************************************************************************ *************** 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 17:25:38 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 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 .FREEZE 1 0 *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: 0.32 seconds Total wall time used in HERMIT: 0.06 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 17:25:38 2019 Host name : nazare062.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 -Implicit frozen core calculation -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 : 0.191 0.024 .-----------------------------------. | --- 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 17:25:38 2019 Host name : nazare062.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 17:25:38 2019 Host name : nazare062.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4345 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -7.8918586410300247 Iter. 1: Coupled cluster CC2 energy : -7.8918568773047566 Iter. 2: Coupled cluster CC2 energy : -7.8919143295792020 Iter. 3: Coupled cluster CC2 energy : -7.8919163259923586 Iter. 4: Coupled cluster CC2 energy : -7.8919153681572256 Iter. 5: Coupled cluster CC2 energy : -7.8919157703010185 Iter. 6: Coupled cluster CC2 energy : -7.8919157732081633 CC2 energy converged to within 0.10D-07 is -7.891915773208 Final 2-norm of the CC vector function: 3.53413903D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8626400975 Total MP2 energy: -7.8918586410 Total CC2 energy: -7.8919157732 +--------------------------------------------+ ! 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: 417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1504283081 4.0933624881 2 0.2483519982 6.7580016425 3 0.2698072906 7.3418298462 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.741487465096808 @@ 1 2 -7.643563775000190 @@ 1 3 -7.622108482643292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5572 % Double Excitation Contribution : 3.4428 % ||T1||/||T2|| : 5.2958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.878214 | | 1 1 | 2 1 | 2 | | 0.209248 | | 1 1 | 3 1 | 3 | | -0.356871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068957 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089966 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.070395 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.067575 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.058379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196527 Printed all double excitations greater than 0.037110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0748 % Double Excitation Contribution : 3.9252 % ||T1||/||T2|| : 4.9474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.908431 | | 1 1 | 3 1 | 3 | | 0.322326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.054995 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.094038 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.047209 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.058321 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.098122 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.039990 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.056687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196036 Printed all double excitations greater than 0.039624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9348 % Double Excitation Contribution : 4.0652 % ||T1||/||T2|| : 4.8579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.420096 | | 1 1 | 2 1 | 2 | | -0.243923 | | 1 1 | 3 1 | 3 | | 0.825950 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.046538 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.076079 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.046655 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.077367 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.065176 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.073210 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.059393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195893 Printed all double excitations greater than 0.040325 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1311486602 3.5687365813 2 0.2244554612 6.1077437938 3 0.2693821803 7.3302620077 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.760767113009452 @@ 1 2 -7.667460311969005 @@ 1 3 -7.622533592899669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5210 % Double Excitation Contribution (+/-): 0.0000 % / 0.4790 % ||T1||/||T2|| : 14.4146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.829165 | | 1 1 | 2 1 | 2 | | 0.360505 | | 1 1 | 3 1 | 3 | | -0.294187 | | 1 1 | 4 1 | 4 | | -0.205386 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.024251 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027010 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.029009 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014768 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.028438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199520 Printed all double excitations greater than 0.013842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2770 % Double Excitation Contribution (+/-): 0.0000 % / 0.7230 % ||T1||/||T2|| : 11.7177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.306536 | | 1 1 | 2 1 | 2 | | 0.785655 | | 1 1 | 3 1 | 3 | | 0.372643 | | 1 1 | 6 1 | 6 | | -0.321172 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045575 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.017500 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.020807 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022536 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.029824 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.026075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9720 % Double Excitation Contribution (+/-): 0.0000 % / 1.0280 % ||T1||/||T2|| : 9.8122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.440553 | | 1 1 | 3 1 | 3 | | 0.839520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039019 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028980 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024379 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.029103 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039870 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032193 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.035413 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.029169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020278 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1897533360 5.1634509305 2 0.2761440388 7.5142615375 3 0.3551912138 9.6652445857 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.702162437227456 @@ 2 2 -7.615771734391506 @@ 2 3 -7.536724559445630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6881 % Double Excitation Contribution : 4.3119 % ||T1||/||T2|| : 4.7108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.799615 | | 2 1 | 2 1 | 2 | | -0.536221 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072216 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081974 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068983 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.073106 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.057701 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.046887 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044036 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195641 Printed all double excitations greater than 0.041530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6961 % Double Excitation Contribution : 4.3039 % ||T1||/||T2|| : 4.7154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.555006 | | 2 1 | 2 1 | 2 | | 0.773811 | | 2 1 | 4 1 | 4 | | 0.212044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.053866 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.073126 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.041583 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064277 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.060732 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.067763 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.064757 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.065252 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.058916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.195649 Printed all double excitations greater than 0.041492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0886 % Double Excitation Contribution : 3.9114 % ||T1||/||T2|| : 4.9564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.966184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060282 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.084561 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064595 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.097735 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.044444 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039555 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1653189866 4.4985584605 2 0.2653676283 7.2210204893 3 0.3380412846 9.1985712752 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.726596786648205 @@ 2 2 -7.626548144953894 @@ 2 3 -7.553874488565405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4885 % Double Excitation Contribution (+/-): 0.0000 % / 0.5115 % ||T1||/||T2|| : 13.9462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.689781 | | 2 1 | 2 1 | 2 | | -0.627630 | | 2 1 | 3 1 | 3 | | 0.266290 | | 2 1 | 4 1 | 4 | | -0.209982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020780 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.027346 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021245 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027541 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.021767 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016151 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.017094 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9687 % Double Excitation Contribution (+/-): 0.0000 % / 1.0313 % ||T1||/||T2|| : 9.7962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.709415 | | 2 1 | 2 1 | 2 | | 0.621321 | | 2 1 | 4 1 | 4 | | 0.236305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033089 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041697 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031321 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040638 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027770 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022492 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.028048 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.024315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2385 % Double Excitation Contribution (+/-): 0.0000 % / 0.7615 % ||T1||/||T2|| : 11.4158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.345024 | | 2 1 | 3 1 | 3 | | 0.921318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019816 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.020385 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032016 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.035422 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029379 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.031869 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017453 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1897533360 5.1634509305 2 0.2761440388 7.5142615375 3 0.3551912138 9.6652445857 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.702162437227456 @@ 3 2 -7.615771734391507 @@ 3 3 -7.536724559445627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6881 % Double Excitation Contribution : 4.3119 % ||T1||/||T2|| : 4.7108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.799615 | | 3 1 | 2 1 | 2 | | -0.536221 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072216 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081974 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068983 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.073106 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.057701 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.046887 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044036 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195641 Printed all double excitations greater than 0.041530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6961 % Double Excitation Contribution : 4.3039 % ||T1||/||T2|| : 4.7154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.555006 | | 3 1 | 2 1 | 2 | | 0.773811 | | 3 1 | 4 1 | 4 | | 0.212044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.053866 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.073126 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.041583 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064277 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.060732 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.067763 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.064757 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.065252 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.058916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.195649 Printed all double excitations greater than 0.041492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0886 % Double Excitation Contribution : 3.9114 % ||T1||/||T2|| : 4.9564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.966184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060282 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.084561 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064595 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.097735 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.044444 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039555 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1653189866 4.4985584605 2 0.2653676283 7.2210204893 3 0.3380412846 9.1985712752 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.726596786648204 @@ 3 2 -7.626548144953896 @@ 3 3 -7.553874488565405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4885 % Double Excitation Contribution (+/-): 0.0000 % / 0.5115 % ||T1||/||T2|| : 13.9462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.689781 | | 3 1 | 2 1 | 2 | | -0.627630 | | 3 1 | 3 1 | 3 | | 0.266290 | | 3 1 | 4 1 | 4 | | -0.209982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020780 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.027346 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021245 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027541 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.021767 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016151 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.017094 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9687 % Double Excitation Contribution (+/-): 0.0000 % / 1.0313 % ||T1||/||T2|| : 9.7962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.709415 | | 3 1 | 2 1 | 2 | | 0.621321 | | 3 1 | 4 1 | 4 | | 0.236305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033089 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041697 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031321 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040638 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027770 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022492 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.028048 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.024315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2385 % Double Excitation Contribution (+/-): 0.0000 % / 0.7615 % ||T1||/||T2|| : 11.4158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.345024 | | 3 1 | 3 1 | 3 | | 0.921318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019816 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.020385 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032016 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.035422 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029379 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.031869 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017453 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3497250193 9.5165018667 2 0.7159628506 19.4823402072 3 0.7830410778 21.3076316196 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.542190753957843 @@ 4 2 -7.175952922628158 @@ 4 3 -7.108874695430736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5951 % Double Excitation Contribution : 4.4049 % ||T1||/||T2|| : 4.6586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.973944 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.078355 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.089973 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.083026 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.083958 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.067239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041975 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 : 0.0529 % Double Excitation Contribution : 99.9471 % ||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 1 | 1 | | 0.022100 | | 4 1 | 3 1 | 3 | | 0.005729 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004600 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3190 % Double Excitation Contribution : 13.6810 % ||T1||/||T2|| : 2.5119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.688026 | | 4 1 | 3 1 | 3 | | 0.618332 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.185780 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.185801 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.120891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.185816 Printed all double excitations greater than 0.073976 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3502060604 9.5295916624 2 0.7157786291 19.4773272849 3 0.7815278764 21.2664553142 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.541709712800498 @@ 4 2 -7.176137144137413 @@ 4 3 -7.110387896857610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2131 % Double Excitation Contribution (+/-): 0.0000 % / 0.7869 % ||T1||/||T2|| : 11.2289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.991054 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.032931 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.040643 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033629 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.040474 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.033536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017741 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 1 1 | 1 1 | (-) 1 | 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 : 21.2665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0619 % Double Excitation Contribution (+/-): 0.0000 % / 0.9381 % ||T1||/||T2|| : 10.2761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.618077 | | 4 1 | 3 1 | 3 | | -0.775596 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037204 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.037226 | | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.026300 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.024376 | | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 147 | 0.019910 | | 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 167 | -0.019490 | | 4 1 1 1 | 2 13 1 1 | 2 13 | (-) 171 | 0.019732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019371 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -7.8919157732081633 Iter. 1: Coupled cluster CCSD energy : -7.8976407876314951 Iter. 2: Coupled cluster CCSD energy : -7.9004853248224123 Iter. 3: Coupled cluster CCSD energy : -7.9005711427476450 Iter. 4: Coupled cluster CCSD energy : -7.9006155280677293 Iter. 5: Coupled cluster CCSD energy : -7.9006130683412739 Iter. 6: Coupled cluster CCSD energy : -7.9006144142407999 Iter. 7: Coupled cluster CCSD energy : -7.9006171565920038 Iter. 8: Coupled cluster CCSD energy : -7.9006175079433341 Iter. 9: Coupled cluster CCSD energy : -7.9006173778434272 Iter. 10: Coupled cluster CCSD energy : -7.9006173240746680 Iter. 11: Coupled cluster CCSD energy : -7.9006173086239890 Iter. 12: Coupled cluster CCSD energy : -7.9006173218590181 Iter. 13: Coupled cluster CCSD energy : -7.9006173253381418 CCSD energy converged to within 0.10D-07 is -7.900617325338 Final 2-norm of the CC vector function: 9.97418288D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8626400975 Total RSTAR energy: -7.8919157732 Total CCSD energy: -7.9006173253 +--------------------------------------------+ ! 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: 417 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 0.1419909142 3.8637693203 2 0.2401468885 6.5347292509 3 0.2642646215 7.1910061487 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.758626411150297 @@ 1 2 -7.660470436797207 @@ 1 3 -7.636352703838290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5334 % Double Excitation Contribution : 8.4666 % ||T1||/||T2|| : 3.2880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.851178 | | 1 1 | 2 1 | 2 | | 0.213862 | | 1 1 | 3 1 | 3 | | -0.348441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089415 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.127673 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107868 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.118125 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.191346 Printed all double excitations greater than 0.058195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4576 % Double Excitation Contribution : 8.5424 % ||T1||/||T2|| : 3.2721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.875237 | | 1 1 | 3 1 | 3 | | 0.335851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079890 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.115078 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090875 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.152860 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.104579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.191267 Printed all double excitations greater than 0.058455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0456 % Double Excitation Contribution : 7.9544 % ||T1||/||T2|| : 3.4017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.421780 | | 1 1 | 2 1 | 2 | | -0.254441 | | 1 1 | 3 1 | 3 | | 0.798063 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.082583 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.065219 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.101878 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090682 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.111232 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.191881 Printed all double excitations greater than 0.056407 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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 0.1289423252 3.5086991520 2 0.2205478707 6.0014128461 3 0.2635057508 7.1703562267 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.771675000135311 @@ 1 2 -7.680069454646150 @@ 1 3 -7.637111574531794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8095 % Double Excitation Contribution (+/-): 0.0000 % / 1.1905 % ||T1||/||T2|| : 9.1102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.837569 | | 1 1 | 2 1 | 2 | | 0.337646 | | 1 1 | 3 1 | 3 | | -0.307143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034478 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037276 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048393 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047666 | | 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.023929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3382 % Double Excitation Contribution (+/-): 0.0000 % / 1.6618 % ||T1||/||T2|| : 7.6925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.252053 | | 1 1 | 2 1 | 2 | | 0.802913 | | 1 1 | 3 1 | 3 | | 0.372698 | | 1 1 | 6 1 | 6 | | -0.316589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.059126 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034165 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026003 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035732 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041875 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045260 | | 1 1 1 1 | 11 2 1 1 | 11 2 | (-) 57 | -0.025983 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.028519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8333 % Double Excitation Contribution (+/-): 0.0000 % / 2.1667 % ||T1||/||T2|| : 6.7196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.444745 | | 1 1 | 2 1 | 2 | | -0.215234 | | 1 1 | 3 1 | 3 | | 0.825934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.044547 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032102 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040476 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031943 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.051165 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045462 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.056869 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197821 Printed all double excitations greater than 0.029439 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1811035653 4.9280786964 2 0.2697710582 7.3408439146 3 0.3453311889 9.3969396600 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.719513760065227 @@ 2 2 -7.630846267093337 @@ 2 3 -7.555286136467700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7872 % Double Excitation Contribution : 9.2128 % ||T1||/||T2|| : 3.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.768479 | | 2 1 | 2 1 | 2 | | -0.533814 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4486 % Double Excitation Contribution : 8.5514 % ||T1||/||T2|| : 3.2702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.561050 | | 2 1 | 2 1 | 2 | | 0.742450 | | 2 1 | 4 1 | 4 | | 0.206885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059205 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077263 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.090081 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070403 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083160 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091652 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089207 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.102038 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.191258 Printed all double excitations greater than 0.058485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9301 % Double Excitation Contribution : 9.0699 % ||T1||/||T2|| : 3.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.935890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094629 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.125411 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100996 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.153321 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.118476 | | 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.071685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190715 Printed all double excitations greater than 0.060233 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1608921369 4.3780977522 2 0.2604053560 7.0859901938 3 0.3309454188 9.0054829447 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.739725188486148 @@ 2 2 -7.640211969289884 @@ 2 3 -7.569671906492090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4456 % Double Excitation Contribution (+/-): 0.0000 % / 1.5544 % ||T1||/||T2|| : 7.9581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.695206 | | 2 1 | 2 1 | 2 | | -0.621078 | | 2 1 | 3 1 | 3 | | 0.257005 | | 2 1 | 4 1 | 4 | | -0.201182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9137 % Double Excitation Contribution (+/-): 0.0000 % / 2.0863 % ||T1||/||T2|| : 6.8506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.693442 | | 2 1 | 2 1 | 2 | | 0.632366 | | 2 1 | 4 1 | 4 | | 0.238701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039132 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047458 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040647 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.056457 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047176 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031355 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038218 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030483 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040154 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9914 % Double Excitation Contribution (+/-): 0.0000 % / 2.0086 % ||T1||/||T2|| : 6.9847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.322891 | | 2 1 | 3 1 | 3 | | 0.922734 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029725 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050614 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055104 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046760 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.058504 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028345 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1811035653 4.9280786964 2 0.2697710582 7.3408439146 3 0.3453311889 9.3969396600 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.719513760065225 @@ 3 2 -7.630846267093334 @@ 3 3 -7.555286136467700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7872 % Double Excitation Contribution : 9.2128 % ||T1||/||T2|| : 3.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.768479 | | 3 1 | 2 1 | 2 | | -0.533814 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4486 % Double Excitation Contribution : 8.5514 % ||T1||/||T2|| : 3.2702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.561050 | | 3 1 | 2 1 | 2 | | 0.742450 | | 3 1 | 4 1 | 4 | | 0.206885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059205 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077263 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.090081 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070403 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083160 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091652 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089207 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.102038 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.191258 Printed all double excitations greater than 0.058485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9301 % Double Excitation Contribution : 9.0699 % ||T1||/||T2|| : 3.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.935890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094629 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.125411 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100996 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.153321 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.118476 | | 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.071685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190715 Printed all double excitations greater than 0.060233 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1608921369 4.3780977522 2 0.2604053560 7.0859901938 3 0.3309454188 9.0054829447 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.739725188486148 @@ 3 2 -7.640211969289882 @@ 3 3 -7.569671906492092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4456 % Double Excitation Contribution (+/-): 0.0000 % / 1.5544 % ||T1||/||T2|| : 7.9581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.695206 | | 3 1 | 2 1 | 2 | | -0.621078 | | 3 1 | 3 1 | 3 | | 0.257005 | | 3 1 | 4 1 | 4 | | -0.201182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9137 % Double Excitation Contribution (+/-): 0.0000 % / 2.0863 % ||T1||/||T2|| : 6.8506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.693442 | | 3 1 | 2 1 | 2 | | 0.632366 | | 3 1 | 4 1 | 4 | | 0.238701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039132 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047458 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040647 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.056457 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047176 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031355 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038218 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030483 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040154 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9914 % Double Excitation Contribution (+/-): 0.0000 % / 2.0086 % ||T1||/||T2|| : 6.9847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.322891 | | 3 1 | 3 1 | 3 | | 0.922734 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029725 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050614 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055104 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046760 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.058504 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028345 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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 0.3413683412 9.2891050903 2 0.5804908003 15.7959581976 3 0.7099263830 19.3180795680 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.559248984107438 @@ 4 2 -7.320126525026179 @@ 4 3 -7.190690942359567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8203 % Double Excitation Contribution : 9.1797 % ||T1||/||T2|| : 3.1454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.948753 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102173 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.121707 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106441 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.136423 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118054 | | 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | -0.064607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.190599 Printed all double excitations greater than 0.060596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8468 % Double Excitation Contribution : 97.1532 % ||T1||/||T2|| : 0.1712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.057878 | | 4 1 | 2 1 | 2 | | -0.055975 | | 4 1 | 3 1 | 3 | | -0.148063 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.285288 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357947 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.208908 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357948 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.399172 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.240620 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.208909 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.240620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8535 Printed all single excitations greater than 0.033745 Printed all double excitations greater than 0.197133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5325 % Double Excitation Contribution : 92.4675 % ||T1||/||T2|| : 0.2854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.132212 | | 4 1 | 3 1 | 3 | | 0.236573 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.466618 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.241005 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.240950 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.414662 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.203424 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.222619 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.203419 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.222621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8724 Printed all single excitations greater than 0.054891 Printed all double excitations greater than 0.192320 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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 0.3414107336 9.2902586451 2 0.5719574813 15.5637547765 3 0.6956120120 18.9285657204 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.559206591749096 @@ 4 2 -7.328659844000084 @@ 4 3 -7.205005313308126 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 : 97.8408 % Double Excitation Contribution (+/-): 0.0000 % / 2.1592 % ||T1||/||T2|| : 6.7316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984280 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052162 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062286 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053705 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.070060 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061192 | | 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.032988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5638 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 1 1 | 1 1 | (-) 1 | -0.287685 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364476 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.217005 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364476 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.417247 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.254821 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.217005 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.254821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8641 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 : 18.9286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8158 % Double Excitation Contribution (+/-): 0.0000 % / 99.1842 % ||T1||/||T2|| : 0.0907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.069583 | | 4 1 | 3 1 | 3 | | 0.054847 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.505012 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.274598 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.342486 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.505012 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.274598 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.342486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.018064 Printed all double excitations greater than 0.199183 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -7.9006173253381418 Iter. 1: Coupled cluster CC3 energy : -7.9006173242481692 CC3 energy converged to within 0.10D-07 is -7.900617324248 Final 2-norm of the CC vector function: 4.86373851D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8626400975 Total RSTAR energy: -7.9006173253 Total CC3 energy: -7.9006173242 +--------------------------------------------+ ! 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: 417 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= 0.264265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1419909159 3.8637693663 2 0.2401468894 6.5347292737 3 0.2642646217 7.1910061551 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.758626408369906 @@ 1 2 -7.660470434871181 @@ 1 3 -7.636352702514306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5334 % Double Excitation Contribution : 8.4666 % ||T1||/||T2|| : 3.2880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.851178 | | 1 1 | 2 1 | 2 | | 0.213862 | | 1 1 | 3 1 | 3 | | -0.348441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089415 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.127673 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107868 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.118125 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.191346 Printed all double excitations greater than 0.058195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4576 % Double Excitation Contribution : 8.5424 % ||T1||/||T2|| : 3.2721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.875237 | | 1 1 | 3 1 | 3 | | 0.335851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079890 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.115078 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090875 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.152860 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.104579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.191267 Printed all double excitations greater than 0.058455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0456 % Double Excitation Contribution : 7.9544 % ||T1||/||T2|| : 3.4017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.421780 | | 1 1 | 2 1 | 2 | | -0.254441 | | 1 1 | 3 1 | 3 | | 0.798063 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.082583 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.065219 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.101878 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090682 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.111232 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.191881 Printed all double excitations greater than 0.056407 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= 0.264265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141991 3.863769 2 0.240147 6.534729 3 0.264265 7.191006 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 -7.636352702514305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5334 % Double Excitation Contribution : 8.4666 % ||T1||/||T2|| : 3.2880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.851178 | | 1 1 | 2 1 | 2 | | 0.213862 | | 1 1 | 3 1 | 3 | | -0.348441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089415 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.127673 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107868 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.118125 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.191346 Printed all double excitations greater than 0.058195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4576 % Double Excitation Contribution : 8.5424 % ||T1||/||T2|| : 3.2721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.875237 | | 1 1 | 3 1 | 3 | | 0.335851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079890 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.115078 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090875 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.152860 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.104579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.191267 Printed all double excitations greater than 0.058455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0456 % Double Excitation Contribution : 7.9544 % ||T1||/||T2|| : 3.4017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.421780 | | 1 1 | 2 1 | 2 | | -0.254441 | | 1 1 | 3 1 | 3 | | 0.798063 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.082583 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.065219 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.101878 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090682 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.111232 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.191881 Printed all double excitations greater than 0.056407 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= 0.240147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141991 3.863769 2 0.240147 6.534729 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.660470434871181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5334 % Double Excitation Contribution : 8.4666 % ||T1||/||T2|| : 3.2880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.851178 | | 1 1 | 2 1 | 2 | | 0.213862 | | 1 1 | 3 1 | 3 | | -0.348441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089415 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.127673 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107868 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.118125 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.191346 Printed all double excitations greater than 0.058195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4576 % Double Excitation Contribution : 8.5424 % ||T1||/||T2|| : 3.2721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.875237 | | 1 1 | 3 1 | 3 | | 0.335851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079890 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.115078 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090875 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.152860 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.104579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.191267 Printed all double excitations greater than 0.058455 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141991 3.863769 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.758626408369905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5334 % Double Excitation Contribution : 8.4666 % ||T1||/||T2|| : 3.2880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.851178 | | 1 1 | 2 1 | 2 | | 0.213862 | | 1 1 | 3 1 | 3 | | -0.348441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089415 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.127673 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107868 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.118125 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.191346 Printed all double excitations greater than 0.058195 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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= 0.263506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1289423239 3.5086991159 2 0.2205478717 6.0014128725 3 0.2635057522 7.1703562634 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.771675000374220 @@ 1 2 -7.680069452585997 @@ 1 3 -7.637111572093673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8095 % Double Excitation Contribution (+/-): 0.0000 % / 1.1905 % ||T1||/||T2|| : 9.1102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.837569 | | 1 1 | 2 1 | 2 | | 0.337646 | | 1 1 | 3 1 | 3 | | -0.307143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034478 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037276 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048393 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047666 | | 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.023929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3382 % Double Excitation Contribution (+/-): 0.0000 % / 1.6618 % ||T1||/||T2|| : 7.6925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.252053 | | 1 1 | 2 1 | 2 | | 0.802913 | | 1 1 | 3 1 | 3 | | 0.372698 | | 1 1 | 6 1 | 6 | | -0.316589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.059126 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034165 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026003 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035732 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041875 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045260 | | 1 1 1 1 | 11 2 1 1 | 11 2 | (-) 57 | -0.025983 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.028519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8333 % Double Excitation Contribution (+/-): 0.0000 % / 2.1667 % ||T1||/||T2|| : 6.7196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.444745 | | 1 1 | 2 1 | 2 | | -0.215234 | | 1 1 | 3 1 | 3 | | 0.825934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.044547 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032102 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040476 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031943 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.051165 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045462 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.056869 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197821 Printed all double excitations greater than 0.029439 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= 0.263506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128942 3.508699 2 0.220548 6.001413 3 0.263506 7.170356 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 -7.637111572093675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8095 % Double Excitation Contribution (+/-): 0.0000 % / 1.1905 % ||T1||/||T2|| : 9.1102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.837569 | | 1 1 | 2 1 | 2 | | 0.337646 | | 1 1 | 3 1 | 3 | | -0.307143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034478 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037276 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048393 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047666 | | 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.023929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3382 % Double Excitation Contribution (+/-): 0.0000 % / 1.6618 % ||T1||/||T2|| : 7.6925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.252053 | | 1 1 | 2 1 | 2 | | 0.802913 | | 1 1 | 3 1 | 3 | | 0.372698 | | 1 1 | 6 1 | 6 | | -0.316589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.059126 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034165 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026003 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035732 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041875 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045260 | | 1 1 1 1 | 11 2 1 1 | 11 2 | (-) 57 | -0.025983 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.028519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8333 % Double Excitation Contribution (+/-): 0.0000 % / 2.1667 % ||T1||/||T2|| : 6.7196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.444745 | | 1 1 | 2 1 | 2 | | -0.215234 | | 1 1 | 3 1 | 3 | | 0.825934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.044547 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032102 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040476 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031943 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.051165 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045462 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.056869 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197821 Printed all double excitations greater than 0.029439 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= 0.220548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128942 3.508699 2 0.220548 6.001413 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.680069452585997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8095 % Double Excitation Contribution (+/-): 0.0000 % / 1.1905 % ||T1||/||T2|| : 9.1102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.837569 | | 1 1 | 2 1 | 2 | | 0.337646 | | 1 1 | 3 1 | 3 | | -0.307143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034478 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037276 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048393 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047666 | | 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.023929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3382 % Double Excitation Contribution (+/-): 0.0000 % / 1.6618 % ||T1||/||T2|| : 7.6925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.252053 | | 1 1 | 2 1 | 2 | | 0.802913 | | 1 1 | 3 1 | 3 | | 0.372698 | | 1 1 | 6 1 | 6 | | -0.316589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.059126 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034165 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026003 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035732 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041875 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045260 | | 1 1 1 1 | 11 2 1 1 | 11 2 | (-) 57 | -0.025983 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.028519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025782 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128942 3.508699 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.771675000374220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8095 % Double Excitation Contribution (+/-): 0.0000 % / 1.1905 % ||T1||/||T2|| : 9.1102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.837569 | | 1 1 | 2 1 | 2 | | 0.337646 | | 1 1 | 3 1 | 3 | | -0.307143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034478 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037276 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048393 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047666 | | 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.023929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021822 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.345331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1811035652 4.9280786937 2 0.2697710581 7.3408439102 3 0.3453311887 9.3969396542 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.719513759077205 @@ 2 2 -7.630846266165267 @@ 2 3 -7.555286135591968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7872 % Double Excitation Contribution : 9.2128 % ||T1||/||T2|| : 3.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.768479 | | 2 1 | 2 1 | 2 | | -0.533814 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4486 % Double Excitation Contribution : 8.5514 % ||T1||/||T2|| : 3.2702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.561050 | | 2 1 | 2 1 | 2 | | 0.742450 | | 2 1 | 4 1 | 4 | | 0.206885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059205 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077263 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.090081 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070403 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083160 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091652 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089207 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.102038 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.191258 Printed all double excitations greater than 0.058485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9301 % Double Excitation Contribution : 9.0699 % ||T1||/||T2|| : 3.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.935890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094629 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.125411 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100996 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.153321 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.118476 | | 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.071685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190715 Printed all double excitations greater than 0.060233 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= 0.345331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181104 4.928079 2 0.269771 7.340844 3 0.345331 9.396940 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 -7.555286135591969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7872 % Double Excitation Contribution : 9.2128 % ||T1||/||T2|| : 3.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.768479 | | 2 1 | 2 1 | 2 | | -0.533814 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4486 % Double Excitation Contribution : 8.5514 % ||T1||/||T2|| : 3.2702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.561050 | | 2 1 | 2 1 | 2 | | 0.742450 | | 2 1 | 4 1 | 4 | | 0.206885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059205 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077263 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.090081 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070403 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083160 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091652 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089207 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.102038 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.191258 Printed all double excitations greater than 0.058485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9301 % Double Excitation Contribution : 9.0699 % ||T1||/||T2|| : 3.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.935890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094629 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.125411 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100996 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.153321 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.118476 | | 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.071685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190715 Printed all double excitations greater than 0.060233 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= 0.269771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181104 4.928079 2 0.269771 7.340844 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.630846266165267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7872 % Double Excitation Contribution : 9.2128 % ||T1||/||T2|| : 3.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.768479 | | 2 1 | 2 1 | 2 | | -0.533814 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4486 % Double Excitation Contribution : 8.5514 % ||T1||/||T2|| : 3.2702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.561050 | | 2 1 | 2 1 | 2 | | 0.742450 | | 2 1 | 4 1 | 4 | | 0.206885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059205 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077263 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.090081 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070403 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083160 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091652 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089207 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.102038 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.191258 Printed all double excitations greater than 0.058485 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181104 4.928079 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.719513759077204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7872 % Double Excitation Contribution : 9.2128 % ||T1||/||T2|| : 3.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.768479 | | 2 1 | 2 1 | 2 | | -0.533814 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060705 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.330945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1608921374 4.3780977679 2 0.2604053573 7.0859902280 3 0.3309454201 9.0054829794 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.739725186821594 @@ 2 2 -7.640211966942651 @@ 2 3 -7.569671904128696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4456 % Double Excitation Contribution (+/-): 0.0000 % / 1.5544 % ||T1||/||T2|| : 7.9581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.695206 | | 2 1 | 2 1 | 2 | | -0.621078 | | 2 1 | 3 1 | 3 | | 0.257005 | | 2 1 | 4 1 | 4 | | -0.201182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9137 % Double Excitation Contribution (+/-): 0.0000 % / 2.0863 % ||T1||/||T2|| : 6.8506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.693442 | | 2 1 | 2 1 | 2 | | 0.632366 | | 2 1 | 4 1 | 4 | | 0.238701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039132 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047458 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040647 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.056457 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047176 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031355 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038218 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030483 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040154 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9914 % Double Excitation Contribution (+/-): 0.0000 % / 2.0086 % ||T1||/||T2|| : 6.9847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.322891 | | 2 1 | 3 1 | 3 | | 0.922734 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029725 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050614 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055104 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046760 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.058504 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028345 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= 0.330945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160892 4.378098 2 0.260405 7.085990 3 0.330945 9.005483 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 -7.569671904128696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4456 % Double Excitation Contribution (+/-): 0.0000 % / 1.5544 % ||T1||/||T2|| : 7.9581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.695206 | | 2 1 | 2 1 | 2 | | -0.621078 | | 2 1 | 3 1 | 3 | | 0.257005 | | 2 1 | 4 1 | 4 | | -0.201182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9137 % Double Excitation Contribution (+/-): 0.0000 % / 2.0863 % ||T1||/||T2|| : 6.8506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.693442 | | 2 1 | 2 1 | 2 | | 0.632366 | | 2 1 | 4 1 | 4 | | 0.238701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039132 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047458 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040647 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.056457 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047176 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031355 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038218 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030483 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040154 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9914 % Double Excitation Contribution (+/-): 0.0000 % / 2.0086 % ||T1||/||T2|| : 6.9847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.322891 | | 2 1 | 3 1 | 3 | | 0.922734 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029725 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050614 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055104 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046760 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.058504 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028345 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= 0.260405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160892 4.378098 2 0.260405 7.085990 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.640211966942651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4456 % Double Excitation Contribution (+/-): 0.0000 % / 1.5544 % ||T1||/||T2|| : 7.9581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.695206 | | 2 1 | 2 1 | 2 | | -0.621078 | | 2 1 | 3 1 | 3 | | 0.257005 | | 2 1 | 4 1 | 4 | | -0.201182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9137 % Double Excitation Contribution (+/-): 0.0000 % / 2.0863 % ||T1||/||T2|| : 6.8506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.693442 | | 2 1 | 2 1 | 2 | | 0.632366 | | 2 1 | 4 1 | 4 | | 0.238701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039132 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047458 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040647 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.056457 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047176 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031355 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038218 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030483 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040154 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028888 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160892 4.378098 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.739725186821594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4456 % Double Excitation Contribution (+/-): 0.0000 % / 1.5544 % ||T1||/||T2|| : 7.9581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.695206 | | 2 1 | 2 1 | 2 | | -0.621078 | | 2 1 | 3 1 | 3 | | 0.257005 | | 2 1 | 4 1 | 4 | | -0.201182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024936 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.345331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1811035652 4.9280786937 2 0.2697710581 7.3408439102 3 0.3453311887 9.3969396542 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.719513759077204 @@ 3 2 -7.630846266165268 @@ 3 3 -7.555286135591969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7872 % Double Excitation Contribution : 9.2128 % ||T1||/||T2|| : 3.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.768479 | | 3 1 | 2 1 | 2 | | -0.533814 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4486 % Double Excitation Contribution : 8.5514 % ||T1||/||T2|| : 3.2702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.561050 | | 3 1 | 2 1 | 2 | | 0.742450 | | 3 1 | 4 1 | 4 | | 0.206885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059205 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077263 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.090081 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070403 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083160 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091652 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089207 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.102038 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.191258 Printed all double excitations greater than 0.058485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9301 % Double Excitation Contribution : 9.0699 % ||T1||/||T2|| : 3.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.935890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094629 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.125411 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100996 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.153321 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.118476 | | 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.071685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190715 Printed all double excitations greater than 0.060233 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= 0.345331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181104 4.928079 2 0.269771 7.340844 3 0.345331 9.396940 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 -7.555286135591969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7872 % Double Excitation Contribution : 9.2128 % ||T1||/||T2|| : 3.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.768479 | | 3 1 | 2 1 | 2 | | -0.533814 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4486 % Double Excitation Contribution : 8.5514 % ||T1||/||T2|| : 3.2702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.561050 | | 3 1 | 2 1 | 2 | | 0.742450 | | 3 1 | 4 1 | 4 | | 0.206885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059205 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077263 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.090081 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070403 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083160 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091652 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089207 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.102038 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.191258 Printed all double excitations greater than 0.058485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9301 % Double Excitation Contribution : 9.0699 % ||T1||/||T2|| : 3.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.935890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094629 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.125411 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100996 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.153321 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.118476 | | 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.071685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190715 Printed all double excitations greater than 0.060233 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= 0.269771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181104 4.928079 2 0.269771 7.340844 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.630846266165268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7872 % Double Excitation Contribution : 9.2128 % ||T1||/||T2|| : 3.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.768479 | | 3 1 | 2 1 | 2 | | -0.533814 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4486 % Double Excitation Contribution : 8.5514 % ||T1||/||T2|| : 3.2702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.561050 | | 3 1 | 2 1 | 2 | | 0.742450 | | 3 1 | 4 1 | 4 | | 0.206885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059205 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077263 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.090081 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070403 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083160 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091652 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089207 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.102038 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.191258 Printed all double excitations greater than 0.058485 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181104 4.928079 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.719513759077204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7872 % Double Excitation Contribution : 9.2128 % ||T1||/||T2|| : 3.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.768479 | | 3 1 | 2 1 | 2 | | -0.533814 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060705 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.330945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1608921374 4.3780977679 2 0.2604053573 7.0859902280 3 0.3309454201 9.0054829794 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.739725186821592 @@ 3 2 -7.640211966942651 @@ 3 3 -7.569671904128697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4456 % Double Excitation Contribution (+/-): 0.0000 % / 1.5544 % ||T1||/||T2|| : 7.9581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.695206 | | 3 1 | 2 1 | 2 | | -0.621078 | | 3 1 | 3 1 | 3 | | 0.257005 | | 3 1 | 4 1 | 4 | | -0.201182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9137 % Double Excitation Contribution (+/-): 0.0000 % / 2.0863 % ||T1||/||T2|| : 6.8506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.693442 | | 3 1 | 2 1 | 2 | | 0.632366 | | 3 1 | 4 1 | 4 | | 0.238701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039132 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047458 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040647 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.056457 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047176 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031355 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038218 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030483 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040154 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9914 % Double Excitation Contribution (+/-): 0.0000 % / 2.0086 % ||T1||/||T2|| : 6.9847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.322891 | | 3 1 | 3 1 | 3 | | 0.922734 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029725 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050614 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055104 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046760 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.058504 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028345 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= 0.330945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160892 4.378098 2 0.260405 7.085990 3 0.330945 9.005483 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 -7.569671904128697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4456 % Double Excitation Contribution (+/-): 0.0000 % / 1.5544 % ||T1||/||T2|| : 7.9581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.695206 | | 3 1 | 2 1 | 2 | | -0.621078 | | 3 1 | 3 1 | 3 | | 0.257005 | | 3 1 | 4 1 | 4 | | -0.201182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9137 % Double Excitation Contribution (+/-): 0.0000 % / 2.0863 % ||T1||/||T2|| : 6.8506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.693442 | | 3 1 | 2 1 | 2 | | 0.632366 | | 3 1 | 4 1 | 4 | | 0.238701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039132 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047458 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040647 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.056457 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047176 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031355 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038218 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030483 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040154 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9914 % Double Excitation Contribution (+/-): 0.0000 % / 2.0086 % ||T1||/||T2|| : 6.9847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.322891 | | 3 1 | 3 1 | 3 | | 0.922734 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029725 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050614 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055104 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046760 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.058504 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028345 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= 0.260405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160892 4.378098 2 0.260405 7.085990 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.640211966942650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4456 % Double Excitation Contribution (+/-): 0.0000 % / 1.5544 % ||T1||/||T2|| : 7.9581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.695206 | | 3 1 | 2 1 | 2 | | -0.621078 | | 3 1 | 3 1 | 3 | | 0.257005 | | 3 1 | 4 1 | 4 | | -0.201182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9137 % Double Excitation Contribution (+/-): 0.0000 % / 2.0863 % ||T1||/||T2|| : 6.8506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.693442 | | 3 1 | 2 1 | 2 | | 0.632366 | | 3 1 | 4 1 | 4 | | 0.238701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039132 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047458 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040647 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.056457 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047176 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031355 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038218 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030483 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040154 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028888 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160892 4.378098 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.739725186821592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4456 % Double Excitation Contribution (+/-): 0.0000 % / 1.5544 % ||T1||/||T2|| : 7.9581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.695206 | | 3 1 | 2 1 | 2 | | -0.621078 | | 3 1 | 3 1 | 3 | | 0.257005 | | 3 1 | 4 1 | 4 | | -0.201182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024936 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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= 0.709926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3413683410 9.2891050847 2 0.5804907992 15.7959581682 3 0.7099263819 19.3180795386 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.559248983225944 @@ 4 2 -7.320126525019604 @@ 4 3 -7.190690942350389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8203 % Double Excitation Contribution : 9.1797 % ||T1||/||T2|| : 3.1454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.948753 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102173 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.121707 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106441 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.136423 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118054 | | 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | -0.064607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.190599 Printed all double excitations greater than 0.060596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8468 % Double Excitation Contribution : 97.1532 % ||T1||/||T2|| : 0.1712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.057878 | | 4 1 | 2 1 | 2 | | -0.055975 | | 4 1 | 3 1 | 3 | | -0.148063 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.285288 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357947 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.208908 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357948 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.399172 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.240620 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.208909 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.240620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8535 Printed all single excitations greater than 0.033745 Printed all double excitations greater than 0.197133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5325 % Double Excitation Contribution : 92.4675 % ||T1||/||T2|| : 0.2854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.132212 | | 4 1 | 3 1 | 3 | | 0.236573 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.466618 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.241005 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.240950 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.414662 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.203424 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.222619 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.203419 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.222621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8724 Printed all single excitations greater than 0.054891 Printed all double excitations greater than 0.192320 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= 0.709926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341368 9.289105 2 0.580491 15.795958 3 0.709926 19.318080 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.190690942350388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8203 % Double Excitation Contribution : 9.1797 % ||T1||/||T2|| : 3.1454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.948753 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102173 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.121707 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106441 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.136423 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118054 | | 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | -0.064607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.190599 Printed all double excitations greater than 0.060596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8468 % Double Excitation Contribution : 97.1532 % ||T1||/||T2|| : 0.1712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.057878 | | 4 1 | 2 1 | 2 | | -0.055975 | | 4 1 | 3 1 | 3 | | -0.148063 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.285288 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357947 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.208908 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357948 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.399172 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.240620 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.208909 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.240620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8535 Printed all single excitations greater than 0.033745 Printed all double excitations greater than 0.197133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5325 % Double Excitation Contribution : 92.4675 % ||T1||/||T2|| : 0.2854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.132212 | | 4 1 | 3 1 | 3 | | 0.236573 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.466618 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.241005 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.240950 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.414662 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.203424 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.222619 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.203419 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.222621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8724 Printed all single excitations greater than 0.054891 Printed all double excitations greater than 0.192320 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= 0.580491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341368 9.289105 2 0.580491 15.795958 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.320126525019604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8203 % Double Excitation Contribution : 9.1797 % ||T1||/||T2|| : 3.1454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.948753 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102173 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.121707 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106441 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.136423 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118054 | | 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | -0.064607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.190599 Printed all double excitations greater than 0.060596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8468 % Double Excitation Contribution : 97.1532 % ||T1||/||T2|| : 0.1712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.057878 | | 4 1 | 2 1 | 2 | | -0.055975 | | 4 1 | 3 1 | 3 | | -0.148063 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.285288 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357947 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.208908 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357948 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.399172 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.240620 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.208909 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.240620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8535 Printed all single excitations greater than 0.033745 Printed all double excitations greater than 0.197133 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341368 9.289105 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.559248983225944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8203 % Double Excitation Contribution : 9.1797 % ||T1||/||T2|| : 3.1454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.948753 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102173 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.121707 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106441 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.136423 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118054 | | 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | -0.064607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.190599 Printed all double excitations greater than 0.060596 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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= 0.695612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3414107348 9.2902586794 2 0.5719574802 15.5637547468 3 0.6956120110 18.9285656911 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.559206589398390 @@ 4 2 -7.328659844000081 @@ 4 3 -7.205005313296608 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 : 97.8408 % Double Excitation Contribution (+/-): 0.0000 % / 2.1592 % ||T1||/||T2|| : 6.7316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984280 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052162 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062286 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053705 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.070060 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061192 | | 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.032988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5638 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 1 1 | 1 1 | (-) 1 | -0.287685 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364476 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.217005 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364476 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.417247 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.254821 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.217005 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.254821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8641 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 : 18.9286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8158 % Double Excitation Contribution (+/-): 0.0000 % / 99.1842 % ||T1||/||T2|| : 0.0907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.069583 | | 4 1 | 3 1 | 3 | | 0.054847 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.505012 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.274598 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.342486 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.505012 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.274598 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.342486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.018064 Printed all double excitations greater than 0.199183 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= 0.695612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341411 9.290259 2 0.571957 15.563755 3 0.695612 18.928566 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.205005313296608 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 : 97.8408 % Double Excitation Contribution (+/-): 0.0000 % / 2.1592 % ||T1||/||T2|| : 6.7316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984280 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052162 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062286 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053705 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.070060 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061192 | | 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.032988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5638 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 1 1 | 1 1 | (-) 1 | -0.287685 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364476 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.217005 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364476 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.417247 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.254821 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.217005 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.254821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8641 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 : 18.9286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8158 % Double Excitation Contribution (+/-): 0.0000 % / 99.1842 % ||T1||/||T2|| : 0.0907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.069583 | | 4 1 | 3 1 | 3 | | 0.054847 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.505012 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.274598 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.342486 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.505012 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.274598 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.342486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.018064 Printed all double excitations greater than 0.199183 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= 0.571957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341411 9.290259 2 0.571957 15.563755 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.328659844000082 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 : 97.8408 % Double Excitation Contribution (+/-): 0.0000 % / 2.1592 % ||T1||/||T2|| : 6.7316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984280 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052162 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062286 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053705 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.070060 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061192 | | 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.032988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5638 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 1 1 | 1 1 | (-) 1 | -0.287685 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364476 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.217005 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364476 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.417247 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.254821 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.217005 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.254821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8641 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= 0.341411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341411 9.290259 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.559206589398390 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 : 97.8408 % Double Excitation Contribution (+/-): 0.0000 % / 2.1592 % ||T1||/||T2|| : 6.7316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984280 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052162 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062286 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053705 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.070060 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061192 | | 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.032988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029388 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8626400975 Total MP2 energy: -7.8918586410 Total CC2 energy: -7.8919157732 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1504283 | 4.09336 | 33015.197 | 96.56 | | ^1A1 | 2 | 0.2483520 | 6.75800 | 54506.963 | 96.07 | | ^1A1 | 3 | 0.2698073 | 7.34183 | 59215.855 | 95.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1311487 | 3.56874 | 28783.804 | 99.52 | | ^3A1 | 2 | 0.2244555 | 6.10774 | 49262.279 | 99.28 | | ^3A1 | 3 | 0.2693822 | 7.33026 | 59122.554 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1897533 | 5.16345 | 41646.043 | 95.69 | | ^1B1 | 2 | 0.2761440 | 7.51426 | 60606.611 | 95.70 | | ^1B1 | 3 | 0.3551912 | 9.66524 | 77955.460 | 96.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1653190 | 4.49856 | 36283.323 | 99.49 | | ^3B1 | 2 | 0.2653676 | 7.22102 | 58241.462 | 98.97 | | ^3B1 | 3 | 0.3380413 | 9.19857 | 74191.486 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1897533 | 5.16345 | 41646.043 | 95.69 | | ^1B2 | 2 | 0.2761440 | 7.51426 | 60606.611 | 95.70 | | ^1B2 | 3 | 0.3551912 | 9.66524 | 77955.460 | 96.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1653190 | 4.49856 | 36283.323 | 99.49 | | ^3B2 | 2 | 0.2653676 | 7.22102 | 58241.462 | 98.97 | | ^3B2 | 3 | 0.3380413 | 9.19857 | 74191.486 | 99.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3497250 | 9.51650 | 76755.769 | 95.60 | | ^1A2 | 2 | 0.7159629 | 19.48234 | 157135.681 | 0.05 | | ^1A2 | 3 | 0.7830411 | 21.30763 | 171857.650 | 86.32 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3502061 | 9.52959 | 76861.345 | 99.21 | | ^3A2 | 2 | 0.7157786 | 19.47733 | 157095.249 | 0.00 | | ^3A2 | 3 | 0.7815279 | 21.26646 | 171525.541 | 99.06 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7414874651 2 ^1A1 -7.6435637750 3 ^1A1 -7.6221084826 1 ^3A1 -7.7607671130 2 ^3A1 -7.6674603120 3 ^3A1 -7.6225335929 1 ^1B1 -7.7021624372 2 ^1B1 -7.6157717344 3 ^1B1 -7.5367245594 1 ^3B1 -7.7265967866 2 ^3B1 -7.6265481450 3 ^3B1 -7.5538744886 1 ^1B2 -7.7021624372 2 ^1B2 -7.6157717344 3 ^1B2 -7.5367245594 1 ^3B2 -7.7265967866 2 ^3B2 -7.6265481450 3 ^3B2 -7.5538744886 1 ^1A2 -7.5421907540 2 ^1A2 -7.1759529226 3 ^1A2 -7.1088746954 1 ^3A2 -7.5417097128 2 ^3A2 -7.1761371441 3 ^3A2 -7.1103878969 Total SCF energy: -7.8626400975 Total RSTAR energy: -7.8919157732 Total CCSD energy: -7.9006173253 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1419909 | 3.86377 | 31163.403 | 91.53 | | ^1A1 | 2 | 0.2401469 | 6.53473 | 52706.149 | 91.46 | | ^1A1 | 3 | 0.2642646 | 7.19101 | 57999.380 | 92.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1289423 | 3.50870 | 28299.569 | 98.81 | | ^3A1 | 2 | 0.2205479 | 6.00141 | 48404.662 | 98.34 | | ^3A1 | 3 | 0.2635058 | 7.17036 | 57832.827 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1811036 | 4.92808 | 39747.638 | 90.79 | | ^1B1 | 2 | 0.2697711 | 7.34084 | 59207.903 | 91.45 | | ^1B1 | 3 | 0.3453312 | 9.39694 | 75791.435 | 90.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1608921 | 4.37810 | 35311.742 | 98.45 | | ^3B1 | 2 | 0.2604054 | 7.08599 | 57152.369 | 97.91 | | ^3B1 | 3 | 0.3309454 | 9.00548 | 72634.123 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1811036 | 4.92808 | 39747.638 | 90.79 | | ^1B2 | 2 | 0.2697711 | 7.34084 | 59207.903 | 91.45 | | ^1B2 | 3 | 0.3453312 | 9.39694 | 75791.435 | 90.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1608921 | 4.37810 | 35311.742 | 98.45 | | ^3B2 | 2 | 0.2604054 | 7.08599 | 57152.369 | 97.91 | | ^3B2 | 3 | 0.3309454 | 9.00548 | 72634.123 | 97.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3413683 | 9.28911 | 74921.690 | 90.82 | | ^1A2 | 2 | 0.5804908 | 15.79596 | 127403.003 | 2.85 | | ^1A2 | 3 | 0.7099264 | 19.31808 | 155810.830 | 7.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3414107 | 9.29026 | 74930.994 | 97.84 | | ^3A2 | 2 | 0.5719575 | 15.56375 | 125530.156 | 0.00 | | ^3A2 | 3 | 0.6956120 | 18.92857 | 152669.189 | 0.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7586264112 2 ^1A1 -7.6604704368 3 ^1A1 -7.6363527038 1 ^3A1 -7.7716750001 2 ^3A1 -7.6800694546 3 ^3A1 -7.6371115745 1 ^1B1 -7.7195137601 2 ^1B1 -7.6308462671 3 ^1B1 -7.5552861365 1 ^3B1 -7.7397251885 2 ^3B1 -7.6402119693 3 ^3B1 -7.5696719065 1 ^1B2 -7.7195137601 2 ^1B2 -7.6308462671 3 ^1B2 -7.5552861365 1 ^3B2 -7.7397251885 2 ^3B2 -7.6402119693 3 ^3B2 -7.5696719065 1 ^1A2 -7.5592489841 2 ^1A2 -7.3201265250 3 ^1A2 -7.1906909424 1 ^3A2 -7.5592065917 2 ^3A2 -7.3286598440 3 ^3A2 -7.2050053133 Total SCF energy: -7.8626400975 Total RSTAR energy: -7.9006173253 Total CC3 energy: -7.9006173242 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1419909 | 3.86377 | 31163.404 | 91.53 | | ^1A1 | 2 | 0.2401469 | 6.53473 | 52706.150 | 91.46 | | ^1A1 | 3 | 0.2642646 | 7.19101 | 57999.380 | 92.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1289423 | 3.50870 | 28299.569 | 98.81 | | ^3A1 | 2 | 0.2205479 | 6.00141 | 48404.662 | 98.34 | | ^3A1 | 3 | 0.2635058 | 7.17036 | 57832.827 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1811036 | 4.92808 | 39747.638 | 90.79 | | ^1B1 | 2 | 0.2697711 | 7.34084 | 59207.903 | 91.45 | | ^1B1 | 3 | 0.3453312 | 9.39694 | 75791.435 | 90.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1608921 | 4.37810 | 35311.742 | 98.45 | | ^3B1 | 2 | 0.2604054 | 7.08599 | 57152.369 | 97.91 | | ^3B1 | 3 | 0.3309454 | 9.00548 | 72634.123 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1811036 | 4.92808 | 39747.638 | 90.79 | | ^1B2 | 2 | 0.2697711 | 7.34084 | 59207.903 | 91.45 | | ^1B2 | 3 | 0.3453312 | 9.39694 | 75791.435 | 90.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1608921 | 4.37810 | 35311.742 | 98.45 | | ^3B2 | 2 | 0.2604054 | 7.08599 | 57152.369 | 97.91 | | ^3B2 | 3 | 0.3309454 | 9.00548 | 72634.123 | 97.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3413683 | 9.28911 | 74921.690 | 90.82 | | ^1A2 | 2 | 0.5804908 | 15.79596 | 127403.003 | 2.85 | | ^1A2 | 3 | 0.7099264 | 19.31808 | 155810.830 | 7.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3414107 | 9.29026 | 74930.994 | 97.84 | | ^3A2 | 2 | 0.5719575 | 15.56375 | 125530.156 | 0.00 | | ^3A2 | 3 | 0.6956120 | 18.92857 | 152669.188 | 0.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7586264084 2 ^1A1 -7.6604704349 3 ^1A1 -7.6363527025 1 ^3A1 -7.7716750004 2 ^3A1 -7.6800694526 3 ^3A1 -7.6371115721 1 ^1B1 -7.7195137591 2 ^1B1 -7.6308462662 3 ^1B1 -7.5552861356 1 ^3B1 -7.7397251868 2 ^3B1 -7.6402119669 3 ^3B1 -7.5696719041 1 ^1B2 -7.7195137591 2 ^1B2 -7.6308462662 3 ^1B2 -7.5552861356 1 ^3B2 -7.7397251868 2 ^3B2 -7.6402119669 3 ^3B2 -7.5696719041 1 ^1A2 -7.5592489832 2 ^1A2 -7.3201265250 3 ^1A2 -7.1906909424 1 ^3A2 -7.5592065894 2 ^3A2 -7.3286598440 3 ^3A2 -7.2050053133 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 276.734 44.590 Date and time (Linux) : Wed Oct 9 17:26:22 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 37 seconds Total wall time used in DALTON: 44.70 seconds Date and time (Linux) : Wed Oct 9 17:26:22 2019 Host name : nazare062.cluster