************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:22:53 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 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.000 ******************************************************************* *********** 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 -0.25120796 Isotope 1 1 : 0.00000000 0.00000000 1.74879204 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 -0.2512079643 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.7487920357 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 : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.987087 0.000000 1.000000 0.000000 IC 0.987087 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 511990.19 MHz ( 17.078155 cm-1) @ Nuclear repulsion energy : 1.500000000000 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 0.99516814 2.52946495 8.43738688 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 0.29 seconds Total CPU time used in HERMIT: 0.31 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 -2.513478 -0.562599 -0.161722 -0.066201 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:22:53 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 -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 -7.87952617385 7.46D-01 -7.88D+00 2 0 0 0 Virial theorem: -V/T = 1.922041 @ MULPOP Li 0.58; H -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.90898584252 1.50D-01 -2.95D-02 2 0 0 0 Virial theorem: -V/T = 1.947904 @ MULPOP Li 0.17; H -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.91200541842 3.63D-02 -3.02D-03 2 0 0 0 Virial theorem: -V/T = 1.951244 @ MULPOP Li 0.06; H -0.06; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.91243286700 9.85D-03 -4.27D-04 2 0 0 0 Virial theorem: -V/T = 1.951851 @ MULPOP Li 0.04; H -0.04; ----------------------------------------------------------------------------- @ 5 -7.91248755263 1.99D-03 -5.47D-05 2 0 0 0 Virial theorem: -V/T = 1.952000 @ MULPOP Li 0.05; H -0.05; ----------------------------------------------------------------------------- @ 6 -7.91249005149 3.18D-04 -2.50D-06 2 0 0 0 Virial theorem: -V/T = 1.952047 @ MULPOP Li 0.05; H -0.05; ----------------------------------------------------------------------------- @ 7 -7.91249010270 2.55D-05 -5.12D-08 2 0 0 0 Virial theorem: -V/T = 1.952057 @ MULPOP Li 0.05; H -0.05; ----------------------------------------------------------------------------- @ 8 -7.91249010290 2.96D-06 -1.95D-10 2 0 0 0 Virial theorem: -V/T = 1.952057 @ MULPOP Li 0.05; H -0.05; ----------------------------------------------------------------------------- @ 9 -7.91249010290 4.65D-07 -3.33D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.912490102900 4.65D-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 -2.42239347 -0.32181924 0.00633603 0.06607455 0.10861290 0.20734779 0.23532865 0.25690778 0.38742843 0.51756420 0.63795635 0.73566650 0.78708708 0.79647621 1.03281654 1.33602054 1.45336008 1.93076674 2.82539316 3.76770856 4.24993706 4.75855231 2 B1 0.03704852 0.12809589 0.23851701 0.37720167 0.72723678 0.73181058 0.76735663 0.95520039 1.60304307 3.75952408 4.64094737 3 B2 0.03704852 0.12809589 0.23851701 0.37720167 0.72723678 0.73181058 0.76735663 0.95520039 1.60304307 3.75952408 4.64094737 4 A2 0.23532865 0.73566650 0.78708708 3.76770856 E(LUMO) : 0.00633603 au (symmetry 1) - E(HOMO) : -0.32181924 au (symmetry 1) ------------------------------------------ gap : 0.32815526 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.190 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.912490102900 @ Nuclear repulsion: 1.500000000000 @ Electronic energy: -9.412490102900 @ Final gradient norm: 0.000000464836 Date and time (Linux) : Wed Oct 9 17:22:53 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 -0.0106 -0.0270 0.0074 0.0556 -0.0901 -0.0000 2 Li :s -0.0333 1.0339 0.1118 0.0364 0.9094 -0.6816 -0.0000 3 Li :s -0.0314 -0.1618 -0.2944 1.5631 0.9536 0.1658 0.0000 4 Li :s 0.0153 -0.4504 1.1490 -1.0079 -2.8622 0.9826 -0.0000 5 Li :pz -0.1311 1.1661 -0.3333 0.4258 -0.8811 0.3009 0.0000 6 Li :pz 0.0645 -0.5075 0.1386 1.3195 -0.3281 -0.6985 -0.0000 7 Li :pz 0.0511 -0.4454 -0.4196 -1.5876 0.7752 0.2777 -0.0000 8 Li :dxx 0.0061 -0.0225 0.0229 0.0088 -0.0269 0.1665 0.1250 9 Li :dyy 0.0061 -0.0225 0.0229 0.0088 -0.0269 0.1665 -0.1250 10 Li :dzz -0.0017 0.0272 0.0199 -0.0358 -0.1015 -0.0421 -0.0000 11 Li :dxx 0.0046 -0.0268 -0.0858 -0.0450 0.2911 -0.4197 -0.5840 12 Li :dyy 0.0046 -0.0268 -0.0858 -0.0450 0.2911 -0.4197 0.5840 13 Li :dzz 0.0044 -0.0140 -0.0189 0.3031 0.4326 0.6444 0.0000 14 Li :fxxz 0.0028 -0.0102 -0.0007 -0.0026 0.0268 0.1021 0.0238 15 Li :fyyz 0.0028 -0.0102 -0.0007 -0.0026 0.0268 0.1021 -0.0238 16 Li :fzzz 0.0007 0.0022 0.0018 0.0124 0.0167 0.0961 0.0000 17 H :s 0.0375 0.8577 -0.1161 0.0811 -0.0617 0.2829 -0.0000 18 H :s 0.0175 -0.2169 0.0032 0.2331 0.2488 0.0622 -0.0000 19 H :s -0.0030 -0.1422 -0.1455 -1.6126 0.0223 -1.1858 -0.0000 21 H :pz -0.0065 -0.0121 0.0062 -0.0190 -0.0730 -0.1257 0.0000 24 H :dzz -0.0001 0.0070 -0.0005 -0.0079 -0.0010 0.0159 0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0355 0.1181 -0.1306 0.1332 -0.0000 2 Li :s -0.2158 -0.5706 -0.3266 0.4686 -0.0000 3 Li :s 6.4476 0.5939 9.6528 2.7895 0.0000 4 Li :s -0.5350 -1.8237 0.2734 -0.6157 0.0000 5 Li :pz -0.3639 -0.0830 4.4406 1.8358 0.0000 6 Li :pz 4.6826 -0.1645 1.0050 0.6714 -0.0000 7 Li :pz -0.9319 0.1618 -2.0010 -1.0241 -0.0000 8 Li :dxx 0.0917 -0.0744 0.2406 -0.5189 0.6059 9 Li :dyy 0.0917 -0.0744 0.2406 -0.5189 -0.6059 10 Li :dzz -0.1043 -0.4095 -0.0810 0.3853 -0.0000 11 Li :dxx -0.3523 0.6974 -0.6874 0.1893 -0.3888 12 Li :dyy -0.3523 0.6974 -0.6874 0.1893 0.3888 13 Li :dzz 1.2552 1.0268 1.2052 -0.1196 0.0000 14 Li :fxxz 0.0671 0.1309 0.4237 -0.0457 -0.2798 15 Li :fyyz 0.0671 0.1309 0.4237 -0.0457 0.2798 16 Li :fzzz 0.0942 0.0865 0.3451 -0.1518 0.0000 17 H :s -0.6939 -0.3806 -0.3392 0.0831 -0.0000 18 H :s 1.1078 0.9104 1.5819 0.7082 0.0000 19 H :s -7.7434 -0.9190 -12.6650 -3.2016 -0.0000 20 H :pz 0.0029 0.0181 -0.0241 -0.0276 -0.0000 21 H :pz -0.0303 -0.1843 -0.1015 0.3280 0.0000 22 H :dxx -0.0339 -0.0194 -0.0405 -0.0431 0.0038 23 H :dyy -0.0339 -0.0194 -0.0405 -0.0431 -0.0038 24 H :dzz -0.0363 -0.0129 -0.0440 -0.0555 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3586 -0.3126 0.0878 -3.5874 1.2983 -0.2320 -0.0000 2 Li :px -0.5005 -1.6093 0.1472 4.0467 -0.7900 0.0811 0.0000 3 Li :px 1.0167 1.2453 -0.1059 0.6170 -0.4707 0.1020 0.0000 4 Li :dxz 0.0271 -0.0205 -0.3360 0.0880 1.4743 0.7373 -0.0000 5 Li :dxz -0.0920 0.1879 1.1648 0.0058 -0.7415 -0.5864 0.0000 6 Li :fxxx 0.0160 0.0582 0.0144 -0.1967 -0.1216 0.1379 -0.2041 7 Li :fxyy 0.0160 0.0582 0.0144 -0.1967 -0.1216 0.1379 0.6124 8 Li :fxzz 0.0216 0.0515 -0.0769 -0.2111 0.5192 -0.5588 -0.0000 9 H :px 0.0025 -0.0027 -0.0021 -0.0104 0.0567 -0.0194 -0.0000 10 H :px -0.0065 -0.0054 0.1324 -0.0068 -0.5102 0.2623 0.0000 11 H :dxz 0.0001 -0.0027 -0.0124 0.0092 0.0226 0.0037 0.0000 Orbital 8 9 10 1 Li :px -5.4946 -5.9423 2.2339 2 Li :px 1.3877 3.3049 -0.9822 3 Li :px 2.5318 2.2314 -0.9082 4 Li :dxz 0.1500 -1.6974 0.2353 5 Li :dxz -0.0232 0.3418 -0.1726 6 Li :fxxx 0.4242 0.1497 -0.0867 7 Li :fxyy 0.4242 0.1497 -0.0867 8 Li :fxzz 0.4684 -0.5503 -0.1218 9 H :px 0.0154 -0.1410 -0.3884 10 H :px -0.1927 2.5419 0.0609 11 H :dxz -0.0096 -0.0206 1.0070 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3586 -0.3126 0.0878 -3.5874 1.2983 -0.2320 -0.0000 2 Li :py -0.5005 -1.6093 0.1472 4.0467 -0.7900 0.0811 0.0000 3 Li :py 1.0167 1.2453 -0.1059 0.6170 -0.4707 0.1020 0.0000 4 Li :dyz 0.0271 -0.0205 -0.3360 0.0880 1.4743 0.7373 -0.0000 5 Li :dyz -0.0920 0.1879 1.1648 0.0058 -0.7415 -0.5864 -0.0000 6 Li :fxxy 0.0160 0.0582 0.0144 -0.1967 -0.1216 0.1379 0.6124 7 Li :fyyy 0.0160 0.0582 0.0144 -0.1967 -0.1216 0.1379 -0.2041 8 Li :fyzz 0.0216 0.0515 -0.0769 -0.2111 0.5192 -0.5588 -0.0000 9 H :py 0.0025 -0.0027 -0.0021 -0.0104 0.0567 -0.0194 -0.0000 10 H :py -0.0065 -0.0054 0.1324 -0.0068 -0.5102 0.2623 0.0000 11 H :dyz 0.0001 -0.0027 -0.0124 0.0092 0.0226 0.0037 0.0000 Orbital 8 9 10 1 Li :py -5.4946 -5.9423 2.2339 2 Li :py 1.3877 3.3049 -0.9822 3 Li :py 2.5318 2.2314 -0.9082 4 Li :dyz 0.1500 -1.6974 0.2353 5 Li :dyz -0.0232 0.3418 -0.1726 6 Li :fxxy 0.4242 0.1497 -0.0867 7 Li :fyyy 0.4242 0.1497 -0.0867 8 Li :fyzz 0.4684 -0.5503 -0.1218 9 H :py 0.0154 -0.1410 -0.3884 10 H :py -0.1927 2.5419 0.0609 11 H :dyz -0.0096 -0.0206 1.0070 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2500 -1.2118 -0.8097 -0.2398 2 Li :dxy 1.1681 0.7777 0.4618 0.0985 3 Li :fxyz -0.0476 0.5595 -0.8349 -0.2192 4 H :dxy 0.0065 -0.0076 0.0280 1.0463 Total CPU time used in SIRIUS : 0.26 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:22:53 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -7.9589419832927248 Iter. 1: Coupled cluster CC2 energy : -7.9589396201696667 Iter. 2: Coupled cluster CC2 energy : -7.9590542136047180 Iter. 3: Coupled cluster CC2 energy : -7.9590563154552632 Iter. 4: Coupled cluster CC2 energy : -7.9590544972815298 Iter. 5: Coupled cluster CC2 energy : -7.9590546437936727 Iter. 6: Coupled cluster CC2 energy : -7.9590546558070017 Iter. 7: Coupled cluster CC2 energy : -7.9590546487788423 CC2 energy converged to within 0.10D-07 is -7.959054648779 Final 2-norm of the CC vector function: 1.42031519D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9124901029 Total MP2 energy: -7.9589419833 Total CC2 energy: -7.9590546488 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1529399545 4.1617078620 2 0.2500698698 6.8047473069 3 0.2718510863 7.3974443579 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.806114694313443 @@ 1 2 -7.708984778964274 @@ 1 3 -7.687203562453078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4570 % Double Excitation Contribution : 3.5430 % ||T1||/||T2|| : 5.2177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.881515 | | 1 1 | 2 2 | 24 | | -0.207881 | | 1 1 | 3 2 | 25 | | 0.349611 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.070267 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.091569 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.071169 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.066146 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.059704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196425 Printed all double excitations greater than 0.037646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1850 % Double Excitation Contribution : 3.8150 % ||T1||/||T2|| : 5.0212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.906984 | | 1 1 | 3 2 | 25 | | 0.331797 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053795 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.093233 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.048012 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.057926 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.092930 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.056812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196148 Printed all double excitations greater than 0.039064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9453 % Double Excitation Contribution : 4.0547 % ||T1||/||T2|| : 4.8644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.413733 | | 1 1 | 2 2 | 24 | | -0.257147 | | 1 1 | 3 2 | 25 | | 0.826622 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.045118 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.076818 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.043404 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.078208 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.065922 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.071138 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.060312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195903 Printed all double excitations greater than 0.040273 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1347336221 3.6662883577 2 0.2265237189 6.1640239468 3 0.2712431666 7.3809020200 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.824321026650941 @@ 1 2 -7.732530929908785 @@ 1 3 -7.687811482204850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4918 % Double Excitation Contribution (+/-): 0.0086 % / 0.4996 % ||T1||/||T2|| : 13.9919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.835690 | | 1 1 | 2 2 | 24 | | -0.356902 | | 1 1 | 3 2 | 25 | | 0.288231 | | 1 1 | 4 2 | 26 | | -0.206924 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.025064 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.027682 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.028532 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.014512 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.029234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2882 % Double Excitation Contribution (+/-): 0.0044 % / 0.7074 % ||T1||/||T2|| : 11.8105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.294561 | | 1 1 | 2 2 | 24 | | 0.792433 | | 1 1 | 3 2 | 25 | | 0.381443 | | 1 1 | 6 2 | 28 | | -0.303921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044750 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017202 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.019063 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022323 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.029172 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.026346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9676 % Double Excitation Contribution (+/-): 0.0070 % / 1.0254 % ||T1||/||T2|| : 9.7909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.436404 | | 1 1 | 2 2 | 24 | | -0.212762 | | 1 1 | 3 2 | 25 | | 0.837169 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039450 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028993 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.024364 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.027650 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.039956 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032300 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.033900 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020321 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1915271997 5.2117202170 2 0.2777884560 7.5590084060 3 0.3567832107 9.7085650254 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.767527449105369 @@ 2 2 -7.681266192753101 @@ 2 3 -7.602271438102388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6807 % Double Excitation Contribution : 4.3193 % ||T1||/||T2|| : 4.7066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.803484 | | 2 1 | 2 2 | 13 | | -0.530480 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.072377 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.082501 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.069659 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070565 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.058566 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046874 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.043964 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7268 % Double Excitation Contribution : 4.2732 % ||T1||/||T2|| : 4.7330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.549961 | | 2 1 | 2 2 | 13 | | 0.778211 | | 2 1 | 4 2 | 15 | | 0.209424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.052502 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.072167 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.061057 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.061377 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.068751 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.065923 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063121 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.060102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1429 % Double Excitation Contribution : 3.8571 % ||T1||/||T2|| : 4.9926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.966612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059437 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083716 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064632 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.094229 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.043373 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.065401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196105 Printed all double excitations greater than 0.039279 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1689916994 4.5984980609 2 0.2677616803 7.2861659597 3 0.3384964734 9.2109575913 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.790062949368891 @@ 2 2 -7.691292968464295 @@ 2 3 -7.620558175381180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4662 % Double Excitation Contribution (+/-): 0.0062 % / 0.5276 % ||T1||/||T2|| : 13.6501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.702396 | | 2 1 | 2 2 | 13 | | -0.617416 | | 2 1 | 3 2 | 14 | | 0.268076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.021327 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.028115 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.021886 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.027120 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.022547 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016108 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.016314 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.016655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9816 % Double Excitation Contribution (+/-): 0.0056 % / 1.0128 % ||T1||/||T2|| : 9.8586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.696962 | | 2 1 | 2 2 | 13 | | 0.636187 | | 2 1 | 4 2 | 15 | | 0.229439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032329 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041079 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.030833 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038361 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027478 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022969 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.028733 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.024005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2436 % Double Excitation Contribution (+/-): 0.0061 % / 0.7504 % ||T1||/||T2|| : 11.4543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.345232 | | 2 1 | 3 2 | 14 | | 0.921120 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.019872 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.017575 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.019828 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031700 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035171 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029163 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.029967 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.028634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017394 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1915271997 5.2117202170 2 0.2777884560 7.5590084060 3 0.3567832107 9.7085650254 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.767527449105367 @@ 3 2 -7.681266192753101 @@ 3 3 -7.602271438102388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6807 % Double Excitation Contribution : 4.3193 % ||T1||/||T2|| : 4.7066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.803484 | | 3 1 | 2 2 | 13 | | -0.530480 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.072377 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.082501 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.069659 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070565 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.058566 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046874 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.043964 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7268 % Double Excitation Contribution : 4.2732 % ||T1||/||T2|| : 4.7330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.549961 | | 3 1 | 2 2 | 13 | | 0.778211 | | 3 1 | 4 2 | 15 | | 0.209424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.052502 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.072167 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.061057 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.061377 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.068751 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.065923 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063121 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.060102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1429 % Double Excitation Contribution : 3.8571 % ||T1||/||T2|| : 4.9926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.966612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059437 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083716 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064632 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.094229 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.043373 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.065401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196105 Printed all double excitations greater than 0.039279 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1689916994 4.5984980609 2 0.2677616803 7.2861659597 3 0.3384964734 9.2109575913 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.790062949368890 @@ 3 2 -7.691292968464294 @@ 3 3 -7.620558175381182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4662 % Double Excitation Contribution (+/-): 0.0062 % / 0.5276 % ||T1||/||T2|| : 13.6501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.702396 | | 3 1 | 2 2 | 13 | | -0.617416 | | 3 1 | 3 2 | 14 | | 0.268076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.021327 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.028115 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.021886 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.027120 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.022547 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016108 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.016314 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.016655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9816 % Double Excitation Contribution (+/-): 0.0056 % / 1.0128 % ||T1||/||T2|| : 9.8586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.696962 | | 3 1 | 2 2 | 13 | | 0.636187 | | 3 1 | 4 2 | 15 | | 0.229439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032329 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041079 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.030833 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038361 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027478 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022969 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.028733 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.024005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2436 % Double Excitation Contribution (+/-): 0.0061 % / 0.7504 % ||T1||/||T2|| : 11.4543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.345232 | | 3 1 | 3 2 | 14 | | 0.921120 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.019872 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.017575 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.019828 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031700 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035171 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029163 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.029967 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.028634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017394 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.284 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3514645184 9.5638360458 2 0.7179202796 19.5356045605 3 0.7869696623 21.4145338414 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.607590130399049 @@ 4 2 -7.241134369170494 @@ 4 3 -7.172084986517873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6284 % Double Excitation Contribution : 4.3716 % ||T1||/||T2|| : 4.6771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.974212 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.078250 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.090061 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.083563 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.080571 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.067889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195580 Printed all double excitations greater than 0.041817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0528 % Double Excitation Contribution : 99.9472 % ||T1||/||T2|| : 0.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.022104 | | 4 1 | 3 2 | 7 | | 0.005412 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004595 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5206 % Double Excitation Contribution : 14.4794 % ||T1||/||T2|| : 2.4303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.678651 | | 4 1 | 3 2 | 7 | | 0.622364 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.197638 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.197640 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.119094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.184955 Printed all double excitations greater than 0.076104 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3519325991 9.5765731691 2 0.7177355204 19.5305770078 3 0.7861764005 21.3929480919 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.607122049717007 @@ 4 2 -7.241319128340824 @@ 4 3 -7.172878248240624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2107 % Double Excitation Contribution (+/-): 0.0056 % / 0.7837 % ||T1||/||T2|| : 11.2113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.991203 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.032942 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.040731 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033884 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.038896 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.033892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9777 % Double Excitation Contribution (+/-): 0.0049 % / 1.0174 % ||T1||/||T2|| : 9.8398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.603788 | | 4 1 | 3 2 | 7 | | -0.786426 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.041306 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.041312 | | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.026317 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.024353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020221 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.9590546487788423 Iter. 1: Coupled cluster CCSD energy : -7.9667920807821968 Iter. 2: Coupled cluster CCSD energy : -7.9698383474440799 Iter. 3: Coupled cluster CCSD energy : -7.9698599635014995 Iter. 4: Coupled cluster CCSD energy : -7.9698631900436565 Iter. 5: Coupled cluster CCSD energy : -7.9698710910569668 Iter. 6: Coupled cluster CCSD energy : -7.9698750591382170 Iter. 7: Coupled cluster CCSD energy : -7.9698762404433996 Iter. 8: Coupled cluster CCSD energy : -7.9698761362416137 Iter. 9: Coupled cluster CCSD energy : -7.9698760654970666 Iter. 10: Coupled cluster CCSD energy : -7.9698760224652014 Iter. 11: Coupled cluster CCSD energy : -7.9698760085384839 Iter. 12: Coupled cluster CCSD energy : -7.9698760196461302 Iter. 13: Coupled cluster CCSD energy : -7.9698760236725592 CCSD energy converged to within 0.10D-07 is -7.969876023673 Final 2-norm of the CC vector function: 1.07791156D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9124901029 Total RSTAR energy: -7.9590546488 Total CCSD energy: -7.9698760237 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1452025181 3.9511615072 2 0.2427186215 6.6047096637 3 0.2669141601 7.2631037616 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.824673505612630 @@ 1 2 -7.727157402204147 @@ 1 3 -7.702961863571009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9769 % Double Excitation Contribution : 8.0231 % ||T1||/||T2|| : 3.3859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.856261 | | 1 1 | 2 2 | 24 | | -0.212904 | | 1 1 | 3 2 | 25 | | 0.343910 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086117 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.124463 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106491 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.111240 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.105133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191809 Printed all double excitations greater than 0.056650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9904 % Double Excitation Contribution : 8.0096 % ||T1||/||T2|| : 3.3890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.876638 | | 1 1 | 3 2 | 25 | | 0.344221 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.075654 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.112308 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.088932 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.143290 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.191823 Printed all double excitations greater than 0.056603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4651 % Double Excitation Contribution : 7.5349 % ||T1||/||T2|| : 3.5031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.417867 | | 1 1 | 2 2 | 24 | | -0.266305 | | 1 1 | 3 2 | 25 | | 0.800038 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.080955 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.060742 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.099077 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089503 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.104783 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.099383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192318 Printed all double excitations greater than 0.054899 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1323199720 3.6006095973 2 0.2232013896 6.0736187685 3 0.2660302577 7.2390515543 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.837556051651551 @@ 1 2 -7.746674634078099 @@ 1 3 -7.703845765952269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8272 % Double Excitation Contribution (+/-): 0.0108 % / 1.1620 % ||T1||/||T2|| : 9.1795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.842187 | | 1 1 | 2 2 | 24 | | -0.335757 | | 1 1 | 3 2 | 25 | | 0.301879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034224 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037279 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045937 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.047581 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4575 % Double Excitation Contribution (+/-): 0.0045 % / 1.5381 % ||T1||/||T2|| : 7.9893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.244258 | | 1 1 | 2 2 | 24 | | 0.807192 | | 1 1 | 3 2 | 25 | | 0.382944 | | 1 1 | 6 2 | 28 | | -0.299473 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056113 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030648 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034768 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.040158 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044364 | | 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025717 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.026799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9607 % Double Excitation Contribution (+/-): 0.0077 % / 2.0316 % ||T1||/||T2|| : 6.9308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.442180 | | 1 1 | 2 2 | 24 | | -0.229987 | | 1 1 | 3 2 | 25 | | 0.823625 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041965 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041465 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031423 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.037804 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030874 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.049740 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044689 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.053012 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.049746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028561 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1836906877 4.9984778777 2 0.2720774501 7.4036040295 3 0.3477900430 9.4638484854 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.786185336013333 @@ 2 2 -7.697798573572511 @@ 2 3 -7.622085980636791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2924 % Double Excitation Contribution : 8.7076 % ||T1||/||T2|| : 3.2379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.774093 | | 2 1 | 2 2 | 13 | | -0.530249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085055 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.100692 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090033 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.106762 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.097662 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063953 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069326 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069296 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067149 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9324 % Double Excitation Contribution : 8.0676 % ||T1||/||T2|| : 3.3757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.557840 | | 2 1 | 2 2 | 13 | | 0.748209 | | 2 1 | 4 2 | 15 | | 0.206225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075207 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.084454 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068184 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079603 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089756 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088755 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.096236 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.094974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191763 Printed all double excitations greater than 0.056807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4606 % Double Excitation Contribution : 8.5394 % ||T1||/||T2|| : 3.2727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.939000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.089584 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.122166 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099251 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.145311 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116038 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.070775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191270 Printed all double excitations greater than 0.058445 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1645743321 4.4782953815 2 0.2633345901 7.1656987070 3 0.3321958404 9.0395086458 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.805301691586746 @@ 2 2 -7.706541433570341 @@ 2 3 -7.637680183284082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5056 % Double Excitation Contribution (+/-): 0.0078 % / 1.4866 % ||T1||/||T2|| : 8.1188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.705181 | | 2 1 | 2 2 | 13 | | -0.613038 | | 2 1 | 3 2 | 14 | | 0.259104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032487 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040666 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034682 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044370 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040253 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024539 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030597 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026833 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032069 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0344 % Double Excitation Contribution (+/-): 0.0061 % / 1.9595 % ||T1||/||T2|| : 7.0622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.684839 | | 2 1 | 2 2 | 13 | | 0.643853 | | 2 1 | 4 2 | 15 | | 0.232406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036671 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045710 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039259 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.052468 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045479 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030698 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038074 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030828 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038576 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1355 % Double Excitation Contribution (+/-): 0.0065 % / 1.8580 % ||T1||/||T2|| : 7.2549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.323334 | | 2 1 | 3 2 | 14 | | 0.923132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028024 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.047980 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053265 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045522 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.053912 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027309 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1836906877 4.9984778777 2 0.2720774501 7.4036040295 3 0.3477900430 9.4638484854 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.786185336013333 @@ 3 2 -7.697798573572513 @@ 3 3 -7.622085980636792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2924 % Double Excitation Contribution : 8.7076 % ||T1||/||T2|| : 3.2379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.774093 | | 3 1 | 2 2 | 13 | | -0.530249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085055 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.100692 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090033 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.106762 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.097662 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063953 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069326 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069296 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067149 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9324 % Double Excitation Contribution : 8.0676 % ||T1||/||T2|| : 3.3757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.557840 | | 3 1 | 2 2 | 13 | | 0.748209 | | 3 1 | 4 2 | 15 | | 0.206225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075207 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.084454 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068184 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079603 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089756 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088755 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.096236 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.094974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191763 Printed all double excitations greater than 0.056807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4606 % Double Excitation Contribution : 8.5394 % ||T1||/||T2|| : 3.2727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.939000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.089584 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.122166 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099251 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.145311 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116038 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.070775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191270 Printed all double excitations greater than 0.058445 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1645743321 4.4782953815 2 0.2633345901 7.1656987070 3 0.3321958404 9.0395086458 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.805301691586743 @@ 3 2 -7.706541433570341 @@ 3 3 -7.637680183284083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5056 % Double Excitation Contribution (+/-): 0.0078 % / 1.4866 % ||T1||/||T2|| : 8.1188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.705181 | | 3 1 | 2 2 | 13 | | -0.613038 | | 3 1 | 3 2 | 14 | | 0.259104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032487 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040666 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034682 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044370 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040253 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024539 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030597 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026833 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032069 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0344 % Double Excitation Contribution (+/-): 0.0061 % / 1.9595 % ||T1||/||T2|| : 7.0622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.684839 | | 3 1 | 2 2 | 13 | | 0.643853 | | 3 1 | 4 2 | 15 | | 0.232406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036671 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045710 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039259 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.052468 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045479 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030698 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038074 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030828 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038576 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1355 % Double Excitation Contribution (+/-): 0.0065 % / 1.8580 % ||T1||/||T2|| : 7.2549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.323334 | | 3 1 | 3 2 | 14 | | 0.923132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028024 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.047980 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053265 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045522 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.053912 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027309 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3440055781 9.3608679572 2 0.5945236510 16.1778114885 3 0.7215226864 19.6336310352 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.625870445528706 @@ 4 2 -7.375352372700158 @@ 4 3 -7.248353337295478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3575 % Double Excitation Contribution : 8.6425 % ||T1||/||T2|| : 3.2513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.951720 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.098023 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.118984 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105624 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.128285 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.116509 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.063431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.191162 Printed all double excitations greater than 0.058796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7878 % Double Excitation Contribution : 97.2122 % ||T1||/||T2|| : 0.1693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.052981 | | 4 1 | 2 2 | 6 | | -0.047512 | | 4 1 | 3 2 | 7 | | -0.150865 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.298489 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.361066 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.222209 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.361066 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.385831 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.245938 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.222209 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.245938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8639 Printed all single excitations greater than 0.033394 Printed all double excitations greater than 0.197192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6858 % Double Excitation Contribution : 91.3142 % ||T1||/||T2|| : 0.3084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.131929 | | 4 1 | 3 2 | 7 | | 0.259750 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.472830 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.227903 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.227879 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.416973 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.216953 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.211328 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.216951 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.211329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8773 Printed all single excitations greater than 0.058944 Printed all double excitations greater than 0.191117 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3438778820 9.3573931673 2 0.5861157478 15.9490208054 3 0.7074642456 19.2510814016 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.625998141714966 @@ 4 2 -7.383760275854746 @@ 4 3 -7.262411778080647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9718 % Double Excitation Contribution (+/-): 0.0060 % / 2.0222 % ||T1||/||T2|| : 6.9502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985059 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.049690 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.060589 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.052928 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.065605 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060154 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0148 % / 99.9852 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.300937 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.367430 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.230859 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.367430 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.403348 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.260702 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.230859 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.260702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8751 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9741 % Double Excitation Contribution (+/-): 0.0080 % / 99.0179 % ||T1||/||T2|| : 0.0992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.074353 | | 4 1 | 3 2 | 7 | | 0.062608 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.506982 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.291534 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.325060 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.506982 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.291534 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.325060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.019739 Printed all double excitations greater than 0.199024 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.9698760236725592 Iter. 1: Coupled cluster CC3 energy : -7.9699902413962587 Iter. 2: Coupled cluster CC3 energy : -7.9700100050351770 Iter. 3: Coupled cluster CC3 energy : -7.9700162631168245 Iter. 4: Coupled cluster CC3 energy : -7.9700176184040021 Iter. 5: Coupled cluster CC3 energy : -7.9700177427547665 Iter. 6: Coupled cluster CC3 energy : -7.9700176385539701 Iter. 7: Coupled cluster CC3 energy : -7.9700176318139500 CC3 energy converged to within 0.10D-07 is -7.970017631814 Final 2-norm of the CC vector function: 1.20257974D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9124901029 Total RSTAR energy: -7.9698760237 Total CC3 energy: -7.9700176318 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.266914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1449062347 3.9430992277 2 0.2426003760 6.6014920408 3 0.2667985026 7.2599565613 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.825111397083948 @@ 1 2 -7.727417255813418 @@ 1 3 -7.703219129199313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7787 % Double Excitation Contribution : 8.2213 % ||T1||/||T2|| : 3.3412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.854970 | | 1 1 | 2 2 | 24 | | -0.213533 | | 1 1 | 3 2 | 25 | | 0.343680 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087519 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.126314 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.107911 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.112472 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.105910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191602 Printed all double excitations greater than 0.057346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8716 % Double Excitation Contribution : 8.1284 % ||T1||/||T2|| : 3.3619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.875779 | | 1 1 | 3 2 | 25 | | 0.344541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076629 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113402 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089761 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.144367 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191699 Printed all double excitations greater than 0.057021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3210 % Double Excitation Contribution : 7.6790 % ||T1||/||T2|| : 3.4674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.418501 | | 1 1 | 2 2 | 24 | | -0.264653 | | 1 1 | 3 2 | 25 | | 0.799357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.082117 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.061102 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.100472 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.090653 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.105791 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.100135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192168 Printed all double excitations greater than 0.055422 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= 0.266799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144906 3.943099 2 0.242600 6.601492 3 0.266799 7.259957 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 -7.703219126115315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7787 % Double Excitation Contribution : 8.2213 % ||T1||/||T2|| : 3.3412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.854970 | | 1 1 | 2 2 | 24 | | -0.213533 | | 1 1 | 3 2 | 25 | | 0.343680 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087519 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.126314 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.107911 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.112472 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.105910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191602 Printed all double excitations greater than 0.057346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8716 % Double Excitation Contribution : 8.1284 % ||T1||/||T2|| : 3.3619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.875779 | | 1 1 | 3 2 | 25 | | 0.344541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076629 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113402 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089761 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.144367 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191699 Printed all double excitations greater than 0.057021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3210 % Double Excitation Contribution : 7.6790 % ||T1||/||T2|| : 3.4674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.418501 | | 1 1 | 2 2 | 24 | | -0.264653 | | 1 1 | 3 2 | 25 | | 0.799357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.082117 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.061102 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.100472 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.090653 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.105791 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.100135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192168 Printed all double excitations greater than 0.055422 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= 0.242600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144908 3.943134 2 0.242601 6.601502 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 -7.727416886625751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7787 % Double Excitation Contribution : 8.2213 % ||T1||/||T2|| : 3.3412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.854971 | | 1 1 | 2 2 | 24 | | -0.213529 | | 1 1 | 3 2 | 25 | | 0.343681 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087519 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.126314 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.107911 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.112472 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.105910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191602 Printed all double excitations greater than 0.057346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8716 % Double Excitation Contribution : 8.1284 % ||T1||/||T2|| : 3.3619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.875780 | | 1 1 | 3 2 | 25 | | 0.344540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076629 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113402 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089761 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.144367 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191699 Printed all double excitations greater than 0.057021 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144915 3.943350 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.825102183642007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7834 % Double Excitation Contribution : 8.2166 % ||T1||/||T2|| : 3.3422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.854994 | | 1 1 | 2 2 | 24 | | -0.213526 | | 1 1 | 3 2 | 25 | | 0.343686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087469 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.126262 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.107889 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.112443 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.105900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191607 Printed all double excitations greater than 0.057329 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.266030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1323400802 3.6011567680 2 0.2231852149 6.0731786331 3 0.2659306669 7.2363415515 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.837677551640645 @@ 1 2 -7.746832416895733 @@ 1 3 -7.704086964868170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8014 % Double Excitation Contribution (+/-): 0.0114 % / 1.1873 % ||T1||/||T2|| : 9.0790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.842177 | | 1 1 | 2 2 | 24 | | -0.335131 | | 1 1 | 3 2 | 25 | | 0.302446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034725 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037780 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046389 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.047971 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4291 % Double Excitation Contribution (+/-): 0.0047 % / 1.5662 % ||T1||/||T2|| : 7.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.242936 | | 1 1 | 2 2 | 24 | | 0.807416 | | 1 1 | 3 2 | 25 | | 0.382840 | | 1 1 | 6 2 | 28 | | -0.299531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056879 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030957 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035108 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.040469 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044613 | | 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025830 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.027132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9179 % Double Excitation Contribution (+/-): 0.0082 % / 2.0739 % ||T1||/||T2|| : 6.8577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.442466 | | 1 1 | 2 2 | 24 | | -0.230594 | | 1 1 | 3 2 | 25 | | 0.823090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042461 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.042265 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031714 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.038158 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031052 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050400 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045244 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.053548 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.050113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028859 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= 0.265931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132340 3.601157 2 0.223185 6.073179 3 0.265931 7.236341 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 -7.704086968571537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8014 % Double Excitation Contribution (+/-): 0.0114 % / 1.1873 % ||T1||/||T2|| : 9.0790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.842177 | | 1 1 | 2 2 | 24 | | -0.335131 | | 1 1 | 3 2 | 25 | | 0.302446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034725 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037780 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046389 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.047971 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4291 % Double Excitation Contribution (+/-): 0.0047 % / 1.5662 % ||T1||/||T2|| : 7.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.242936 | | 1 1 | 2 2 | 24 | | 0.807417 | | 1 1 | 3 2 | 25 | | 0.382840 | | 1 1 | 6 2 | 28 | | -0.299531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056879 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030957 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035108 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.040469 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044613 | | 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025830 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.027132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9179 % Double Excitation Contribution (+/-): 0.0082 % / 2.0739 % ||T1||/||T2|| : 6.8577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.442466 | | 1 1 | 2 2 | 24 | | -0.230594 | | 1 1 | 3 2 | 25 | | 0.823090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042461 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.042265 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031714 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.038158 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031052 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050400 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045244 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.053548 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.050113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028859 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= 0.223185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132338 3.601109 2 0.223184 6.073148 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.746833558431134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8014 % Double Excitation Contribution (+/-): 0.0114 % / 1.1873 % ||T1||/||T2|| : 9.0790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.842178 | | 1 1 | 2 2 | 24 | | -0.335129 | | 1 1 | 3 2 | 25 | | 0.302447 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034725 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037780 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046390 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.047971 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4291 % Double Excitation Contribution (+/-): 0.0047 % / 1.5662 % ||T1||/||T2|| : 7.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.242932 | | 1 1 | 2 2 | 24 | | 0.807418 | | 1 1 | 3 2 | 25 | | 0.382838 | | 1 1 | 6 2 | 28 | | -0.299532 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056879 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030956 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035108 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.040469 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044613 | | 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025830 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.027132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025067 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132335 3.601010 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.837682938412139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8014 % Double Excitation Contribution (+/-): 0.0114 % / 1.1873 % ||T1||/||T2|| : 9.0790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.842178 | | 1 1 | 2 2 | 24 | | -0.335129 | | 1 1 | 3 2 | 25 | | 0.302447 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034725 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037780 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046390 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.047971 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021896 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.347790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1835007284 4.9933088230 2 0.2719490624 7.4001104233 3 0.3476891504 9.4611030579 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.786516903425269 @@ 2 2 -7.698068569386006 @@ 2 3 -7.622328481388269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1336 % Double Excitation Contribution : 8.8664 % ||T1||/||T2|| : 3.2060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.772882 | | 2 1 | 2 2 | 13 | | -0.530403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086252 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101761 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090869 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.107562 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098154 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065059 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070314 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070099 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067881 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190928 Printed all double excitations greater than 0.059553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7885 % Double Excitation Contribution : 8.2115 % ||T1||/||T2|| : 3.3434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.558303 | | 2 1 | 2 2 | 13 | | 0.746891 | | 2 1 | 4 2 | 15 | | 0.206258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076034 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.085228 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068661 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080851 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090764 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089641 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.096980 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.095465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191613 Printed all double excitations greater than 0.057311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3222 % Double Excitation Contribution : 8.6778 % ||T1||/||T2|| : 3.2440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.938264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090866 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123516 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100226 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.146436 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116652 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.071021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191125 Printed all double excitations greater than 0.058916 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= 0.347689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183501 4.993309 2 0.271949 7.400111 3 0.347689 9.461103 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 -7.622328478654361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1336 % Double Excitation Contribution : 8.8664 % ||T1||/||T2|| : 3.2060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.772882 | | 2 1 | 2 2 | 13 | | -0.530403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086252 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101761 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090869 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.107562 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098154 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065059 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070314 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070099 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067881 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190928 Printed all double excitations greater than 0.059553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7885 % Double Excitation Contribution : 8.2115 % ||T1||/||T2|| : 3.3434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.558303 | | 2 1 | 2 2 | 13 | | 0.746891 | | 2 1 | 4 2 | 15 | | 0.206258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076034 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.085228 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068661 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080851 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090764 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089641 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.096980 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.095465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191613 Printed all double excitations greater than 0.057311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3222 % Double Excitation Contribution : 8.6778 % ||T1||/||T2|| : 3.2440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.938264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090866 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123516 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100226 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.146436 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116652 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.071021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191125 Printed all double excitations greater than 0.058916 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= 0.271949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183504 4.993402 2 0.271952 7.400179 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.698066063562837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1336 % Double Excitation Contribution : 8.8664 % ||T1||/||T2|| : 3.2060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.772889 | | 2 1 | 2 2 | 13 | | -0.530392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086253 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101762 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090870 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.107563 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098155 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065058 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070313 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070098 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067879 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190928 Printed all double excitations greater than 0.059553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7885 % Double Excitation Contribution : 8.2115 % ||T1||/||T2|| : 3.3434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.558292 | | 2 1 | 2 2 | 13 | | 0.746898 | | 2 1 | 4 2 | 15 | | 0.206260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076033 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.085226 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068660 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080852 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090765 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089642 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.096981 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.095466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191613 Printed all double excitations greater than 0.057311 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183508 4.993519 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.786509186963070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1384 % Double Excitation Contribution : 8.8616 % ||T1||/||T2|| : 3.2070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.772912 | | 2 1 | 2 2 | 13 | | -0.530403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086204 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101722 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090843 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.107541 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098143 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065021 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070285 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070074 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067863 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190933 Printed all double excitations greater than 0.059537 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.332196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1645156059 4.4766973607 2 0.2632589124 7.1636394118 3 0.3321393813 9.0379723170 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.805502025912055 @@ 2 2 -7.706758719421956 @@ 2 3 -7.637878250471080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4748 % Double Excitation Contribution (+/-): 0.0082 % / 1.5170 % ||T1||/||T2|| : 8.0352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.704922 | | 2 1 | 2 2 | 13 | | -0.613070 | | 2 1 | 3 2 | 14 | | 0.258951 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033010 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041170 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035080 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044768 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040513 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025009 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031059 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027200 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032418 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9979 % Double Excitation Contribution (+/-): 0.0065 % / 1.9956 % ||T1||/||T2|| : 6.9962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.684769 | | 2 1 | 2 2 | 13 | | 0.643693 | | 2 1 | 4 2 | 15 | | 0.232547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037216 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046219 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039663 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.052913 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045755 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031177 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038532 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031188 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038927 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197988 Printed all double excitations greater than 0.028299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0973 % Double Excitation Contribution (+/-): 0.0070 % / 1.8957 % ||T1||/||T2|| : 7.1804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.322730 | | 2 1 | 3 2 | 14 | | 0.923134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028351 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048709 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053898 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046004 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.054397 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027587 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= 0.332139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164516 4.476697 2 0.263259 7.163639 3 0.332139 9.037972 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 -7.637878252446034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4748 % Double Excitation Contribution (+/-): 0.0082 % / 1.5170 % ||T1||/||T2|| : 8.0352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.704922 | | 2 1 | 2 2 | 13 | | -0.613070 | | 2 1 | 3 2 | 14 | | 0.258951 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033010 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041170 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035080 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044768 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040513 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025009 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031059 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027200 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032418 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9979 % Double Excitation Contribution (+/-): 0.0065 % / 1.9956 % ||T1||/||T2|| : 6.9962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.684769 | | 2 1 | 2 2 | 13 | | 0.643693 | | 2 1 | 4 2 | 15 | | 0.232547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037216 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046219 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039663 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.052913 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045755 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031177 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038532 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031188 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038927 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197988 Printed all double excitations greater than 0.028299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0973 % Double Excitation Contribution (+/-): 0.0070 % / 1.8957 % ||T1||/||T2|| : 7.1804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.322730 | | 2 1 | 3 2 | 14 | | 0.923134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028351 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048709 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053898 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046004 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.054397 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027587 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= 0.263259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164514 4.476653 2 0.263257 7.163581 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.706760849214240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4748 % Double Excitation Contribution (+/-): 0.0082 % / 1.5170 % ||T1||/||T2|| : 8.0352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.704927 | | 2 1 | 2 2 | 13 | | -0.613065 | | 2 1 | 3 2 | 14 | | 0.258950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033010 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041170 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035080 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044769 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040514 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025009 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031059 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027200 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032418 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9979 % Double Excitation Contribution (+/-): 0.0065 % / 1.9956 % ||T1||/||T2|| : 6.9963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.684764 | | 2 1 | 2 2 | 13 | | 0.643697 | | 2 1 | 4 2 | 15 | | 0.232548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037216 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046218 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039662 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.052913 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045754 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031177 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038532 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031188 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038927 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197988 Printed all double excitations greater than 0.028299 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164512 4.476592 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.805505891351661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4748 % Double Excitation Contribution (+/-): 0.0082 % / 1.5170 % ||T1||/||T2|| : 8.0352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.704927 | | 2 1 | 2 2 | 13 | | -0.613065 | | 2 1 | 3 2 | 14 | | 0.258950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033010 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041170 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035080 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044769 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040514 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025009 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031059 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027200 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032418 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024700 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.347790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1835007284 4.9933088230 2 0.2719490624 7.4001104233 3 0.3476891504 9.4611030579 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.786516903425269 @@ 3 2 -7.698068569386008 @@ 3 3 -7.622328481388270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1336 % Double Excitation Contribution : 8.8664 % ||T1||/||T2|| : 3.2060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.772882 | | 3 1 | 2 2 | 13 | | -0.530403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086252 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101761 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090869 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.107562 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098154 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065059 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070314 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070099 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067881 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190928 Printed all double excitations greater than 0.059553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7885 % Double Excitation Contribution : 8.2115 % ||T1||/||T2|| : 3.3434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.558303 | | 3 1 | 2 2 | 13 | | 0.746891 | | 3 1 | 4 2 | 15 | | 0.206258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076034 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.085228 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068661 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080851 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090764 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089641 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.096980 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.095465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191613 Printed all double excitations greater than 0.057311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3222 % Double Excitation Contribution : 8.6778 % ||T1||/||T2|| : 3.2440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.938264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090866 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123516 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100226 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.146436 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116652 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.071021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191125 Printed all double excitations greater than 0.058916 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= 0.347689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183501 4.993309 2 0.271949 7.400111 3 0.347689 9.461103 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 -7.622328478654361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1336 % Double Excitation Contribution : 8.8664 % ||T1||/||T2|| : 3.2060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.772882 | | 3 1 | 2 2 | 13 | | -0.530403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086252 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101761 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090869 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.107562 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098154 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065059 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070314 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070099 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067881 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190928 Printed all double excitations greater than 0.059553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7885 % Double Excitation Contribution : 8.2115 % ||T1||/||T2|| : 3.3434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.558303 | | 3 1 | 2 2 | 13 | | 0.746891 | | 3 1 | 4 2 | 15 | | 0.206258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076034 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.085228 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068661 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080851 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090764 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089641 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.096980 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.095465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191613 Printed all double excitations greater than 0.057311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3222 % Double Excitation Contribution : 8.6778 % ||T1||/||T2|| : 3.2440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.938264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090866 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123516 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100226 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.146436 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116652 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.071021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191125 Printed all double excitations greater than 0.058916 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= 0.271949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183504 4.993402 2 0.271952 7.400179 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.698066063562838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1336 % Double Excitation Contribution : 8.8664 % ||T1||/||T2|| : 3.2060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.772889 | | 3 1 | 2 2 | 13 | | -0.530392 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086253 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101762 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090870 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.107563 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098155 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065058 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070313 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070098 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067879 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190928 Printed all double excitations greater than 0.059553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7885 % Double Excitation Contribution : 8.2115 % ||T1||/||T2|| : 3.3434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.558292 | | 3 1 | 2 2 | 13 | | 0.746898 | | 3 1 | 4 2 | 15 | | 0.206260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076033 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.085226 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068660 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080852 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090765 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089642 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.096981 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.095466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191613 Printed all double excitations greater than 0.057311 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183508 4.993519 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.786509186963069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1384 % Double Excitation Contribution : 8.8616 % ||T1||/||T2|| : 3.2070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.772912 | | 3 1 | 2 2 | 13 | | -0.530403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086204 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101722 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090843 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.107541 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098143 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065021 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070285 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070074 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.067863 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190933 Printed all double excitations greater than 0.059537 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.332196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1645156059 4.4766973607 2 0.2632589124 7.1636394118 3 0.3321393813 9.0379723170 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.805502025912054 @@ 3 2 -7.706758719421957 @@ 3 3 -7.637878250471081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4748 % Double Excitation Contribution (+/-): 0.0082 % / 1.5170 % ||T1||/||T2|| : 8.0352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.704922 | | 3 1 | 2 2 | 13 | | -0.613070 | | 3 1 | 3 2 | 14 | | 0.258951 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033010 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041170 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035080 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044768 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040513 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025009 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031059 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027200 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032418 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9979 % Double Excitation Contribution (+/-): 0.0065 % / 1.9956 % ||T1||/||T2|| : 6.9962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.684769 | | 3 1 | 2 2 | 13 | | 0.643693 | | 3 1 | 4 2 | 15 | | 0.232547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037216 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046219 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039663 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.052913 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045755 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031177 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038532 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031188 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038927 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197988 Printed all double excitations greater than 0.028299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0973 % Double Excitation Contribution (+/-): 0.0070 % / 1.8957 % ||T1||/||T2|| : 7.1804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.322730 | | 3 1 | 3 2 | 14 | | 0.923134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028351 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048709 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053898 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046004 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.054397 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027587 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= 0.332139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164516 4.476697 2 0.263259 7.163639 3 0.332139 9.037972 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 -7.637878252446034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4748 % Double Excitation Contribution (+/-): 0.0082 % / 1.5170 % ||T1||/||T2|| : 8.0352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.704922 | | 3 1 | 2 2 | 13 | | -0.613070 | | 3 1 | 3 2 | 14 | | 0.258951 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033010 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041170 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035080 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044768 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040513 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025009 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031059 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027200 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032418 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9979 % Double Excitation Contribution (+/-): 0.0065 % / 1.9956 % ||T1||/||T2|| : 6.9962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.684769 | | 3 1 | 2 2 | 13 | | 0.643693 | | 3 1 | 4 2 | 15 | | 0.232547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037216 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046219 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039663 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.052913 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045755 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031177 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038532 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031188 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038927 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197988 Printed all double excitations greater than 0.028299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0973 % Double Excitation Contribution (+/-): 0.0070 % / 1.8957 % ||T1||/||T2|| : 7.1804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.322730 | | 3 1 | 3 2 | 14 | | 0.923134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028351 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048709 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053898 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046004 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.054397 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027587 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= 0.263259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164514 4.476653 2 0.263257 7.163581 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.706760849214241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4748 % Double Excitation Contribution (+/-): 0.0082 % / 1.5170 % ||T1||/||T2|| : 8.0352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.704927 | | 3 1 | 2 2 | 13 | | -0.613065 | | 3 1 | 3 2 | 14 | | 0.258950 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033010 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041170 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035080 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044769 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040514 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025009 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031059 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027200 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032418 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9979 % Double Excitation Contribution (+/-): 0.0065 % / 1.9956 % ||T1||/||T2|| : 6.9963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.684764 | | 3 1 | 2 2 | 13 | | 0.643697 | | 3 1 | 4 2 | 15 | | 0.232548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037216 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046218 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039662 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.052913 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045754 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031177 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038532 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031188 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038927 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197988 Printed all double excitations greater than 0.028299 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164512 4.476592 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.805505891351659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4748 % Double Excitation Contribution (+/-): 0.0082 % / 1.5170 % ||T1||/||T2|| : 8.0352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.704927 | | 3 1 | 2 2 | 13 | | -0.613065 | | 3 1 | 3 2 | 14 | | 0.258950 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033010 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041170 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035080 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044769 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040514 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025009 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031059 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027200 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.032418 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024700 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.721523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3438767223 9.3573616114 2 0.5878021565 15.9949103188 3 0.7151988632 19.4615510521 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.626140909513145 @@ 4 2 -7.382215475357739 @@ 4 3 -7.254818768649168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1978 % Double Excitation Contribution : 8.8022 % ||T1||/||T2|| : 3.2188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.950869 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099417 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120304 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106586 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.129318 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117145 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.063617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.190995 Printed all double excitations greater than 0.059337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5780 % Double Excitation Contribution : 97.4220 % ||T1||/||T2|| : 0.1627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.053066 | | 4 1 | 2 2 | 6 | | -0.045423 | | 4 1 | 3 2 | 7 | | -0.144394 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.300858 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.363612 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.220540 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.363612 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.387818 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.243887 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.220540 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.243887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8645 Printed all single excitations greater than 0.032112 Printed all double excitations greater than 0.197405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3633 % Double Excitation Contribution : 92.6367 % ||T1||/||T2|| : 0.2819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.119928 | | 4 1 | 3 2 | 7 | | 0.239720 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.475991 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.226137 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.226094 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.429539 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.218781 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.215026 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.218778 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.215027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8794 Printed all single excitations greater than 0.054271 Printed all double excitations greater than 0.192496 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= 0.715199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343877 9.357368 2 0.587812 15.995187 3 0.715209 19.461817 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.254809004997674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1979 % Double Excitation Contribution : 8.8021 % ||T1||/||T2|| : 3.2188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.950869 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099417 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120304 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106586 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.129318 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117145 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.063617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.190995 Printed all double excitations greater than 0.059337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5781 % Double Excitation Contribution : 97.4219 % ||T1||/||T2|| : 0.1627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.053065 | | 4 1 | 2 2 | 6 | | -0.045425 | | 4 1 | 3 2 | 7 | | -0.144396 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.300853 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.363610 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.220538 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.363609 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.387822 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.243889 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.220538 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.243889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8645 Printed all single excitations greater than 0.032113 Printed all double excitations greater than 0.197405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3632 % Double Excitation Contribution : 92.6368 % ||T1||/||T2|| : 0.2819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.119928 | | 4 1 | 3 2 | 7 | | 0.239718 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.475994 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.226141 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.226098 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.429536 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.218779 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.215024 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.218775 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.215026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8794 Printed all single excitations greater than 0.054271 Printed all double excitations greater than 0.192496 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= 0.587812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343882 9.357509 2 0.588010 16.000567 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= 0.588010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343882 9.357509 2 0.588010 16.000559 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.382007890402424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2017 % Double Excitation Contribution : 8.7983 % ||T1||/||T2|| : 3.2196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.950890 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099383 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120267 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106563 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.129293 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117136 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.063620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.190999 Printed all double excitations greater than 0.059324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5797 % Double Excitation Contribution : 97.4203 % ||T1||/||T2|| : 0.1627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.053040 | | 4 1 | 2 2 | 6 | | -0.045454 | | 4 1 | 3 2 | 7 | | -0.144451 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.300818 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.363579 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.220571 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.363579 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.387801 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.243911 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.220570 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.243911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8645 Printed all single excitations greater than 0.032123 Printed all double excitations greater than 0.197403 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343891 9.357750 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.626126622461641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2089 % Double Excitation Contribution : 8.7911 % ||T1||/||T2|| : 3.2211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.950928 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099309 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120199 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106511 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.129249 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117111 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.063617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.191007 Printed all double excitations greater than 0.059299 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.707464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3438141700 9.3556594754 2 0.5791693166 15.7599987971 3 0.7005325628 19.0624607170 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.626203461860596 @@ 4 2 -7.390848315194907 @@ 4 3 -7.269485069048748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9308 % Double Excitation Contribution (+/-): 0.0064 % / 2.0628 % ||T1||/||T2|| : 6.8795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984851 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050538 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061381 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053552 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.066224 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060558 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0144 % / 99.9856 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.302406 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.369330 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.228744 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.369330 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.405604 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.258641 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.228744 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.258641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8759 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8295 % Double Excitation Contribution (+/-): 0.0080 % / 99.1624 % ||T1||/||T2|| : 0.0915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.068651 | | 4 1 | 3 2 | 7 | | 0.057333 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.509684 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.288018 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.326681 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.509684 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.288018 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.326681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.018216 Printed all double excitations greater than 0.199169 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= 0.700533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343814 9.355652 2 0.579181 15.760310 3 0.700544 19.062774 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.269473543958378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9308 % Double Excitation Contribution (+/-): 0.0064 % / 2.0628 % ||T1||/||T2|| : 6.8795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984851 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050538 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061381 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053552 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.066224 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060558 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0144 % / 99.9856 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.302406 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.369330 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.228744 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.369330 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.405604 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.258641 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.228744 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.258641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8759 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8295 % Double Excitation Contribution (+/-): 0.0080 % / 99.1624 % ||T1||/||T2|| : 0.0915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.068651 | | 4 1 | 3 2 | 7 | | 0.057333 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.509684 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.288018 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.326681 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.509684 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.288018 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.326681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.018216 Printed all double excitations greater than 0.199169 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= 0.579181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343809 9.355517 2 0.579375 15.765585 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= 0.579375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343809 9.355517 2 0.579374 15.765577 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.390643336862349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9308 % Double Excitation Contribution (+/-): 0.0064 % / 2.0628 % ||T1||/||T2|| : 6.8795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984851 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050538 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061381 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053552 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.066224 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060558 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0145 % / 99.9855 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.302384 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.369304 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.228782 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.369304 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.405572 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.258661 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.228782 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.258661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8759 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= 0.343809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343818 9.355752 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.626200067127463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9332 % Double Excitation Contribution (+/-): 0.0064 % / 2.0604 % ||T1||/||T2|| : 6.8835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984864 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050480 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061326 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053512 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.066190 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060545 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197922 Printed all double excitations greater than 0.028753 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9124901029 Total MP2 energy: -7.9589419833 Total CC2 energy: -7.9590546488 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1529400 | 4.16171 | 33566.440 | 96.46 | | ^1A1 | 2 | 0.2500699 | 6.80475 | 54883.992 | 96.19 | | ^1A1 | 3 | 0.2718511 | 7.39744 | 59664.416 | 95.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1347336 | 3.66629 | 29570.612 | 99.49 | | ^3A1 | 2 | 0.2265237 | 6.16402 | 49716.209 | 99.29 | | ^3A1 | 3 | 0.2712432 | 7.38090 | 59530.993 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1915272 | 5.21172 | 42035.361 | 95.68 | | ^1B1 | 2 | 0.2777885 | 7.55901 | 60967.518 | 95.73 | | ^1B1 | 3 | 0.3567832 | 9.70857 | 78304.863 | 96.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1689917 | 4.59850 | 37089.391 | 99.47 | | ^3B1 | 2 | 0.2677617 | 7.28617 | 58766.896 | 98.98 | | ^3B1 | 3 | 0.3384965 | 9.21096 | 74291.388 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1915272 | 5.21172 | 42035.361 | 95.68 | | ^1B2 | 2 | 0.2777885 | 7.55901 | 60967.518 | 95.73 | | ^1B2 | 3 | 0.3567832 | 9.70857 | 78304.863 | 96.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1689917 | 4.59850 | 37089.391 | 99.47 | | ^3B2 | 2 | 0.2677617 | 7.28617 | 58766.896 | 98.98 | | ^3B2 | 3 | 0.3384965 | 9.21096 | 74291.388 | 99.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3514645 | 9.56384 | 77137.545 | 95.63 | | ^1A2 | 2 | 0.7179203 | 19.53560 | 157565.287 | 0.05 | | ^1A2 | 3 | 0.7869697 | 21.41453 | 172719.875 | 85.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3519326 | 9.57657 | 77240.277 | 99.21 | | ^3A2 | 2 | 0.7177355 | 19.53058 | 157524.737 | 0.00 | | ^3A2 | 3 | 0.7861764 | 21.39295 | 172545.774 | 98.98 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8061146943 2 ^1A1 -7.7089847790 3 ^1A1 -7.6872035625 1 ^3A1 -7.8243210267 2 ^3A1 -7.7325309299 3 ^3A1 -7.6878114822 1 ^1B1 -7.7675274491 2 ^1B1 -7.6812661928 3 ^1B1 -7.6022714381 1 ^3B1 -7.7900629494 2 ^3B1 -7.6912929685 3 ^3B1 -7.6205581754 1 ^1B2 -7.7675274491 2 ^1B2 -7.6812661928 3 ^1B2 -7.6022714381 1 ^3B2 -7.7900629494 2 ^3B2 -7.6912929685 3 ^3B2 -7.6205581754 1 ^1A2 -7.6075901304 2 ^1A2 -7.2411343692 3 ^1A2 -7.1720849865 1 ^3A2 -7.6071220497 2 ^3A2 -7.2413191283 3 ^3A2 -7.1728782482 Total SCF energy: -7.9124901029 Total RSTAR energy: -7.9590546488 Total CCSD energy: -7.9698760237 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1452025 | 3.95116 | 31868.269 | 91.98 | | ^1A1 | 2 | 0.2427186 | 6.60471 | 53270.579 | 91.99 | | ^1A1 | 3 | 0.2669142 | 7.26310 | 58580.886 | 92.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1323200 | 3.60061 | 29040.877 | 98.83 | | ^3A1 | 2 | 0.2232014 | 6.07362 | 48987.042 | 98.46 | | ^3A1 | 3 | 0.2660303 | 7.23905 | 58386.892 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1836907 | 4.99848 | 40315.446 | 91.29 | | ^1B1 | 2 | 0.2720775 | 7.40360 | 59714.098 | 91.93 | | ^1B1 | 3 | 0.3477900 | 9.46385 | 76331.091 | 91.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1645743 | 4.47830 | 36119.891 | 98.51 | | ^3B1 | 2 | 0.2633346 | 7.16570 | 57795.262 | 98.03 | | ^3B1 | 3 | 0.3321958 | 9.03951 | 72908.559 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1836907 | 4.99848 | 40315.446 | 91.29 | | ^1B2 | 2 | 0.2720775 | 7.40360 | 59714.098 | 91.93 | | ^1B2 | 3 | 0.3477900 | 9.46385 | 76331.091 | 91.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1645743 | 4.47830 | 36119.891 | 98.51 | | ^3B2 | 2 | 0.2633346 | 7.16570 | 57795.262 | 98.03 | | ^3B2 | 3 | 0.3321958 | 9.03951 | 72908.559 | 98.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3440056 | 9.36087 | 75500.497 | 91.36 | | ^1A2 | 2 | 0.5945237 | 16.17781 | 130482.858 | 2.79 | | ^1A2 | 3 | 0.7215227 | 19.63363 | 158355.924 | 8.69 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3438779 | 9.35739 | 75472.471 | 97.97 | | ^3A2 | 2 | 0.5861157 | 15.94902 | 128637.537 | 0.00 | | ^3A2 | 3 | 0.7074642 | 19.25108 | 155270.453 | 0.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8246735056 2 ^1A1 -7.7271574022 3 ^1A1 -7.7029618636 1 ^3A1 -7.8375560517 2 ^3A1 -7.7466746341 3 ^3A1 -7.7038457660 1 ^1B1 -7.7861853360 2 ^1B1 -7.6977985736 3 ^1B1 -7.6220859806 1 ^3B1 -7.8053016916 2 ^3B1 -7.7065414336 3 ^3B1 -7.6376801833 1 ^1B2 -7.7861853360 2 ^1B2 -7.6977985736 3 ^1B2 -7.6220859806 1 ^3B2 -7.8053016916 2 ^3B2 -7.7065414336 3 ^3B2 -7.6376801833 1 ^1A2 -7.6258704455 2 ^1A2 -7.3753523727 3 ^1A2 -7.2483533373 1 ^3A2 -7.6259981417 2 ^3A2 -7.3837602759 3 ^3A2 -7.2624117781 Total SCF energy: -7.9124901029 Total RSTAR energy: -7.9698760237 Total CC3 energy: -7.9700176318 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1449154 | 3.94335 | 31805.264 | 91.78 | | ^1A1 | 2 | 0.2426007 | 6.60150 | 53244.709 | 91.87 | | ^1A1 | 3 | 0.2667985 | 7.25996 | 58555.503 | 92.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1323347 | 3.60101 | 29044.108 | 98.80 | | ^3A1 | 2 | 0.2231841 | 6.07315 | 48983.242 | 98.43 | | ^3A1 | 3 | 0.2659307 | 7.23634 | 58365.034 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1835084 | 4.99352 | 40275.448 | 91.14 | | ^1B1 | 2 | 0.2719516 | 7.40018 | 59686.470 | 91.79 | | ^1B1 | 3 | 0.3476892 | 9.46110 | 76308.948 | 91.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1645117 | 4.47659 | 36106.153 | 98.47 | | ^3B1 | 2 | 0.2632568 | 7.16358 | 57778.185 | 98.00 | | ^3B1 | 3 | 0.3321394 | 9.03797 | 72896.167 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1835084 | 4.99352 | 40275.448 | 91.14 | | ^1B2 | 2 | 0.2719516 | 7.40018 | 59686.470 | 91.79 | | ^1B2 | 3 | 0.3476892 | 9.46110 | 76308.948 | 91.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1645117 | 4.47659 | 36106.153 | 98.47 | | ^3B2 | 2 | 0.2632568 | 7.16358 | 57778.185 | 98.00 | | ^3B2 | 3 | 0.3321394 | 9.03797 | 72896.167 | 98.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3438910 | 9.35775 | 75475.352 | 91.21 | | ^1A2 | 2 | 0.5880097 | 16.00056 | 129053.220 | 2.58 | | ^1A2 | 3 | 0.7152086 | 19.46182 | 156970.148 | 7.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3438176 | 9.35575 | 75459.233 | 97.93 | | ^3A2 | 2 | 0.5793743 | 15.76558 | 127157.959 | 0.00 | | ^3A2 | 3 | 0.7005441 | 19.06277 | 153751.654 | 0.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8251021836 2 ^1A1 -7.7274168866 3 ^1A1 -7.7032191261 1 ^3A1 -7.8376829384 2 ^3A1 -7.7468335584 3 ^3A1 -7.7040869686 1 ^1B1 -7.7865091870 2 ^1B1 -7.6980660636 3 ^1B1 -7.6223284787 1 ^3B1 -7.8055058914 2 ^3B1 -7.7067608492 3 ^3B1 -7.6378782524 1 ^1B2 -7.7865091870 2 ^1B2 -7.6980660636 3 ^1B2 -7.6223284787 1 ^3B2 -7.8055058914 2 ^3B2 -7.7067608492 3 ^3B2 -7.6378782524 1 ^1A2 -7.6261266225 2 ^1A2 -7.3820078904 3 ^1A2 -7.2548090050 1 ^3A2 -7.6262000671 2 ^3A2 -7.3906433369 3 ^3A2 -7.2694735440 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 619.731 104.435 Date and time (Linux) : Wed Oct 9 17:24:37 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 20 seconds Total wall time used in DALTON: 1 minute 45 seconds Date and time (Linux) : Wed Oct 9 17:24:37 2019 Host name : nazare062.cluster