T2|| : 3.4433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.428622 | | 1 1 | 2 2 | 24 | | -0.246111 | | 1 1 | 3 2 | 25 | | 0.797530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.080929 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.065723 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.099626 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089481 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.108667 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.192064 Printed all double excitations greater than 0.055779 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140141 3.813435 2 0.240303 6.538990 3 0.263670 7.174829 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.658074038945597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7765 % Double Excitation Contribution : 8.2235 % ||T1||/||T2|| : 3.3407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.848406 | | 1 1 | 2 2 | 24 | | 0.217115 | | 1 1 | 3 2 | 25 | | -0.354573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086853 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125013 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106236 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.115162 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191600 Printed all double excitations greater than 0.057353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6179 % Double Excitation Contribution : 8.3821 % ||T1||/||T2|| : 3.3061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.876941 | | 1 1 | 3 2 | 25 | | 0.331593 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077757 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.113882 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090353 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.151320 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.191435 Printed all double excitations greater than 0.057904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2218 % Double Excitation Contribution : 7.7782 % ||T1||/||T2|| : 3.4433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.428622 | | 1 1 | 2 2 | 24 | | -0.246111 | | 1 1 | 3 2 | 25 | | 0.797530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.080929 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.065723 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.099626 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089481 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.108667 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.192064 Printed all double excitations greater than 0.055779 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140143 3.813474 2 0.240304 6.539006 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.681440109263779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7765 % Double Excitation Contribution : 8.2235 % ||T1||/||T2|| : 3.3407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.848407 | | 1 1 | 2 2 | 24 | | 0.217111 | | 1 1 | 3 2 | 25 | | -0.354575 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086853 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125013 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106236 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.115162 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191600 Printed all double excitations greater than 0.057353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6179 % Double Excitation Contribution : 8.3821 % ||T1||/||T2|| : 3.3061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.876942 | | 1 1 | 3 2 | 25 | | 0.331592 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077757 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.113882 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090353 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.151320 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.191435 Printed all double excitations greater than 0.057904 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140152 3.813724 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.781592381947399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7818 % Double Excitation Contribution : 8.2182 % ||T1||/||T2|| : 3.3419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.848433 | | 1 1 | 2 2 | 24 | | 0.217107 | | 1 1 | 3 2 | 25 | | -0.354580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086795 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.124954 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106212 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.115129 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191606 Printed all double excitations greater than 0.057335 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.263008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1273219388 3.4646061946 2 0.2207970436 6.0081931871 3 0.2628535660 7.1526093742 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.794422235344405 @@ 1 2 -7.700947130478781 @@ 1 3 -7.658890608170037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8122 % Double Excitation Contribution (+/-): 0.0124 % / 1.1754 % ||T1||/||T2|| : 9.1210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.835172 | | 1 1 | 2 2 | 24 | | 0.336129 | | 1 1 | 3 2 | 25 | | -0.314477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033863 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036900 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047076 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046780 | | 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | -0.023197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3748 % Double Excitation Contribution (+/-): 0.0054 % / 1.6198 % ||T1||/||T2|| : 7.7801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.248901 | | 1 1 | 2 2 | 24 | | 0.803992 | | 1 1 | 3 2 | 25 | | 0.372859 | | 1 1 | 6 2 | 28 | | -0.315892 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057875 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033222 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035363 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041457 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044832 | | 1 1 1 1 | 11 2 2 2 | 33 24 | (-) 552 | -0.025657 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.027954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8736 % Double Excitation Contribution (+/-): 0.0091 % / 2.1173 % ||T1||/||T2|| : 6.7844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.451626 | | 1 1 | 2 2 | 24 | | -0.212336 | | 1 1 | 3 2 | 25 | | 0.822988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042216 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.043092 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031938 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.040723 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.032056 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.050216 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044866 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.055495 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197862 Printed all double excitations greater than 0.029164 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127322 3.464606 2 0.220797 6.008193 3 0.262854 7.152609 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.658890613964559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8122 % Double Excitation Contribution (+/-): 0.0124 % / 1.1754 % ||T1||/||T2|| : 9.1210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.835172 | | 1 1 | 2 2 | 24 | | 0.336129 | | 1 1 | 3 2 | 25 | | -0.314477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033863 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036900 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047076 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046780 | | 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | -0.023197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3748 % Double Excitation Contribution (+/-): 0.0054 % / 1.6198 % ||T1||/||T2|| : 7.7801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.248901 | | 1 1 | 2 2 | 24 | | 0.803992 | | 1 1 | 3 2 | 25 | | 0.372859 | | 1 1 | 6 2 | 28 | | -0.315892 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057875 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033222 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035363 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041457 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044832 | | 1 1 1 1 | 11 2 2 2 | 33 24 | (-) 552 | -0.025657 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.027954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8736 % Double Excitation Contribution (+/-): 0.0091 % / 2.1173 % ||T1||/||T2|| : 6.7844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.451626 | | 1 1 | 2 2 | 24 | | -0.212336 | | 1 1 | 3 2 | 25 | | 0.822988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042216 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.043092 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031938 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.040723 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.032056 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.050216 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044866 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.055495 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197862 Printed all double excitations greater than 0.029164 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127320 3.464555 2 0.220796 6.008164 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.700948207272885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8122 % Double Excitation Contribution (+/-): 0.0124 % / 1.1754 % ||T1||/||T2|| : 9.1209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.835173 | | 1 1 | 2 2 | 24 | | 0.336127 | | 1 1 | 3 2 | 25 | | -0.314478 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033863 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036900 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047076 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046780 | | 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | -0.023197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3748 % Double Excitation Contribution (+/-): 0.0054 % / 1.6198 % ||T1||/||T2|| : 7.7801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.248896 | | 1 1 | 2 2 | 24 | | 0.803994 | | 1 1 | 3 2 | 25 | | 0.372857 | | 1 1 | 6 2 | 28 | | -0.315893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057875 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033221 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035363 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041457 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044832 | | 1 1 1 1 | 11 2 2 2 | 33 24 | (-) 552 | -0.025657 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.027954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025497 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127316 3.464444 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.794428190427720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8122 % Double Excitation Contribution (+/-): 0.0124 % / 1.1754 % ||T1||/||T2|| : 9.1209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.835173 | | 1 1 | 2 2 | 24 | | 0.336127 | | 1 1 | 3 2 | 25 | | -0.314478 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033863 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036900 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047076 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046780 | | 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | -0.023197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021797 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.345370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1802457633 4.9047367185 2 0.2692176390 7.3257846123 3 0.3452024327 9.3934360272 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.741498410786700 @@ 2 2 -7.652526535078386 @@ 2 3 -7.576541741397943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9856 % Double Excitation Contribution : 9.0144 % ||T1||/||T2|| : 3.1770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.764112 | | 2 1 | 2 2 | 13 | | -0.540610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100665 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089452 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110483 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096923 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066918 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071601 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070376 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071818 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190773 Printed all double excitations greater than 0.060048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6410 % Double Excitation Contribution : 8.3590 % ||T1||/||T2|| : 3.3111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.568606 | | 2 1 | 2 2 | 13 | | 0.736864 | | 2 1 | 4 2 | 15 | | 0.211286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058982 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077529 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058363 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090206 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070596 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080568 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089260 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087513 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099227 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191459 Printed all double excitations greater than 0.057824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0963 % Double Excitation Contribution : 8.9037 % ||T1||/||T2|| : 3.1986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.937135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092912 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.124017 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100178 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.151526 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.117240 | | 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.190889 Printed all double excitations greater than 0.059678 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180246 4.904737 2 0.269218 7.325785 3 0.345202 9.393436 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.576541735161990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9856 % Double Excitation Contribution : 9.0144 % ||T1||/||T2|| : 3.1770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.764112 | | 2 1 | 2 2 | 13 | | -0.540610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100665 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089452 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110483 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096923 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066918 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071601 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070376 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071818 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190773 Printed all double excitations greater than 0.060048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6410 % Double Excitation Contribution : 8.3590 % ||T1||/||T2|| : 3.3111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.568606 | | 2 1 | 2 2 | 13 | | 0.736864 | | 2 1 | 4 2 | 15 | | 0.211286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058982 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077529 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058363 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090206 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070596 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080568 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089260 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087513 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099227 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191459 Printed all double excitations greater than 0.057824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0963 % Double Excitation Contribution : 8.9037 % ||T1||/||T2|| : 3.1986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.937135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092912 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.124017 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100178 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.151526 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.117240 | | 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.190889 Printed all double excitations greater than 0.059678 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180250 4.904853 2 0.269221 7.325872 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.652523333721285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9856 % Double Excitation Contribution : 9.0144 % ||T1||/||T2|| : 3.1770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.764119 | | 2 1 | 2 2 | 13 | | -0.540600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100666 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089453 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110484 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096924 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066917 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071600 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070375 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071817 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190773 Printed all double excitations greater than 0.060048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6410 % Double Excitation Contribution : 8.3590 % ||T1||/||T2|| : 3.3111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.568595 | | 2 1 | 2 2 | 13 | | 0.736871 | | 2 1 | 4 2 | 15 | | 0.211288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058981 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077527 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058362 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090205 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070595 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080569 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089261 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087514 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099228 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191459 Printed all double excitations greater than 0.057824 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180255 4.904994 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.741488948987551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9912 % Double Excitation Contribution : 9.0088 % ||T1||/||T2|| : 3.1781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.764147 | | 2 1 | 2 2 | 13 | | -0.540612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086392 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100619 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089421 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110458 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096912 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066872 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071566 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070349 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071799 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190779 Printed all double excitations greater than 0.060029 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.330805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1602067752 4.3594481134 2 0.2602373701 7.0814190623 3 0.3306979754 8.9987496668 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.761537398911915 @@ 2 2 -7.661506804075437 @@ 2 3 -7.591046198699223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4724 % Double Excitation Contribution (+/-): 0.0089 % / 1.5187 % ||T1||/||T2|| : 8.0288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.692132 | | 2 1 | 2 2 | 13 | | -0.624357 | | 2 1 | 3 2 | 14 | | 0.254863 | | 2 1 | 4 2 | 15 | | -0.205133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032591 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034130 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9462 % Double Excitation Contribution (+/-): 0.0072 % / 2.0466 % ||T1||/||T2|| : 6.9058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.696990 | | 2 1 | 2 2 | 13 | | 0.629180 | | 2 1 | 4 2 | 15 | | 0.240711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039249 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0355 % Double Excitation Contribution (+/-): 0.0077 % / 1.9568 % ||T1||/||T2|| : 7.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.319009 | | 2 1 | 3 2 | 14 | | 0.924225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028822 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049609 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054359 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046310 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.057583 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198026 Printed all double excitations greater than 0.028032 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160207 4.359448 2 0.260237 7.081419 3 0.330698 8.998750 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.591046202475765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4724 % Double Excitation Contribution (+/-): 0.0089 % / 1.5187 % ||T1||/||T2|| : 8.0288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.692132 | | 2 1 | 2 2 | 13 | | -0.624357 | | 2 1 | 3 2 | 14 | | 0.254863 | | 2 1 | 4 2 | 15 | | -0.205133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032591 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034130 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9462 % Double Excitation Contribution (+/-): 0.0072 % / 2.0466 % ||T1||/||T2|| : 6.9058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.696990 | | 2 1 | 2 2 | 13 | | 0.629180 | | 2 1 | 4 2 | 15 | | 0.240711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039249 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0355 % Double Excitation Contribution (+/-): 0.0077 % / 1.9568 % ||T1||/||T2|| : 7.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.319009 | | 2 1 | 3 2 | 14 | | 0.924225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028822 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049609 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054359 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046310 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.057583 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198026 Printed all double excitations greater than 0.028032 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160205 4.359403 2 0.260235 7.081360 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.661508976997290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4724 % Double Excitation Contribution (+/-): 0.0089 % / 1.5187 % ||T1||/||T2|| : 8.0288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.692137 | | 2 1 | 2 2 | 13 | | -0.624352 | | 2 1 | 3 2 | 14 | | 0.254862 | | 2 1 | 4 2 | 15 | | -0.205132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032592 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034131 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9462 % Double Excitation Contribution (+/-): 0.0072 % / 2.0466 % ||T1||/||T2|| : 6.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.696985 | | 2 1 | 2 2 | 13 | | 0.629185 | | 2 1 | 4 2 | 15 | | 0.240713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039250 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028662 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160203 4.359342 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.761541315654628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4724 % Double Excitation Contribution (+/-): 0.0089 % / 1.5187 % ||T1||/||T2|| : 8.0288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.692137 | | 2 1 | 2 2 | 13 | | -0.624352 | | 2 1 | 3 2 | 14 | | 0.254862 | | 2 1 | 4 2 | 15 | | -0.205132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032592 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034131 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024719 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.345370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1802457633 4.9047367185 2 0.2692176390 7.3257846123 3 0.3452024327 9.3934360272 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.741498410786700 @@ 3 2 -7.652526535078384 @@ 3 3 -7.576541741397942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9856 % Double Excitation Contribution : 9.0144 % ||T1||/||T2|| : 3.1770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.764112 | | 3 1 | 2 2 | 13 | | -0.540610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100665 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089452 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110483 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096923 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066918 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071601 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070376 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071818 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190773 Printed all double excitations greater than 0.060048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6410 % Double Excitation Contribution : 8.3590 % ||T1||/||T2|| : 3.3111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.568606 | | 3 1 | 2 2 | 13 | | 0.736864 | | 3 1 | 4 2 | 15 | | 0.211286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058982 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077529 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058363 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090206 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070596 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080568 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089260 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087513 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099227 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191459 Printed all double excitations greater than 0.057824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0963 % Double Excitation Contribution : 8.9037 % ||T1||/||T2|| : 3.1986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.937135 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092912 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.124017 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100178 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.151526 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.117240 | | 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.190889 Printed all double excitations greater than 0.059678 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180246 4.904737 2 0.269218 7.325785 3 0.345202 9.393436 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.576541735161990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9856 % Double Excitation Contribution : 9.0144 % ||T1||/||T2|| : 3.1770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.764112 | | 3 1 | 2 2 | 13 | | -0.540610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100665 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089452 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110483 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096923 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066918 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071601 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070376 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071818 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190773 Printed all double excitations greater than 0.060048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6410 % Double Excitation Contribution : 8.3590 % ||T1||/||T2|| : 3.3111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.568606 | | 3 1 | 2 2 | 13 | | 0.736864 | | 3 1 | 4 2 | 15 | | 0.211286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058982 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077529 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058363 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090206 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070596 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080568 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089260 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087513 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099227 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191459 Printed all double excitations greater than 0.057824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0963 % Double Excitation Contribution : 8.9037 % ||T1||/||T2|| : 3.1986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.937135 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092912 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.124017 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100178 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.151526 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.117240 | | 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.190889 Printed all double excitations greater than 0.059678 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180250 4.904853 2 0.269221 7.325872 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.652523333721284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9856 % Double Excitation Contribution : 9.0144 % ||T1||/||T2|| : 3.1770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.764119 | | 3 1 | 2 2 | 13 | | -0.540600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100666 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089453 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110484 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096924 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066917 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071600 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070375 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071817 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190773 Printed all double excitations greater than 0.060048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6410 % Double Excitation Contribution : 8.3590 % ||T1||/||T2|| : 3.3111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.568595 | | 3 1 | 2 2 | 13 | | 0.736871 | | 3 1 | 4 2 | 15 | | 0.211288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058981 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077527 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058362 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090205 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070595 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080569 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089261 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087514 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099228 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191459 Printed all double excitations greater than 0.057824 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180255 4.904994 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.741488948987552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9912 % Double Excitation Contribution : 9.0088 % ||T1||/||T2|| : 3.1781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.764147 | | 3 1 | 2 2 | 13 | | -0.540612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086392 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100619 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089421 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110458 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096912 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066872 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071566 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070349 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071799 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190779 Printed all double excitations greater than 0.060029 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.330805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1602067752 4.3594481134 2 0.2602373701 7.0814190623 3 0.3306979754 8.9987496668 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.761537398911915 @@ 3 2 -7.661506804075437 @@ 3 3 -7.591046198699223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4724 % Double Excitation Contribution (+/-): 0.0089 % / 1.5187 % ||T1||/||T2|| : 8.0288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.692132 | | 3 1 | 2 2 | 13 | | -0.624357 | | 3 1 | 3 2 | 14 | | 0.254863 | | 3 1 | 4 2 | 15 | | -0.205133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032591 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034130 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9462 % Double Excitation Contribution (+/-): 0.0072 % / 2.0466 % ||T1||/||T2|| : 6.9058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.696990 | | 3 1 | 2 2 | 13 | | 0.629180 | | 3 1 | 4 2 | 15 | | 0.240711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039249 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0355 % Double Excitation Contribution (+/-): 0.0077 % / 1.9568 % ||T1||/||T2|| : 7.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.319009 | | 3 1 | 3 2 | 14 | | 0.924225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028822 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049609 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054359 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046310 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.057583 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198026 Printed all double excitations greater than 0.028032 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160207 4.359448 2 0.260237 7.081419 3 0.330698 8.998750 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.591046202475766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4724 % Double Excitation Contribution (+/-): 0.0089 % / 1.5187 % ||T1||/||T2|| : 8.0288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.692132 | | 3 1 | 2 2 | 13 | | -0.624357 | | 3 1 | 3 2 | 14 | | 0.254863 | | 3 1 | 4 2 | 15 | | -0.205133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032591 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034130 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9462 % Double Excitation Contribution (+/-): 0.0072 % / 2.0466 % ||T1||/||T2|| : 6.9058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.696990 | | 3 1 | 2 2 | 13 | | 0.629180 | | 3 1 | 4 2 | 15 | | 0.240711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039249 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0355 % Double Excitation Contribution (+/-): 0.0077 % / 1.9568 % ||T1||/||T2|| : 7.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.319009 | | 3 1 | 3 2 | 14 | | 0.924225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028822 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049609 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054359 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046310 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.057583 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198026 Printed all double excitations greater than 0.028032 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160205 4.359403 2 0.260235 7.081360 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.661508976997289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4724 % Double Excitation Contribution (+/-): 0.0089 % / 1.5187 % ||T1||/||T2|| : 8.0288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.692137 | | 3 1 | 2 2 | 13 | | -0.624352 | | 3 1 | 3 2 | 14 | | 0.254862 | | 3 1 | 4 2 | 15 | | -0.205132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032592 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034131 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9462 % Double Excitation Contribution (+/-): 0.0072 % / 2.0466 % ||T1||/||T2|| : 6.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.696985 | | 3 1 | 2 2 | 13 | | 0.629185 | | 3 1 | 4 2 | 15 | | 0.240713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039250 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028662 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160203 4.359342 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.761541315654630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4724 % Double Excitation Contribution (+/-): 0.0089 % / 1.5187 % ||T1||/||T2|| : 8.0288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.692137 | | 3 1 | 2 2 | 13 | | -0.624352 | | 3 1 | 3 2 | 14 | | 0.254862 | | 3 1 | 4 2 | 15 | | -0.205132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032592 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034131 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024719 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.713453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3412742424 9.2865445303 2 0.5759608192 15.6726911418 3 0.7058356392 19.2067647679 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.580469931750001 @@ 4 2 -7.345783354902858 @@ 4 3 -7.215908534907026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9740 % Double Excitation Contribution : 9.0260 % ||T1||/||T2|| : 3.1748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.949530 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100297 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120235 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105693 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.134458 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116745 | | 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | -0.063599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.190761 Printed all double excitations greater than 0.060087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6317 % Double Excitation Contribution : 97.3683 % ||T1||/||T2|| : 0.1644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.057453 | | 4 1 | 2 2 | 6 | | -0.053131 | | 4 1 | 3 2 | 7 | | -0.141884 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.286998 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.360354 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.206497 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.360354 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.401817 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.237914 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.206497 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.237914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8534 Printed all single excitations greater than 0.032445 Printed all double excitations greater than 0.197351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6500 % Double Excitation Contribution : 93.3500 % ||T1||/||T2|| : 0.2669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.124084 | | 4 1 | 3 2 | 7 | | 0.222223 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.468130 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.239726 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.239660 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.424970 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.203790 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.226164 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.203785 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.226167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8745 Printed all single excitations greater than 0.051575 Printed all double excitations greater than 0.193236 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.705836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341275 9.286555 2 0.575975 15.673080 3 0.705850 19.207143 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.215894639988877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9740 % Double Excitation Contribution : 9.0260 % ||T1||/||T2|| : 3.1748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.949530 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100297 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120235 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105694 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.134459 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116746 | | 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | -0.063599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.190761 Printed all double excitations greater than 0.060087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6317 % Double Excitation Contribution : 97.3683 % ||T1||/||T2|| : 0.1644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.057451 | | 4 1 | 2 2 | 6 | | -0.053132 | | 4 1 | 3 2 | 7 | | -0.141888 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.286992 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.360350 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.206495 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.360350 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.401823 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.237917 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.206495 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.237917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8534 Printed all single excitations greater than 0.032445 Printed all double excitations greater than 0.197351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6499 % Double Excitation Contribution : 93.3501 % ||T1||/||T2|| : 0.2669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.124083 | | 4 1 | 3 2 | 7 | | 0.222221 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.468134 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.239731 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.239665 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.424964 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.203787 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.226161 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.203782 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.226164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8745 Printed all single excitations greater than 0.051575 Printed all double excitations greater than 0.193236 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341281 9.286741 2 0.576210 15.679480 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341281 9.286740 2 0.576210 15.679469 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.345534269614605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9787 % Double Excitation Contribution : 9.0213 % ||T1||/||T2|| : 3.1757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.949556 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100258 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120192 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105668 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.134429 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116737 | | 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | -0.063603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.190765 Printed all double excitations greater than 0.060071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6362 % Double Excitation Contribution : 97.3638 % ||T1||/||T2|| : 0.1645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.057431 | | 4 1 | 2 2 | 6 | | -0.053199 | | 4 1 | 3 2 | 7 | | -0.142027 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.286907 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.360275 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.206559 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.360275 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.401772 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.237971 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.206559 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.237971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8534 Printed all single excitations greater than 0.032473 Printed all double excitations greater than 0.197346 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341293 9.287046 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.580451490911151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9868 % Double Excitation Contribution : 9.0132 % ||T1||/||T2|| : 3.1772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.949599 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100177 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120116 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105611 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.134377 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116711 | | 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | -0.063600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.190774 Printed all double excitations greater than 0.060044 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.699238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3412898126 9.2869682175 2 0.5669488697 15.4274635218 3 0.6909514494 18.8017453598 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.580454361531363 @@ 4 2 -7.354795304390385 @@ 4 3 -7.230792724738082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8804 % Double Excitation Contribution (+/-): 0.0072 % / 2.1125 % ||T1||/||T2|| : 6.7954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984436 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051121 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061454 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053232 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.068977 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060455 | | 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.032435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0163 % / 99.9837 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.287938 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.365767 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.213838 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.365767 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.420218 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.252094 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.213838 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.252094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8635 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7601 % Double Excitation Contribution (+/-): 0.0089 % / 99.2310 % ||T1||/||T2|| : 0.0875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.067795 | | 4 1 | 3 2 | 7 | | 0.052243 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.507068 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.269938 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.344708 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.507068 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.269938 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.344708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.017437 Printed all double excitations greater than 0.199238 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.690951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341289 9.286959 2 0.566965 15.427898 3 0.690968 18.802185 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.230776566950420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8804 % Double Excitation Contribution (+/-): 0.0072 % / 2.1125 % ||T1||/||T2|| : 6.7954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984436 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051121 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061454 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053232 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.068977 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060455 | | 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.032435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0163 % / 99.9837 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.287938 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.365767 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.213838 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.365767 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.420218 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.252094 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.213838 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.252094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8635 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7601 % Double Excitation Contribution (+/-): 0.0089 % / 99.2310 % ||T1||/||T2|| : 0.0875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.067795 | | 4 1 | 3 2 | 7 | | 0.052243 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.507068 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.269938 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.344708 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.507068 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.269938 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.344708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.017437 Printed all double excitations greater than 0.199238 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.566965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341284 9.286822 2 0.567195 15.434174 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.567195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341284 9.286822 2 0.567195 15.434163 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.354549115681658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8804 % Double Excitation Contribution (+/-): 0.0072 % / 2.1125 % ||T1||/||T2|| : 6.7954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984436 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051121 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061454 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053232 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.068977 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060455 | | 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.032435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0163 % / 99.9837 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.287891 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.365713 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.213914 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.365713 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.420140 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.252140 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.213914 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.252140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8635 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341296 9.287130 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.580448406757700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8831 % Double Excitation Contribution (+/-): 0.0071 % / 2.1098 % ||T1||/||T2|| : 6.7999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984451 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051057 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061391 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053187 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.068937 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060442 | | 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.032438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197872 Printed all double excitations greater than 0.029099 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8626400975 Total MP2 energy: -7.9103652327 Total CC2 energy: -7.9104844415 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1480393 | 4.02835 | 32490.871 | 96.55 | | ^1A1 | 2 | 0.2478302 | 6.74380 | 54392.452 | 96.06 | | ^1A1 | 3 | 0.2685654 | 7.30804 | 58943.301 | 95.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1293602 | 3.52007 | 28391.280 | 99.50 | | ^3A1 | 2 | 0.2241856 | 6.10040 | 49203.056 | 99.27 | | ^3A1 | 3 | 0.2681379 | 7.29640 | 58849.474 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1883515 | 5.12530 | 41338.367 | 95.69 | | ^1B1 | 2 | 0.2749720 | 7.48237 | 60349.387 | 95.68 | | ^1B1 | 3 | 0.3544438 | 9.64491 | 77791.423 | 96.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1644228 | 4.47417 | 36086.633 | 99.47 | | ^3B1 | 2 | 0.2646823 | 7.20237 | 58091.050 | 98.96 | | ^3B1 | 3 | 0.3371970 | 9.17560 | 74006.187 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1883515 | 5.12530 | 41338.367 | 95.69 | | ^1B2 | 2 | 0.2749720 | 7.48237 | 60349.387 | 95.68 | | ^1B2 | 3 | 0.3544438 | 9.64491 | 77791.423 | 96.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1644228 | 4.47417 | 36086.633 | 99.47 | | ^3B2 | 2 | 0.2646823 | 7.20237 | 58091.050 | 98.96 | | ^3B2 | 3 | 0.3371970 | 9.17560 | 74006.187 | 99.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3490046 | 9.49690 | 76597.650 | 95.58 | | ^1A2 | 2 | 0.7159618 | 19.48231 | 157135.450 | 0.05 | | ^1A2 | 3 | 0.7820178 | 21.27979 | 171633.077 | 86.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3494874 | 9.51003 | 76703.610 | 99.20 | | ^3A2 | 2 | 0.7157786 | 19.47733 | 157095.249 | 0.00 | | ^3A2 | 3 | 0.7806994 | 21.24391 | 171343.705 | 99.06 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7624451382 2 ^1A1 -7.6626541936 3 ^1A1 -7.6419189964 1 ^3A1 -7.7811242490 2 ^3A1 -7.6862988220 3 ^3A1 -7.6423465062 1 ^1B1 -7.7221329815 2 ^1B1 -7.6355123994 3 ^1B1 -7.5560406359 1 ^3B1 -7.7460616441 2 ^3B1 -7.6458021417 3 ^3B1 -7.5732874413 1 ^1B2 -7.7221329815 2 ^1B2 -7.6355123994 3 ^1B2 -7.5560406359 1 ^3B2 -7.7460616441 2 ^3B2 -7.6458021417 3 ^3B2 -7.5732874413 1 ^1A2 -7.5614798665 2 ^1A2 -7.1945226440 3 ^1A2 -7.1284665940 1 ^3A2 -7.5609970758 2 ^3A2 -7.1947058124 3 ^3A2 -7.1297850712 Total SCF energy: -7.8626400975 Total RSTAR energy: -7.9104844415 Total CCSD energy: -7.9215741611 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1404982 | 3.82315 | 30835.790 | 92.00 | | ^1A1 | 2 | 0.2405025 | 6.54441 | 52784.194 | 91.77 | | ^1A1 | 3 | 0.2638308 | 7.17920 | 57904.165 | 92.39 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1273080 | 3.46423 | 27940.878 | 98.84 | | ^3A1 | 2 | 0.2208601 | 6.00991 | 48473.178 | 98.41 | | ^3A1 | 3 | 0.2630076 | 7.15680 | 57723.499 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1805058 | 4.91181 | 39616.440 | 91.18 | | ^1B1 | 2 | 0.2694048 | 7.33088 | 59127.523 | 91.81 | | ^1B1 | 3 | 0.3453703 | 9.39800 | 75800.027 | 91.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1602969 | 4.36190 | 35181.095 | 98.51 | | ^3B1 | 2 | 0.2603667 | 7.08494 | 57143.879 | 97.99 | | ^3B1 | 3 | 0.3308055 | 9.00168 | 72603.413 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1805058 | 4.91181 | 39616.440 | 91.18 | | ^1B2 | 2 | 0.2694048 | 7.33088 | 59127.523 | 91.81 | | ^1B2 | 3 | 0.3453703 | 9.39800 | 75800.027 | 91.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1602969 | 4.36190 | 35181.095 | 98.51 | | ^3B2 | 2 | 0.2603667 | 7.08494 | 57143.879 | 97.99 | | ^3B2 | 3 | 0.3308055 | 9.00168 | 72603.413 | 98.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3414760 | 9.29203 | 74945.311 | 91.17 | | ^1A2 | 2 | 0.5839718 | 15.89068 | 128167.002 | 2.88 | | ^1A2 | 3 | 0.7134535 | 19.41406 | 156584.935 | 8.04 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3414111 | 9.29027 | 74931.075 | 97.93 | | ^3A2 | 2 | 0.5752187 | 15.65250 | 126245.919 | 0.00 | | ^3A2 | 3 | 0.6992383 | 19.02724 | 153465.067 | 0.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7810759618 2 ^1A1 -7.6810716768 3 ^1A1 -7.6577433720 1 ^3A1 -7.7942661516 2 ^3A1 -7.7007141099 3 ^3A1 -7.6585665438 1 ^1B1 -7.7410683773 2 ^1B1 -7.6521693412 3 ^1B1 -7.5762038246 1 ^3B1 -7.7612772944 2 ^3B1 -7.6612074883 3 ^3B1 -7.5907686683 1 ^1B2 -7.7410683773 2 ^1B2 -7.6521693412 3 ^1B2 -7.5762038246 1 ^3B2 -7.7612772944 2 ^3B2 -7.6612074883 3 ^3B2 -7.5907686683 1 ^1A2 -7.5800981948 2 ^1A2 -7.3376023249 3 ^1A2 -7.2081206945 1 ^3A2 -7.5801630591 2 ^3A2 -7.3463554228 3 ^3A2 -7.2223358584 Total SCF energy: -7.8626400975 Total RSTAR energy: -7.9215741611 Total CC3 energy: -7.9217441741 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1401518 | 3.81372 | 30759.763 | 91.78 | | ^1A1 | 2 | 0.2403041 | 6.53901 | 52740.646 | 91.62 | | ^1A1 | 3 | 0.2636701 | 7.17483 | 57868.905 | 92.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1273160 | 3.46444 | 27942.628 | 98.81 | | ^3A1 | 2 | 0.2207960 | 6.00816 | 48459.113 | 98.37 | | ^3A1 | 3 | 0.2628536 | 7.15261 | 57689.688 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1802552 | 4.90499 | 39561.449 | 90.99 | | ^1B1 | 2 | 0.2692208 | 7.32587 | 59087.144 | 91.64 | | ^1B1 | 3 | 0.3452024 | 9.39344 | 75763.177 | 91.10 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1602029 | 4.35934 | 35160.463 | 98.47 | | ^3B1 | 2 | 0.2602352 | 7.08136 | 57115.023 | 97.95 | | ^3B1 | 3 | 0.3306980 | 8.99875 | 72579.815 | 98.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1802552 | 4.90499 | 39561.449 | 90.99 | | ^1B2 | 2 | 0.2692208 | 7.32587 | 59087.144 | 91.64 | | ^1B2 | 3 | 0.3452024 | 9.39344 | 75763.177 | 91.10 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1602029 | 4.35934 | 35160.463 | 98.47 | | ^3B2 | 2 | 0.2602352 | 7.08136 | 57115.023 | 97.95 | | ^3B2 | 3 | 0.3306980 | 8.99875 | 72579.815 | 98.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3412927 | 9.28705 | 74905.085 | 90.99 | | ^1A2 | 2 | 0.5762099 | 15.67947 | 126463.455 | 2.64 | | ^1A2 | 3 | 0.7058495 | 19.20714 | 154916.065 | 6.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3412958 | 9.28713 | 74905.762 | 97.88 | | ^3A2 | 2 | 0.5671951 | 15.43416 | 124484.925 | 0.00 | | ^3A2 | 3 | 0.6909676 | 18.80219 | 151649.859 | 0.76 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7815923819 2 ^1A1 -7.6814401093 3 ^1A1 -7.6580740389 1 ^3A1 -7.7944281904 2 ^3A1 -7.7009482073 3 ^3A1 -7.6588906140 1 ^1B1 -7.7414889490 2 ^1B1 -7.6525233337 3 ^1B1 -7.5765417352 1 ^3B1 -7.7615413157 2 ^3B1 -7.6615089770 3 ^3B1 -7.5910462025 1 ^1B2 -7.7414889490 2 ^1B2 -7.6525233337 3 ^1B2 -7.5765417352 1 ^3B2 -7.7615413157 2 ^3B2 -7.6615089770 3 ^3B2 -7.5910462025 1 ^1A2 -7.5804514909 2 ^1A2 -7.3455342696 3 ^1A2 -7.2158946400 1 ^3A2 -7.5804484068 2 ^3A2 -7.3545491157 3 ^3A2 -7.2307765670 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 642.947 112.769 Date and time (Linux) : Wed Oct 9 17:24:11 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 44 seconds Total wall time used in DALTON: 1 minute 53 seconds Date and time (Linux) : Wed Oct 9 17:24:11 2019 Host name : nazare020.cluster