************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:25:23 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.600 ******************************************************************* *********** 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 -0.20096637 Isotope 1 1 : 0.00000000 0.00000000 1.39903363 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 -0.2009663714 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3990336286 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.631736 0.000000 1.000000 0.000000 IC 0.631736 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 799984.68 MHz ( 26.684616 cm-1) @ Nuclear repulsion energy : 1.875000000000 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 0.79613451 2.02357196 6.74990951 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.30 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.06 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.546277 -0.531719 -0.157485 -0.068519 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:25:23 2019 Host name : nazare065.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.74243330277 9.65D-01 -7.74D+00 2 0 0 0 Virial theorem: -V/T = 1.876873 @ MULPOP Li 0.50; H -0.50; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.78165077310 1.89D-01 -3.92D-02 2 0 0 0 Virial theorem: -V/T = 1.910333 @ MULPOP Li -0.09; H 0.09; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.78683717980 5.63D-02 -5.19D-03 2 0 0 0 Virial theorem: -V/T = 1.914262 @ MULPOP Li -0.22; H 0.22; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.78802471362 1.90D-02 -1.19D-03 2 0 0 0 Virial theorem: -V/T = 1.915475 @ MULPOP Li -0.22; H 0.22; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.78825099184 4.01D-03 -2.26D-04 2 0 0 0 Virial theorem: -V/T = 1.915850 @ MULPOP Li -0.21; H 0.21; ----------------------------------------------------------------------------- @ 6 -7.78826314788 5.68D-04 -1.22D-05 2 0 0 0 Virial theorem: -V/T = 1.915911 @ MULPOP Li -0.21; H 0.21; ----------------------------------------------------------------------------- @ 7 -7.78826334099 4.37D-05 -1.93D-07 2 0 0 0 Virial theorem: -V/T = 1.915924 @ MULPOP Li -0.21; H 0.21; ----------------------------------------------------------------------------- @ 8 -7.78826334157 3.13D-06 -5.82D-10 2 0 0 0 Virial theorem: -V/T = 1.915925 @ MULPOP Li -0.21; H 0.21; ----------------------------------------------------------------------------- @ 9 -7.78826334158 5.68D-07 -2.62D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.788263341575 5.68D-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 -2.46201424 -0.31567951 0.00659664 0.06368043 0.10820671 0.21059682 0.23616742 0.24484696 0.38373852 0.55621585 0.64813714 0.73606686 0.76464072 0.78774045 1.07375256 1.32990831 1.68975264 2.02029363 2.66579019 3.74731118 4.63899688 4.78664331 2 B1 0.03726638 0.12788754 0.23704751 0.37442434 0.71441144 0.74062208 0.76880229 0.94555607 1.71289868 3.76642285 4.68258354 3 B2 0.03726638 0.12788754 0.23704751 0.37442434 0.71441144 0.74062208 0.76880229 0.94555607 1.71289868 3.76642285 4.68258354 4 A2 0.23616742 0.73606686 0.78774045 3.74731118 E(LUMO) : 0.00659664 au (symmetry 1) - E(HOMO) : -0.31567951 au (symmetry 1) ------------------------------------------ gap : 0.32227615 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.189 0.023 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.788263341575 @ Nuclear repulsion: 1.875000000000 @ Electronic energy: -9.663263341575 @ Final gradient norm: 0.000000567935 Date and time (Linux) : Wed Oct 9 17:25:23 2019 Host name : nazare065.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 0.9927 0.0152 -0.0376 -0.0032 0.0967 -0.0542 -0.0000 2 Li :s 0.0067 1.4197 0.0130 -0.0605 1.1371 -0.3928 -0.0000 3 Li :s -0.0216 -0.2426 -0.0712 -2.6119 0.5673 0.9472 0.0000 4 Li :s -0.0036 -0.6498 1.2083 1.0325 -3.0234 0.7609 0.0000 5 Li :pz -0.0576 1.4259 -0.2898 -0.7030 -1.3266 0.1965 -0.0000 6 Li :pz 0.0309 -0.6127 0.1371 -1.3019 -0.0731 -0.3759 0.0000 7 Li :pz 0.0223 -0.5521 -0.4373 1.7189 0.9454 0.2667 0.0000 8 Li :dxx 0.0038 -0.0234 0.0183 -0.0338 0.0196 0.2396 0.1262 9 Li :dyy 0.0038 -0.0234 0.0183 -0.0338 0.0196 0.2396 -0.1262 10 Li :dzz 0.0029 0.0263 0.0165 -0.0047 -0.0646 0.0013 0.0000 11 Li :dxx 0.0016 -0.0351 -0.0998 0.1008 0.3281 -0.4544 -0.5847 12 Li :dyy 0.0016 -0.0351 -0.0998 0.1008 0.3281 -0.4544 0.5847 13 Li :dzz 0.0029 -0.0186 -0.0253 -0.2820 0.4863 0.7170 0.0000 14 Li :fxxz 0.0020 -0.0089 0.0020 -0.0299 0.0377 0.1509 0.0247 15 Li :fyyz 0.0020 -0.0089 0.0020 -0.0299 0.0377 0.1509 -0.0247 16 Li :fzzz 0.0016 0.0022 0.0040 -0.0505 0.0323 0.1408 0.0000 17 H :s 0.1100 0.9243 -0.1303 -0.0711 -0.0976 0.2938 0.0000 18 H :s -0.0362 -0.2530 -0.0037 -0.3339 0.4489 0.3554 0.0000 19 H :s -0.0524 -0.3067 -0.2551 2.7596 -0.0825 -2.5842 -0.0000 21 H :pz -0.0018 -0.0226 0.0138 0.0450 -0.1139 -0.1710 -0.0000 22 H :dxx -0.0011 0.0049 0.0011 0.0105 -0.0083 0.0087 -0.0049 23 H :dyy -0.0011 0.0049 0.0011 0.0105 -0.0083 0.0087 0.0049 24 H :dzz 0.0010 0.0096 -0.0025 0.0102 0.0026 0.0160 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0827 -0.1977 -0.2180 -0.0078 0.0000 2 Li :s 0.5609 0.1405 -0.8461 0.1086 0.0000 3 Li :s -9.6320 0.4301 15.8829 -4.2944 0.0000 4 Li :s 0.4100 2.1145 0.3534 0.2828 -0.0000 5 Li :pz -0.0448 1.1769 4.9341 -3.3713 0.0000 6 Li :pz -4.5012 -0.3018 1.5160 0.1054 -0.0000 7 Li :pz 1.1285 -0.5958 -2.3905 1.6624 -0.0000 8 Li :dxx -0.1702 -0.0423 0.4716 0.6064 -0.6150 9 Li :dyy -0.1702 -0.0423 0.4716 0.6064 0.6150 10 Li :dzz -0.0186 0.2829 0.0399 -0.3340 0.0000 11 Li :dxx 0.4907 -0.7962 -0.9545 -0.0835 0.3940 12 Li :dyy 0.4907 -0.7962 -0.9545 -0.0835 -0.3940 13 Li :dzz -1.0008 -1.0694 1.0426 0.3013 -0.0000 14 Li :fxxz -0.1609 -0.1484 0.5762 0.1005 0.2700 15 Li :fyyz -0.1609 -0.1484 0.5762 0.1005 -0.2700 16 Li :fzzz -0.1977 -0.1258 0.5148 0.2050 0.0000 17 H :s 0.7805 0.4287 -0.3981 -0.1187 -0.0000 18 H :s -1.4163 -1.3217 2.4686 -0.2194 0.0000 19 H :s 10.5485 0.9514 -19.1408 3.3393 -0.0000 20 H :pz -0.0146 -0.0065 0.0056 0.0190 -0.0000 21 H :pz 0.1003 0.2752 -0.2455 -0.4016 -0.0000 22 H :dxx 0.0362 0.0260 -0.0459 0.0448 -0.0023 23 H :dyy 0.0362 0.0260 -0.0459 0.0448 0.0023 24 H :dzz 0.0455 0.0015 -0.0664 0.0671 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3914 -0.4029 -0.2616 -3.5145 -2.2393 1.1164 -0.0000 2 Li :px -0.5201 -1.5524 0.3190 4.0039 1.2587 -0.5756 -0.0000 3 Li :px 1.0051 1.2763 0.0316 0.5882 0.8367 -0.4317 0.0000 4 Li :dxz 0.0315 -0.0360 -0.4150 0.1056 -1.7690 -0.1667 0.0000 5 Li :dxz -0.0947 0.1969 1.1975 0.0130 0.9354 0.2719 -0.0000 6 Li :fxxx 0.0155 0.0598 0.0255 -0.1967 0.0936 -0.1805 -0.2041 7 Li :fxyy 0.0155 0.0598 0.0255 -0.1967 0.0936 -0.1805 0.6124 8 Li :fxzz 0.0214 0.0488 -0.0849 -0.1980 -0.2676 0.6666 0.0000 9 H :px 0.0035 -0.0047 -0.0094 -0.0109 -0.0651 0.0336 -0.0000 10 H :px -0.0113 0.0111 0.2180 -0.0421 0.5785 -0.4094 -0.0000 11 H :dxz -0.0002 -0.0023 -0.0120 0.0084 -0.0147 -0.0045 -0.0000 Orbital 8 9 10 1 Li :px -5.3189 9.7773 2.9073 2 Li :px 1.2800 -5.2640 -1.1840 3 Li :px 2.4696 -3.7114 -1.2099 4 Li :dxz 0.1710 1.9433 0.0970 5 Li :dxz -0.0425 -0.5043 -0.1094 6 Li :fxxx 0.4224 -0.2258 -0.1227 7 Li :fxyy 0.4224 -0.2258 -0.1227 8 Li :fxzz 0.4645 0.3775 -0.2176 9 H :px 0.0158 0.1233 -0.4594 10 H :px -0.1819 -2.9173 0.1285 11 H :dxz -0.0184 0.0543 1.0309 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3914 -0.4029 -0.2616 -3.5145 -2.2393 1.1164 -0.0000 2 Li :py -0.5201 -1.5524 0.3190 4.0039 1.2587 -0.5756 -0.0000 3 Li :py 1.0051 1.2763 0.0316 0.5882 0.8367 -0.4317 0.0000 4 Li :dyz 0.0315 -0.0360 -0.4150 0.1056 -1.7690 -0.1667 0.0000 5 Li :dyz -0.0947 0.1969 1.1975 0.0130 0.9354 0.2719 -0.0000 6 Li :fxxy 0.0155 0.0598 0.0255 -0.1967 0.0936 -0.1805 0.6124 7 Li :fyyy 0.0155 0.0598 0.0255 -0.1967 0.0936 -0.1805 -0.2041 8 Li :fyzz 0.0214 0.0488 -0.0849 -0.1980 -0.2676 0.6666 -0.0000 9 H :py 0.0035 -0.0047 -0.0094 -0.0109 -0.0651 0.0336 -0.0000 10 H :py -0.0113 0.0111 0.2180 -0.0421 0.5785 -0.4094 0.0000 11 H :dyz -0.0002 -0.0023 -0.0120 0.0084 -0.0147 -0.0045 -0.0000 Orbital 8 9 10 1 Li :py -5.3189 9.7773 2.9073 2 Li :py 1.2800 -5.2640 -1.1840 3 Li :py 2.4696 -3.7114 -1.2099 4 Li :dyz 0.1710 1.9433 0.0970 5 Li :dyz -0.0425 -0.5043 -0.1094 6 Li :fxxy 0.4224 -0.2258 -0.1227 7 Li :fyyy 0.4224 -0.2258 -0.1227 8 Li :fyzz 0.4645 0.3775 -0.2176 9 H :py 0.0158 0.1233 -0.4594 10 H :py -0.1819 -2.9173 0.1285 11 H :dyz -0.0184 0.0543 1.0309 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2523 -1.2299 -0.7857 -0.3195 2 Li :dxy 1.1694 0.7879 0.4449 0.1457 3 Li :fxyz -0.0493 0.5401 -0.8483 -0.2197 4 H :dxy 0.0097 -0.0047 0.0333 1.0589 Total CPU time used in SIRIUS : 0.26 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:25:23 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4620 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -7.8176881548260253 Iter. 1: Coupled cluster CC2 energy : -7.8176864813293347 Iter. 2: Coupled cluster CC2 energy : -7.8177452074818783 Iter. 3: Coupled cluster CC2 energy : -7.8177474306790149 Iter. 4: Coupled cluster CC2 energy : -7.8177464131639658 Iter. 5: Coupled cluster CC2 energy : -7.8177468789771201 Iter. 6: Coupled cluster CC2 energy : -7.8177468760921212 CC2 energy converged to within 0.10D-07 is -7.817746876092 Final 2-norm of the CC vector function: 3.95977591D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7882633416 Total MP2 energy: -7.8176881548 Total CC2 energy: -7.8177468761 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1408794026 3.8335235506 2 0.2431538695 6.6165533662 3 0.2623312872 7.1383974476 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.676867473523878 @@ 1 2 -7.574593006552703 @@ 1 3 -7.555415588843071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6588 % Double Excitation Contribution : 3.3412 % ||T1||/||T2|| : 5.3786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.871797 | | 1 1 | 2 1 | 2 | | 0.214384 | | 1 1 | 3 1 | 3 | | 0.367738 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067166 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087781 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.069334 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.066527 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.056531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196630 Printed all double excitations greater than 0.036558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9361 % Double Excitation Contribution : 4.0639 % ||T1||/||T2|| : 4.8587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.910798 | | 1 1 | 3 1 | 3 | | -0.307716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.055627 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.095395 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.048153 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.059103 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.101699 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.042621 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.056398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195894 Printed all double excitations greater than 0.040318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8636 % Double Excitation Contribution : 4.1364 % ||T1||/||T2|| : 4.8141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.430712 | | 1 1 | 2 1 | 2 | | 0.222139 | | 1 1 | 3 1 | 3 | | 0.824337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048944 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.076637 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.049323 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.076375 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064427 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.073582 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.058322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195820 Printed all double excitations greater than 0.040676 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1207750506 3.2864563062 2 0.2187995855 5.9538395853 3 0.2620911214 7.1318622032 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.696971825442880 @@ 1 2 -7.598947290616999 @@ 1 3 -7.555655754664837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5326 % Double Excitation Contribution (+/-): 0.0000 % / 0.4674 % ||T1||/||T2|| : 14.5926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.822927 | | 1 1 | 2 1 | 2 | | 0.360895 | | 1 1 | 3 1 | 3 | | 0.304498 | | 1 1 | 4 1 | 4 | | -0.201626 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023456 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026497 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.028602 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.015475 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.027609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2576 % Double Excitation Contribution (+/-): 0.0000 % / 0.7424 % ||T1||/||T2|| : 11.5630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.311292 | | 1 1 | 2 1 | 2 | | 0.780284 | | 1 1 | 3 1 | 3 | | -0.367460 | | 1 1 | 6 1 | 6 | | -0.333498 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046405 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.017770 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021893 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022726 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.030072 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.025832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9598 % Double Excitation Contribution (+/-): 0.0000 % / 1.0402 % ||T1||/||T2|| : 9.7535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.448776 | | 1 1 | 3 1 | 3 | | 0.838603 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039128 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028308 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024602 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030451 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039977 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032181 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.036139 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.028594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020399 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1826613986 4.9704694969 2 0.2694317804 7.3316116938 3 0.3492778723 9.5043343782 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.635085477518880 @@ 2 2 -7.548315095731144 @@ 2 3 -7.468469003830066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6697 % Double Excitation Contribution : 4.3303 % ||T1||/||T2|| : 4.7003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.791305 | | 2 1 | 2 1 | 2 | | -0.547370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072248 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081149 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068424 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.073551 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.056568 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047529 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044424 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195622 Printed all double excitations greater than 0.041619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6204 % Double Excitation Contribution : 4.3796 % ||T1||/||T2|| : 4.6726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.565890 | | 2 1 | 2 1 | 2 | | 0.763883 | | 2 1 | 4 1 | 4 | | 0.218413 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056343 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075286 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.043410 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.067277 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.059847 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.066438 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.063233 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.065410 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.057344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.195571 Printed all double excitations greater than 0.041855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9976 % Double Excitation Contribution : 4.0024 % ||T1||/||T2|| : 4.8975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.966310 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.061383 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.085606 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065034 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.099877 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.046830 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195957 Printed all double excitations greater than 0.040012 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1564321398 4.2567350576 2 0.2585375736 7.0351652470 3 0.3328439941 9.0571458063 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.661314736340896 @@ 2 2 -7.559209302525825 @@ 2 3 -7.484902881959318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5012 % Double Excitation Contribution (+/-): 0.0000 % / 0.4988 % ||T1||/||T2|| : 14.1240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.676154 | | 2 1 | 2 1 | 2 | | -0.639013 | | 2 1 | 3 1 | 3 | | 0.261581 | | 2 1 | 4 1 | 4 | | -0.224357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020156 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026508 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020600 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027236 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.020887 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016182 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.014166 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.017417 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9369 % Double Excitation Contribution (+/-): 0.0000 % / 1.0631 % ||T1||/||T2|| : 9.6472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.722288 | | 2 1 | 2 1 | 2 | | 0.606315 | | 2 1 | 4 1 | 4 | | 0.243339 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034131 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042605 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031999 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042349 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028075 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022185 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.027479 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.024125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2216 % Double Excitation Contribution (+/-): 0.0000 % / 0.7784 % ||T1||/||T2|| : 11.2903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.339270 | | 2 1 | 3 1 | 3 | | 0.923562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019587 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.020366 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032549 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.035830 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029692 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.033075 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017645 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1826613986 4.9704694969 2 0.2694317804 7.3316116938 3 0.3492778723 9.5043343782 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.635085477518881 @@ 3 2 -7.548315095731144 @@ 3 3 -7.468469003830066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6697 % Double Excitation Contribution : 4.3303 % ||T1||/||T2|| : 4.7003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.791305 | | 3 1 | 2 1 | 2 | | -0.547370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072248 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081149 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068424 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.073551 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.056568 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047529 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044424 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195622 Printed all double excitations greater than 0.041619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6204 % Double Excitation Contribution : 4.3796 % ||T1||/||T2|| : 4.6726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.565890 | | 3 1 | 2 1 | 2 | | 0.763883 | | 3 1 | 4 1 | 4 | | 0.218413 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056343 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075286 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.043410 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.067277 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.059847 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.066438 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.063233 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.065410 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.057344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.195571 Printed all double excitations greater than 0.041855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9976 % Double Excitation Contribution : 4.0024 % ||T1||/||T2|| : 4.8975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.966310 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.061383 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.085606 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065034 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.099877 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.046830 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195957 Printed all double excitations greater than 0.040012 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1564321398 4.2567350576 2 0.2585375736 7.0351652470 3 0.3328439941 9.0571458063 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.661314736340898 @@ 3 2 -7.559209302525823 @@ 3 3 -7.484902881959318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5012 % Double Excitation Contribution (+/-): 0.0000 % / 0.4988 % ||T1||/||T2|| : 14.1240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.676154 | | 3 1 | 2 1 | 2 | | -0.639013 | | 3 1 | 3 1 | 3 | | 0.261581 | | 3 1 | 4 1 | 4 | | -0.224357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020156 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026508 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020600 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027236 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.020887 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016182 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.014166 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.017417 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9369 % Double Excitation Contribution (+/-): 0.0000 % / 1.0631 % ||T1||/||T2|| : 9.6472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.722288 | | 3 1 | 2 1 | 2 | | 0.606315 | | 3 1 | 4 1 | 4 | | 0.243339 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034131 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042605 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031999 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042349 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028075 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022185 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.027479 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.024125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2216 % Double Excitation Contribution (+/-): 0.0000 % / 0.7784 % ||T1||/||T2|| : 11.2903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.339270 | | 3 1 | 3 1 | 3 | | 0.923562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019587 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.020366 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032549 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.035830 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029692 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.033075 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017645 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3435519293 9.3485235438 2 0.7060866788 19.2135959019 3 0.7733300267 21.0433804778 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.474194946809440 @@ 4 2 -7.111660197309886 @@ 4 3 -7.044416849385298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5015 % Double Excitation Contribution : 4.4985 % ||T1||/||T2|| : 4.6076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.973382 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.079138 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.090302 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.083096 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.085708 | | 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.043759 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.066624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0561 % Double Excitation Contribution : 99.9439 % ||T1||/||T2|| : 0.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.022812 | | 4 1 | 3 1 | 3 | | 0.005884 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004737 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3628 % Double Excitation Contribution : 14.6372 % ||T1||/||T2|| : 2.4149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.711783 | | 4 1 | 3 1 | 3 | | 0.582509 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.196498 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.196520 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.125248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.184784 Printed all double excitations greater than 0.076517 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3440521248 9.3621345565 2 0.7058917768 19.2082923490 3 0.7720251158 21.0078720464 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.473694751281604 @@ 4 2 -7.111855099299003 @@ 4 3 -7.045721760270399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2028 % Double Excitation Contribution (+/-): 0.0000 % / 0.7972 % ||T1||/||T2|| : 11.1552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.990860 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.033092 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.040693 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033552 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.041288 | | 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.018539 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.033188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0083 % Double Excitation Contribution (+/-): 0.0000 % / 0.9917 % ||T1||/||T2|| : 9.9920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.662064 | | 4 1 | 3 1 | 3 | | -0.737952 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040091 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.040095 | | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.026962 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.024807 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 145 | -0.020286 | | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 147 | 0.020731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019917 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -7.8177468760921212 Iter. 1: Coupled cluster CCSD energy : -7.8236305159852604 Iter. 2: Coupled cluster CCSD energy : -7.8266651624305927 Iter. 3: Coupled cluster CCSD energy : -7.8267673395111190 Iter. 4: Coupled cluster CCSD energy : -7.8268224369919572 Iter. 5: Coupled cluster CCSD energy : -7.8268213827552948 Iter. 6: Coupled cluster CCSD energy : -7.8268235716721062 Iter. 7: Coupled cluster CCSD energy : -7.8268270590121514 Iter. 8: Coupled cluster CCSD energy : -7.8268274708544432 Iter. 9: Coupled cluster CCSD energy : -7.8268273111565074 Iter. 10: Coupled cluster CCSD energy : -7.8268272447631908 Iter. 11: Coupled cluster CCSD energy : -7.8268272224280331 Iter. 12: Coupled cluster CCSD energy : -7.8268272392119238 Iter. 13: Coupled cluster CCSD energy : -7.8268272438554760 CCSD energy converged to within 0.10D-07 is -7.826827243855 Final 2-norm of the CC vector function: 1.28789550D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7882633416 Total RSTAR energy: -7.8177468761 Total CCSD energy: -7.8268272439 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1324815267 3.6050057247 2 0.2347179188 6.3869994700 3 0.2568115160 6.9881968307 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.694345717119716 @@ 1 2 -7.592109325034364 @@ 1 3 -7.570015727881127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3327 % Double Excitation Contribution : 8.6673 % ||T1||/||T2|| : 3.2462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.844430 | | 1 1 | 2 1 | 2 | | 0.217931 | | 1 1 | 3 1 | 3 | | 0.356943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091866 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129326 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108240 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.120436 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0000 % Double Excitation Contribution : 9.0000 % ||T1||/||T2|| : 3.1798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.874352 | | 1 1 | 3 1 | 3 | | -0.326645 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084123 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.117912 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092841 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.159659 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.106332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.190788 Printed all double excitations greater than 0.060000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7572 % Double Excitation Contribution : 8.2428 % ||T1||/||T2|| : 3.3364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.429582 | | 1 1 | 2 1 | 2 | | 0.239908 | | 1 1 | 3 1 | 3 | | 0.794897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084429 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.069711 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102830 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090940 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.113750 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.191580 Printed all double excitations greater than 0.057421 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1189967118 3.2380652442 2 0.2147965765 5.8449121701 3 0.2560828320 6.9683683300 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.707830532065215 @@ 1 2 -7.612030667357578 @@ 1 3 -7.570744411895842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8127 % Double Excitation Contribution (+/-): 0.0000 % / 1.1873 % ||T1||/||T2|| : 9.1229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831678 | | 1 1 | 2 1 | 2 | | 0.338588 | | 1 1 | 3 1 | 3 | | 0.316606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034116 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037015 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048693 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.022485 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046955 | | 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.022329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2372 % Double Excitation Contribution (+/-): 0.0000 % / 1.7628 % ||T1||/||T2|| : 7.4650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.256038 | | 1 1 | 2 1 | 2 | | 0.798353 | | 1 1 | 3 1 | 3 | | -0.366611 | | 1 1 | 6 1 | 6 | | -0.329215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.061959 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.036889 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027022 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036398 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042588 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045836 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198229 Printed all double excitations greater than 0.026554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7290 % Double Excitation Contribution (+/-): 0.0000 % / 2.2710 % ||T1||/||T2|| : 6.5600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.452204 | | 1 1 | 2 1 | 2 | | 0.201524 | | 1 1 | 3 1 | 3 | | 0.824827 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043458 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046867 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032921 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.043320 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033399 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.052142 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045943 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.058751 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030140 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1737540942 4.7280894159 2 0.2630112433 7.1568999941 3 0.3391000481 9.2273816936 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.653073149634136 @@ 2 2 -7.563816000513793 @@ 2 3 -7.487727195786012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3887 % Double Excitation Contribution : 9.6113 % ||T1||/||T2|| : 3.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.759123 | | 2 1 | 2 1 | 2 | | -0.542829 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190146 Printed all double excitations greater than 0.062004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0778 % Double Excitation Contribution : 8.9222 % ||T1||/||T2|| : 3.1950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.569890 | | 2 1 | 2 1 | 2 | | 0.732130 | | 2 1 | 4 1 | 4 | | 0.211648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063531 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080443 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060624 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.095269 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073102 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085972 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.092131 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088723 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.103983 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.190869 Printed all double excitations greater than 0.059740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4709 % Double Excitation Contribution : 9.5291 % ||T1||/||T2|| : 3.0813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.933881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.100398 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.128598 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102950 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.158657 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120605 | | 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.068223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.190232 Printed all double excitations greater than 0.061739 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1523262294 4.1450075546 2 0.2534715924 6.8973128859 3 0.3254869840 8.8569513774 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.674501014414679 @@ 2 2 -7.573355651501671 @@ 2 3 -7.501340259839870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4129 % Double Excitation Contribution (+/-): 0.0000 % / 1.5871 % ||T1||/||T2|| : 7.8745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.683023 | | 2 1 | 2 1 | 2 | | -0.631421 | | 2 1 | 3 1 | 3 | | 0.252604 | | 2 1 | 4 1 | 4 | | -0.213899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8017 % Double Excitation Contribution (+/-): 0.0000 % / 2.1983 % ||T1||/||T2|| : 6.6701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.704068 | | 2 1 | 2 1 | 2 | | 0.619275 | | 2 1 | 4 1 | 4 | | 0.245943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042021 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049444 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042185 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.059694 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048879 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031856 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037978 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030009 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040396 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197790 Printed all double excitations greater than 0.029653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8727 % Double Excitation Contribution (+/-): 0.0000 % / 2.1273 % ||T1||/||T2|| : 6.7829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.317253 | | 2 1 | 3 1 | 3 | | 0.924282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.030202 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.053503 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056810 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047878 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.061594 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029170 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1737540942 4.7280894159 2 0.2630112433 7.1568999941 3 0.3391000481 9.2273816936 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.653073149634135 @@ 3 2 -7.563816000513794 @@ 3 3 -7.487727195786013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3887 % Double Excitation Contribution : 9.6113 % ||T1||/||T2|| : 3.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.759123 | | 3 1 | 2 1 | 2 | | -0.542829 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190146 Printed all double excitations greater than 0.062004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0778 % Double Excitation Contribution : 8.9222 % ||T1||/||T2|| : 3.1950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.569890 | | 3 1 | 2 1 | 2 | | 0.732130 | | 3 1 | 4 1 | 4 | | 0.211648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063531 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080443 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060624 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.095269 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073102 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085972 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.092131 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088723 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.103983 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.190869 Printed all double excitations greater than 0.059740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4709 % Double Excitation Contribution : 9.5291 % ||T1||/||T2|| : 3.0813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.933881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.100398 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.128598 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102950 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.158657 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120605 | | 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.068223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.190232 Printed all double excitations greater than 0.061739 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1523262294 4.1450075546 2 0.2534715924 6.8973128859 3 0.3254869840 8.8569513774 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.674501014414678 @@ 3 2 -7.573355651501671 @@ 3 3 -7.501340259839870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4129 % Double Excitation Contribution (+/-): 0.0000 % / 1.5871 % ||T1||/||T2|| : 7.8745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.683023 | | 3 1 | 2 1 | 2 | | -0.631421 | | 3 1 | 3 1 | 3 | | 0.252604 | | 3 1 | 4 1 | 4 | | -0.213899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8017 % Double Excitation Contribution (+/-): 0.0000 % / 2.1983 % ||T1||/||T2|| : 6.6701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.704068 | | 3 1 | 2 1 | 2 | | 0.619275 | | 3 1 | 4 1 | 4 | | 0.245943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042021 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049444 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042185 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.059694 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048879 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031856 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037978 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030009 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040396 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197790 Printed all double excitations greater than 0.029653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8727 % Double Excitation Contribution (+/-): 0.0000 % / 2.1273 % ||T1||/||T2|| : 6.7829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.317253 | | 3 1 | 3 1 | 3 | | 0.924282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.030202 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.053503 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056810 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047878 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.061594 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029170 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3348274117 9.1111173436 2 0.5565377133 15.1441615435 3 0.6887741803 18.7424988542 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.491999832160900 @@ 4 2 -7.270289530571223 @@ 4 3 -7.138053063550771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3214 % Double Excitation Contribution : 9.6786 % ||T1||/||T2|| : 3.0548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945980 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106663 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.124073 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107345 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.141288 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.190075 Printed all double excitations greater than 0.062221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7421 % Double Excitation Contribution : 97.2579 % ||T1||/||T2|| : 0.1679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.064593 | | 4 1 | 2 1 | 2 | | -0.062320 | | 4 1 | 3 1 | 3 | | -0.138896 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.275680 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356098 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356099 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.410882 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.233474 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.233474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7967 Printed all single excitations greater than 0.033118 Printed all double excitations greater than 0.197239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7263 % Double Excitation Contribution : 94.2737 % ||T1||/||T2|| : 0.2465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.125404 | | 4 1 | 3 1 | 3 | | 0.199762 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.461885 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.248993 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.248940 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.421703 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.234870 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.234873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8253 Printed all single excitations greater than 0.047859 Printed all double excitations greater than 0.194189 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3350226814 9.1164309021 2 0.5473880103 14.8951854611 3 0.6735992248 18.3295673091 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.491804562476583 @@ 4 2 -7.279439233523318 @@ 4 3 -7.153228019071299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7297 % Double Excitation Contribution (+/-): 0.0000 % / 2.2703 % ||T1||/||T2|| : 6.5611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983604 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054757 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.063751 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054435 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.072833 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061902 | | 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.031523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.276989 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361900 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.203812 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361900 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.429456 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.247346 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.203812 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.247346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8535 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6647 % Double Excitation Contribution (+/-): 0.0000 % / 99.3353 % ||T1||/||T2|| : 0.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.017705 | | 4 1 | 2 1 | 2 | | 0.064761 | | 4 1 | 3 1 | 3 | | 0.046194 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503129 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.257338 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.358170 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503129 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.257338 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.358170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.016306 Printed all double excitations greater than 0.199334 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -7.8268272438554760 Iter. 1: Coupled cluster CC3 energy : -7.8268272425889807 CC3 energy converged to within 0.10D-07 is -7.826827242589 Final 2-norm of the CC vector function: 6.61932208D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7882633416 Total RSTAR energy: -7.8268272439 Total CC3 energy: -7.8268272426 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.256812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1324815291 3.6050057900 2 0.2347179200 6.3869995027 3 0.2568115164 6.9881968420 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.694345713455455 @@ 1 2 -7.592109322567362 @@ 1 3 -7.570015726201893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3327 % Double Excitation Contribution : 8.6673 % ||T1||/||T2|| : 3.2462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.844430 | | 1 1 | 2 1 | 2 | | 0.217931 | | 1 1 | 3 1 | 3 | | 0.356943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091866 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129326 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108240 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.120436 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0000 % Double Excitation Contribution : 9.0000 % ||T1||/||T2|| : 3.1798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.874352 | | 1 1 | 3 1 | 3 | | -0.326645 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084123 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.117912 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092841 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.159659 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.106332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.190788 Printed all double excitations greater than 0.060000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7572 % Double Excitation Contribution : 8.2428 % ||T1||/||T2|| : 3.3364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.429582 | | 1 1 | 2 1 | 2 | | 0.239908 | | 1 1 | 3 1 | 3 | | 0.794897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084429 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.069711 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102830 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090940 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.113750 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.191580 Printed all double excitations greater than 0.057421 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= 0.256812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132482 3.605006 2 0.234718 6.387000 3 0.256812 6.988197 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 -7.570015726201895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3327 % Double Excitation Contribution : 8.6673 % ||T1||/||T2|| : 3.2462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.844430 | | 1 1 | 2 1 | 2 | | 0.217931 | | 1 1 | 3 1 | 3 | | 0.356943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091866 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129326 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108240 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.120436 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0000 % Double Excitation Contribution : 9.0000 % ||T1||/||T2|| : 3.1798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.874352 | | 1 1 | 3 1 | 3 | | -0.326645 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084123 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.117912 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092841 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.159659 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.106332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.190788 Printed all double excitations greater than 0.060000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7572 % Double Excitation Contribution : 8.2428 % ||T1||/||T2|| : 3.3364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.429582 | | 1 1 | 2 1 | 2 | | 0.239908 | | 1 1 | 3 1 | 3 | | 0.794897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084429 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.069711 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102830 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090940 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.113750 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.191580 Printed all double excitations greater than 0.057421 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= 0.234718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132482 3.605006 2 0.234718 6.387000 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 -7.592109322567362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3327 % Double Excitation Contribution : 8.6673 % ||T1||/||T2|| : 3.2462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.844430 | | 1 1 | 2 1 | 2 | | 0.217931 | | 1 1 | 3 1 | 3 | | 0.356943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091866 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129326 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108240 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.120436 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0000 % Double Excitation Contribution : 9.0000 % ||T1||/||T2|| : 3.1798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.874352 | | 1 1 | 3 1 | 3 | | -0.326645 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084123 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.117912 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092841 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.159659 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.106332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.190788 Printed all double excitations greater than 0.060000 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132482 3.605006 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.694345713455453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3327 % Double Excitation Contribution : 8.6673 % ||T1||/||T2|| : 3.2462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.844430 | | 1 1 | 2 1 | 2 | | 0.217931 | | 1 1 | 3 1 | 3 | | 0.356943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091866 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129326 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108240 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.120436 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058881 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.256083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1189967100 3.2380651959 2 0.2147965781 5.8449122127 3 0.2560828339 6.9683683835 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.707830532575027 @@ 1 2 -7.612030664526166 @@ 1 3 -7.570744408664392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8127 % Double Excitation Contribution (+/-): 0.0000 % / 1.1873 % ||T1||/||T2|| : 9.1229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831678 | | 1 1 | 2 1 | 2 | | 0.338588 | | 1 1 | 3 1 | 3 | | 0.316606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034116 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037015 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048693 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.022485 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046955 | | 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.022329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2372 % Double Excitation Contribution (+/-): 0.0000 % / 1.7628 % ||T1||/||T2|| : 7.4650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.256038 | | 1 1 | 2 1 | 2 | | 0.798353 | | 1 1 | 3 1 | 3 | | -0.366611 | | 1 1 | 6 1 | 6 | | -0.329215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.061959 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.036889 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027022 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036398 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042588 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045836 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198229 Printed all double excitations greater than 0.026554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7290 % Double Excitation Contribution (+/-): 0.0000 % / 2.2710 % ||T1||/||T2|| : 6.5600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.452204 | | 1 1 | 2 1 | 2 | | 0.201524 | | 1 1 | 3 1 | 3 | | 0.824827 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043458 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046867 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032921 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.043320 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033399 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.052142 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045943 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.058751 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030140 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= 0.256083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118997 3.238065 2 0.214797 5.844912 3 0.256083 6.968368 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 -7.570744408664391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8127 % Double Excitation Contribution (+/-): 0.0000 % / 1.1873 % ||T1||/||T2|| : 9.1229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831678 | | 1 1 | 2 1 | 2 | | 0.338588 | | 1 1 | 3 1 | 3 | | 0.316606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034116 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037015 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048693 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.022485 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046955 | | 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.022329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2372 % Double Excitation Contribution (+/-): 0.0000 % / 1.7628 % ||T1||/||T2|| : 7.4650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.256038 | | 1 1 | 2 1 | 2 | | 0.798353 | | 1 1 | 3 1 | 3 | | -0.366611 | | 1 1 | 6 1 | 6 | | -0.329215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.061959 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.036889 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027022 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036398 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042588 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045836 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198229 Printed all double excitations greater than 0.026554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7290 % Double Excitation Contribution (+/-): 0.0000 % / 2.2710 % ||T1||/||T2|| : 6.5600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.452204 | | 1 1 | 2 1 | 2 | | 0.201524 | | 1 1 | 3 1 | 3 | | 0.824827 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043458 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046867 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032921 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.043320 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033399 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.052142 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045943 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.058751 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030140 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= 0.214797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118997 3.238065 2 0.214797 5.844912 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.612030664526166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8127 % Double Excitation Contribution (+/-): 0.0000 % / 1.1873 % ||T1||/||T2|| : 9.1229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831678 | | 1 1 | 2 1 | 2 | | 0.338588 | | 1 1 | 3 1 | 3 | | 0.316606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034116 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037015 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048693 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.022485 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046955 | | 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.022329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2372 % Double Excitation Contribution (+/-): 0.0000 % / 1.7628 % ||T1||/||T2|| : 7.4650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.256038 | | 1 1 | 2 1 | 2 | | 0.798353 | | 1 1 | 3 1 | 3 | | -0.366611 | | 1 1 | 6 1 | 6 | | -0.329215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.061959 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.036889 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027022 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036398 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042588 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045836 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198229 Printed all double excitations greater than 0.026554 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118997 3.238065 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.707830532575026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8127 % Double Excitation Contribution (+/-): 0.0000 % / 1.1873 % ||T1||/||T2|| : 9.1229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831678 | | 1 1 | 2 1 | 2 | | 0.338588 | | 1 1 | 3 1 | 3 | | 0.316606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034116 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037015 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048693 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.022485 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046955 | | 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.022329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021792 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.339100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1737540941 4.7280894139 2 0.2630112432 7.1568999898 3 0.3391000478 9.2273816873 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.653073148441661 @@ 2 2 -7.563815999406637 @@ 2 3 -7.487727194753993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3887 % Double Excitation Contribution : 9.6113 % ||T1||/||T2|| : 3.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.759123 | | 2 1 | 2 1 | 2 | | -0.542829 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190146 Printed all double excitations greater than 0.062004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0778 % Double Excitation Contribution : 8.9222 % ||T1||/||T2|| : 3.1950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.569890 | | 2 1 | 2 1 | 2 | | 0.732130 | | 2 1 | 4 1 | 4 | | 0.211648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063531 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080443 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060624 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.095269 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073102 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085972 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.092131 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088723 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.103983 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.190869 Printed all double excitations greater than 0.059740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4709 % Double Excitation Contribution : 9.5291 % ||T1||/||T2|| : 3.0813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.933881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.100398 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.128598 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102950 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.158657 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120605 | | 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.068223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.190232 Printed all double excitations greater than 0.061739 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= 0.339100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173754 4.728089 2 0.263011 7.156900 3 0.339100 9.227382 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 -7.487727194753992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3887 % Double Excitation Contribution : 9.6113 % ||T1||/||T2|| : 3.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.759123 | | 2 1 | 2 1 | 2 | | -0.542829 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190146 Printed all double excitations greater than 0.062004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0778 % Double Excitation Contribution : 8.9222 % ||T1||/||T2|| : 3.1950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.569890 | | 2 1 | 2 1 | 2 | | 0.732130 | | 2 1 | 4 1 | 4 | | 0.211648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063531 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080443 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060624 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.095269 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073102 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085972 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.092131 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088723 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.103983 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.190869 Printed all double excitations greater than 0.059740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4709 % Double Excitation Contribution : 9.5291 % ||T1||/||T2|| : 3.0813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.933881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.100398 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.128598 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102950 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.158657 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120605 | | 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.068223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.190232 Printed all double excitations greater than 0.061739 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= 0.263011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173754 4.728089 2 0.263011 7.156900 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.563815999406637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3887 % Double Excitation Contribution : 9.6113 % ||T1||/||T2|| : 3.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.759123 | | 2 1 | 2 1 | 2 | | -0.542829 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190146 Printed all double excitations greater than 0.062004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0778 % Double Excitation Contribution : 8.9222 % ||T1||/||T2|| : 3.1950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.569890 | | 2 1 | 2 1 | 2 | | 0.732130 | | 2 1 | 4 1 | 4 | | 0.211648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063531 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080443 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060624 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.095269 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073102 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085972 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.092131 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088723 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.103983 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.190869 Printed all double excitations greater than 0.059740 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173754 4.728089 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.653073148441662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3887 % Double Excitation Contribution : 9.6113 % ||T1||/||T2|| : 3.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.759123 | | 2 1 | 2 1 | 2 | | -0.542829 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190146 Printed all double excitations greater than 0.062004 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.325487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1523262303 4.1450075773 2 0.2534715942 6.8973129358 3 0.3254869859 8.8569514283 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.674501012313606 @@ 2 2 -7.573355648397880 @@ 2 3 -7.501340256700987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4129 % Double Excitation Contribution (+/-): 0.0000 % / 1.5871 % ||T1||/||T2|| : 7.8745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.683023 | | 2 1 | 2 1 | 2 | | -0.631421 | | 2 1 | 3 1 | 3 | | 0.252604 | | 2 1 | 4 1 | 4 | | -0.213899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8017 % Double Excitation Contribution (+/-): 0.0000 % / 2.1983 % ||T1||/||T2|| : 6.6701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.704068 | | 2 1 | 2 1 | 2 | | 0.619275 | | 2 1 | 4 1 | 4 | | 0.245943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042021 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049444 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042185 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.059694 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048879 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031856 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037978 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030009 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040396 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197790 Printed all double excitations greater than 0.029653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8727 % Double Excitation Contribution (+/-): 0.0000 % / 2.1273 % ||T1||/||T2|| : 6.7829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.317253 | | 2 1 | 3 1 | 3 | | 0.924282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.030202 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.053503 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056810 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047878 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.061594 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029170 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= 0.325487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152326 4.145008 2 0.253472 6.897313 3 0.325487 8.856951 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 -7.501340256700987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4129 % Double Excitation Contribution (+/-): 0.0000 % / 1.5871 % ||T1||/||T2|| : 7.8745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.683023 | | 2 1 | 2 1 | 2 | | -0.631421 | | 2 1 | 3 1 | 3 | | 0.252604 | | 2 1 | 4 1 | 4 | | -0.213899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8017 % Double Excitation Contribution (+/-): 0.0000 % / 2.1983 % ||T1||/||T2|| : 6.6701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.704068 | | 2 1 | 2 1 | 2 | | 0.619275 | | 2 1 | 4 1 | 4 | | 0.245943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042021 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049444 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042185 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.059694 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048879 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031856 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037978 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030009 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040396 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197790 Printed all double excitations greater than 0.029653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8727 % Double Excitation Contribution (+/-): 0.0000 % / 2.1273 % ||T1||/||T2|| : 6.7829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.317253 | | 2 1 | 3 1 | 3 | | 0.924282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.030202 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.053503 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056810 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047878 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.061594 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029170 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= 0.253472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152326 4.145008 2 0.253472 6.897313 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.573355648397880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4129 % Double Excitation Contribution (+/-): 0.0000 % / 1.5871 % ||T1||/||T2|| : 7.8745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.683023 | | 2 1 | 2 1 | 2 | | -0.631421 | | 2 1 | 3 1 | 3 | | 0.252604 | | 2 1 | 4 1 | 4 | | -0.213899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8017 % Double Excitation Contribution (+/-): 0.0000 % / 2.1983 % ||T1||/||T2|| : 6.6701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.704068 | | 2 1 | 2 1 | 2 | | 0.619275 | | 2 1 | 4 1 | 4 | | 0.245943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042021 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049444 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042185 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.059694 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048879 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031856 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037978 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030009 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040396 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197790 Printed all double excitations greater than 0.029653 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152326 4.145008 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.674501012313607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4129 % Double Excitation Contribution (+/-): 0.0000 % / 1.5871 % ||T1||/||T2|| : 7.8745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.683023 | | 2 1 | 2 1 | 2 | | -0.631421 | | 2 1 | 3 1 | 3 | | 0.252604 | | 2 1 | 4 1 | 4 | | -0.213899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025196 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.339100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1737540941 4.7280894139 2 0.2630112432 7.1568999898 3 0.3391000478 9.2273816873 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.653073148441661 @@ 3 2 -7.563815999406639 @@ 3 3 -7.487727194753994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3887 % Double Excitation Contribution : 9.6113 % ||T1||/||T2|| : 3.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.759123 | | 3 1 | 2 1 | 2 | | -0.542829 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190146 Printed all double excitations greater than 0.062004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0778 % Double Excitation Contribution : 8.9222 % ||T1||/||T2|| : 3.1950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.569890 | | 3 1 | 2 1 | 2 | | 0.732130 | | 3 1 | 4 1 | 4 | | 0.211648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063531 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080443 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060624 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.095269 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073102 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085972 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.092131 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088723 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.103983 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.190869 Printed all double excitations greater than 0.059740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4709 % Double Excitation Contribution : 9.5291 % ||T1||/||T2|| : 3.0813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.933881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.100398 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.128598 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102950 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.158657 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120605 | | 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.068223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.190232 Printed all double excitations greater than 0.061739 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= 0.339100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173754 4.728089 2 0.263011 7.156900 3 0.339100 9.227382 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 -7.487727194753994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3887 % Double Excitation Contribution : 9.6113 % ||T1||/||T2|| : 3.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.759123 | | 3 1 | 2 1 | 2 | | -0.542829 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190146 Printed all double excitations greater than 0.062004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0778 % Double Excitation Contribution : 8.9222 % ||T1||/||T2|| : 3.1950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.569890 | | 3 1 | 2 1 | 2 | | 0.732130 | | 3 1 | 4 1 | 4 | | 0.211648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063531 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080443 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060624 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.095269 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073102 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085972 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.092131 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088723 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.103983 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.190869 Printed all double excitations greater than 0.059740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4709 % Double Excitation Contribution : 9.5291 % ||T1||/||T2|| : 3.0813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.933881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.100398 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.128598 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102950 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.158657 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120605 | | 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.068223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.190232 Printed all double excitations greater than 0.061739 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= 0.263011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173754 4.728089 2 0.263011 7.156900 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.563815999406639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3887 % Double Excitation Contribution : 9.6113 % ||T1||/||T2|| : 3.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.759123 | | 3 1 | 2 1 | 2 | | -0.542829 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190146 Printed all double excitations greater than 0.062004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0778 % Double Excitation Contribution : 8.9222 % ||T1||/||T2|| : 3.1950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.569890 | | 3 1 | 2 1 | 2 | | 0.732130 | | 3 1 | 4 1 | 4 | | 0.211648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063531 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080443 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060624 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.095269 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073102 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085972 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.092131 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088723 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.103983 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.190869 Printed all double excitations greater than 0.059740 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173754 4.728089 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.653073148441661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3887 % Double Excitation Contribution : 9.6113 % ||T1||/||T2|| : 3.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.759123 | | 3 1 | 2 1 | 2 | | -0.542829 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190146 Printed all double excitations greater than 0.062004 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.325487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1523262303 4.1450075773 2 0.2534715942 6.8973129358 3 0.3254869859 8.8569514283 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.674501012313606 @@ 3 2 -7.573355648397881 @@ 3 3 -7.501340256700988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4129 % Double Excitation Contribution (+/-): 0.0000 % / 1.5871 % ||T1||/||T2|| : 7.8745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.683023 | | 3 1 | 2 1 | 2 | | -0.631421 | | 3 1 | 3 1 | 3 | | 0.252604 | | 3 1 | 4 1 | 4 | | -0.213899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8017 % Double Excitation Contribution (+/-): 0.0000 % / 2.1983 % ||T1||/||T2|| : 6.6701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.704068 | | 3 1 | 2 1 | 2 | | 0.619275 | | 3 1 | 4 1 | 4 | | 0.245943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042021 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049444 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042185 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.059694 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048879 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031856 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037978 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030009 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040396 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197790 Printed all double excitations greater than 0.029653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8727 % Double Excitation Contribution (+/-): 0.0000 % / 2.1273 % ||T1||/||T2|| : 6.7829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.317253 | | 3 1 | 3 1 | 3 | | 0.924282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.030202 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.053503 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056810 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047878 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.061594 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029170 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= 0.325487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152326 4.145008 2 0.253472 6.897313 3 0.325487 8.856951 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 -7.501340256700989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4129 % Double Excitation Contribution (+/-): 0.0000 % / 1.5871 % ||T1||/||T2|| : 7.8745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.683023 | | 3 1 | 2 1 | 2 | | -0.631421 | | 3 1 | 3 1 | 3 | | 0.252604 | | 3 1 | 4 1 | 4 | | -0.213899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8017 % Double Excitation Contribution (+/-): 0.0000 % / 2.1983 % ||T1||/||T2|| : 6.6701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.704068 | | 3 1 | 2 1 | 2 | | 0.619275 | | 3 1 | 4 1 | 4 | | 0.245943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042021 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049444 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042185 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.059694 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048879 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031856 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037978 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030009 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040396 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197790 Printed all double excitations greater than 0.029653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8727 % Double Excitation Contribution (+/-): 0.0000 % / 2.1273 % ||T1||/||T2|| : 6.7829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.317253 | | 3 1 | 3 1 | 3 | | 0.924282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.030202 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.053503 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056810 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047878 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.061594 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029170 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= 0.253472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152326 4.145008 2 0.253472 6.897313 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.573355648397881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4129 % Double Excitation Contribution (+/-): 0.0000 % / 1.5871 % ||T1||/||T2|| : 7.8745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.683023 | | 3 1 | 2 1 | 2 | | -0.631421 | | 3 1 | 3 1 | 3 | | 0.252604 | | 3 1 | 4 1 | 4 | | -0.213899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8017 % Double Excitation Contribution (+/-): 0.0000 % / 2.1983 % ||T1||/||T2|| : 6.6701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.704068 | | 3 1 | 2 1 | 2 | | 0.619275 | | 3 1 | 4 1 | 4 | | 0.245943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042021 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049444 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042185 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.059694 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048879 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031856 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037978 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030009 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040396 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197790 Printed all double excitations greater than 0.029653 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152326 4.145008 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.674501012313606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4129 % Double Excitation Contribution (+/-): 0.0000 % / 1.5871 % ||T1||/||T2|| : 7.8745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.683023 | | 3 1 | 2 1 | 2 | | -0.631421 | | 3 1 | 3 1 | 3 | | 0.252604 | | 3 1 | 4 1 | 4 | | -0.213899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025196 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.688774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3348274115 9.1111173373 2 0.5565377120 15.1441615094 3 0.6887741790 18.7424988194 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.491999831126227 @@ 4 2 -7.270289530559230 @@ 4 3 -7.138053063561719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3214 % Double Excitation Contribution : 9.6786 % ||T1||/||T2|| : 3.0548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945980 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106663 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.124073 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107345 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.141288 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.190075 Printed all double excitations greater than 0.062221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7421 % Double Excitation Contribution : 97.2579 % ||T1||/||T2|| : 0.1679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.064593 | | 4 1 | 2 1 | 2 | | -0.062320 | | 4 1 | 3 1 | 3 | | -0.138896 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.275680 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356098 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356099 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.410882 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.233474 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.233474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7967 Printed all single excitations greater than 0.033118 Printed all double excitations greater than 0.197239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7263 % Double Excitation Contribution : 94.2737 % ||T1||/||T2|| : 0.2465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.125404 | | 4 1 | 3 1 | 3 | | 0.199762 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.461885 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.248993 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.248940 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.421703 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.234870 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.234873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8253 Printed all single excitations greater than 0.047859 Printed all double excitations greater than 0.194189 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= 0.688774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334827 9.111117 2 0.556538 15.144162 3 0.688774 18.742499 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.138053063561719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3214 % Double Excitation Contribution : 9.6786 % ||T1||/||T2|| : 3.0548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945980 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106663 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.124073 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107345 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.141288 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.190075 Printed all double excitations greater than 0.062221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7421 % Double Excitation Contribution : 97.2579 % ||T1||/||T2|| : 0.1679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.064593 | | 4 1 | 2 1 | 2 | | -0.062320 | | 4 1 | 3 1 | 3 | | -0.138896 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.275680 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356098 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356099 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.410882 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.233474 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.233474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7967 Printed all single excitations greater than 0.033118 Printed all double excitations greater than 0.197239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7263 % Double Excitation Contribution : 94.2737 % ||T1||/||T2|| : 0.2465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.125404 | | 4 1 | 3 1 | 3 | | 0.199762 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.461885 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.248993 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.248940 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.421703 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.234870 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.234873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8253 Printed all single excitations greater than 0.047859 Printed all double excitations greater than 0.194189 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= 0.556538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334827 9.111117 2 0.556538 15.144162 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.270289530559230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3214 % Double Excitation Contribution : 9.6786 % ||T1||/||T2|| : 3.0548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945980 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106663 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.124073 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107345 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.141288 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.190075 Printed all double excitations greater than 0.062221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7421 % Double Excitation Contribution : 97.2579 % ||T1||/||T2|| : 0.1679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.064593 | | 4 1 | 2 1 | 2 | | -0.062320 | | 4 1 | 3 1 | 3 | | -0.138896 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.275680 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356098 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356099 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.410882 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.233474 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.233474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7967 Printed all single excitations greater than 0.033118 Printed all double excitations greater than 0.197239 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334827 9.111117 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.491999831126227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3214 % Double Excitation Contribution : 9.6786 % ||T1||/||T2|| : 3.0548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945980 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106663 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.124073 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107345 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.141288 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.190075 Printed all double excitations greater than 0.062221 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.673599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3350226832 9.1164309521 2 0.5473880091 14.8951854266 3 0.6735992235 18.3295672750 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.491804559370339 @@ 4 2 -7.279439233523301 @@ 4 3 -7.153228019058640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7297 % Double Excitation Contribution (+/-): 0.0000 % / 2.2703 % ||T1||/||T2|| : 6.5611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983604 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054757 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.063751 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054435 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.072833 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061902 | | 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.031523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.276989 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361900 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.203812 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361900 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.429456 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.247346 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.203812 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.247346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8535 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6647 % Double Excitation Contribution (+/-): 0.0000 % / 99.3353 % ||T1||/||T2|| : 0.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.017705 | | 4 1 | 2 1 | 2 | | 0.064761 | | 4 1 | 3 1 | 3 | | 0.046194 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503129 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.257338 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.358170 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503129 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.257338 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.358170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.016306 Printed all double excitations greater than 0.199334 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= 0.673599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335023 9.116431 2 0.547388 14.895185 3 0.673599 18.329567 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.153228019058639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7297 % Double Excitation Contribution (+/-): 0.0000 % / 2.2703 % ||T1||/||T2|| : 6.5611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983604 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054757 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.063751 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054435 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.072833 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061902 | | 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.031523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.276989 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361900 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.203812 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361900 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.429456 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.247346 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.203812 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.247346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8535 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6647 % Double Excitation Contribution (+/-): 0.0000 % / 99.3353 % ||T1||/||T2|| : 0.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.017705 | | 4 1 | 2 1 | 2 | | 0.064761 | | 4 1 | 3 1 | 3 | | 0.046194 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503129 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.257338 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.358170 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503129 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.257338 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.358170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.016306 Printed all double excitations greater than 0.199334 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= 0.547388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335023 9.116431 2 0.547388 14.895185 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.279439233523301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7297 % Double Excitation Contribution (+/-): 0.0000 % / 2.2703 % ||T1||/||T2|| : 6.5611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983604 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054757 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.063751 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054435 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.072833 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061902 | | 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.031523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.276989 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361900 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.203812 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361900 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.429456 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.247346 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.203812 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.247346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8535 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= 0.335023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335023 9.116431 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.491804559370339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7297 % Double Excitation Contribution (+/-): 0.0000 % / 2.2703 % ||T1||/||T2|| : 6.5611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983604 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054757 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.063751 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054435 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.072833 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061902 | | 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.031523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030135 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.7882633416 Total MP2 energy: -7.8176881548 Total CC2 energy: -7.8177468761 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1408794 | 3.83352 | 30919.455 | 96.66 | | ^1A1 | 2 | 0.2431539 | 6.61655 | 53366.105 | 95.94 | | ^1A1 | 3 | 0.2623313 | 7.13840 | 57575.062 | 95.86 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1207751 | 3.28646 | 26507.059 | 99.53 | | ^3A1 | 2 | 0.2187996 | 5.95384 | 48020.958 | 99.26 | | ^3A1 | 3 | 0.2620911 | 7.13186 | 57522.352 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1826614 | 4.97047 | 40089.543 | 95.67 | | ^1B1 | 2 | 0.2694318 | 7.33161 | 59133.440 | 95.62 | | ^1B1 | 3 | 0.3492779 | 9.50433 | 76657.632 | 96.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1564321 | 4.25674 | 34332.886 | 99.50 | | ^3B1 | 2 | 0.2585376 | 7.03517 | 56742.438 | 98.94 | | ^3B1 | 3 | 0.3328440 | 9.05715 | 73050.812 | 99.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1826614 | 4.97047 | 40089.543 | 95.67 | | ^1B2 | 2 | 0.2694318 | 7.33161 | 59133.440 | 95.62 | | ^1B2 | 3 | 0.3492779 | 9.50433 | 76657.632 | 96.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1564321 | 4.25674 | 34332.886 | 99.50 | | ^3B2 | 2 | 0.2585376 | 7.03517 | 56742.438 | 98.94 | | ^3B2 | 3 | 0.3328440 | 9.05715 | 73050.812 | 99.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3435519 | 9.34852 | 75400.932 | 95.50 | | ^1A2 | 2 | 0.7060867 | 19.21360 | 154968.112 | 0.06 | | ^1A2 | 3 | 0.7733300 | 21.04338 | 169726.321 | 85.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3440521 | 9.36213 | 75510.713 | 99.20 | | ^3A2 | 2 | 0.7058918 | 19.20829 | 154925.336 | 0.00 | | ^3A2 | 3 | 0.7720251 | 21.00787 | 169439.926 | 99.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6768674735 2 ^1A1 -7.5745930066 3 ^1A1 -7.5554155888 1 ^3A1 -7.6969718254 2 ^3A1 -7.5989472906 3 ^3A1 -7.5556557547 1 ^1B1 -7.6350854775 2 ^1B1 -7.5483150957 3 ^1B1 -7.4684690038 1 ^3B1 -7.6613147363 2 ^3B1 -7.5592093025 3 ^3B1 -7.4849028820 1 ^1B2 -7.6350854775 2 ^1B2 -7.5483150957 3 ^1B2 -7.4684690038 1 ^3B2 -7.6613147363 2 ^3B2 -7.5592093025 3 ^3B2 -7.4849028820 1 ^1A2 -7.4741949468 2 ^1A2 -7.1116601973 3 ^1A2 -7.0444168494 1 ^3A2 -7.4736947513 2 ^3A2 -7.1118550993 3 ^3A2 -7.0457217603 Total SCF energy: -7.7882633416 Total RSTAR energy: -7.8177468761 Total CCSD energy: -7.8268272439 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1324815 | 3.60501 | 29076.334 | 91.33 | | ^1A1 | 2 | 0.2347179 | 6.38700 | 51514.628 | 91.00 | | ^1A1 | 3 | 0.2568115 | 6.98820 | 56363.612 | 91.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1189967 | 3.23807 | 26116.759 | 98.81 | | ^3A1 | 2 | 0.2147966 | 5.84491 | 47142.399 | 98.24 | | ^3A1 | 3 | 0.2560828 | 6.96837 | 56203.685 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1737541 | 4.72809 | 38134.615 | 90.39 | | ^1B1 | 2 | 0.2630112 | 7.15690 | 57724.295 | 91.08 | | ^1B1 | 3 | 0.3391000 | 9.22738 | 74423.857 | 90.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1523262 | 4.14501 | 33431.743 | 98.41 | | ^3B1 | 2 | 0.2534716 | 6.89731 | 55630.584 | 97.80 | | ^3B1 | 3 | 0.3254870 | 8.85695 | 71436.135 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1737541 | 4.72809 | 38134.615 | 90.39 | | ^1B2 | 2 | 0.2630112 | 7.15690 | 57724.295 | 91.08 | | ^1B2 | 3 | 0.3391000 | 9.22738 | 74423.857 | 90.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1523262 | 4.14501 | 33431.743 | 98.41 | | ^3B2 | 2 | 0.2534716 | 6.89731 | 55630.584 | 97.80 | | ^3B2 | 3 | 0.3254870 | 8.85695 | 71436.135 | 97.87 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3348274 | 9.11112 | 73486.122 | 90.32 | | ^1A2 | 2 | 0.5565377 | 15.14416 | 122145.908 | 2.74 | | ^1A2 | 3 | 0.6887742 | 18.74250 | 151168.458 | 5.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3350227 | 9.11643 | 73528.979 | 97.73 | | ^3A2 | 2 | 0.5473880 | 14.89519 | 120137.781 | 0.00 | | ^3A2 | 3 | 0.6735992 | 18.32957 | 147837.940 | 0.66 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6943457171 2 ^1A1 -7.5921093250 3 ^1A1 -7.5700157279 1 ^3A1 -7.7078305321 2 ^3A1 -7.6120306674 3 ^3A1 -7.5707444119 1 ^1B1 -7.6530731496 2 ^1B1 -7.5638160005 3 ^1B1 -7.4877271958 1 ^3B1 -7.6745010144 2 ^3B1 -7.5733556515 3 ^3B1 -7.5013402598 1 ^1B2 -7.6530731496 2 ^1B2 -7.5638160005 3 ^1B2 -7.4877271958 1 ^3B2 -7.6745010144 2 ^3B2 -7.5733556515 3 ^3B2 -7.5013402598 1 ^1A2 -7.4919998322 2 ^1A2 -7.2702895306 3 ^1A2 -7.1380530636 1 ^3A2 -7.4918045625 2 ^3A2 -7.2794392335 3 ^3A2 -7.1532280191 Total SCF energy: -7.7882633416 Total RSTAR energy: -7.8268272439 Total CC3 energy: -7.8268272426 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1324815 | 3.60501 | 29076.335 | 91.33 | | ^1A1 | 2 | 0.2347179 | 6.38700 | 51514.628 | 91.00 | | ^1A1 | 3 | 0.2568115 | 6.98820 | 56363.612 | 91.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1189967 | 3.23807 | 26116.759 | 98.81 | | ^3A1 | 2 | 0.2147966 | 5.84491 | 47142.399 | 98.24 | | ^3A1 | 3 | 0.2560828 | 6.96837 | 56203.685 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1737541 | 4.72809 | 38134.615 | 90.39 | | ^1B1 | 2 | 0.2630112 | 7.15690 | 57724.295 | 91.08 | | ^1B1 | 3 | 0.3391000 | 9.22738 | 74423.857 | 90.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1523262 | 4.14501 | 33431.743 | 98.41 | | ^3B1 | 2 | 0.2534716 | 6.89731 | 55630.584 | 97.80 | | ^3B1 | 3 | 0.3254870 | 8.85695 | 71436.136 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1737541 | 4.72809 | 38134.615 | 90.39 | | ^1B2 | 2 | 0.2630112 | 7.15690 | 57724.295 | 91.08 | | ^1B2 | 3 | 0.3391000 | 9.22738 | 74423.857 | 90.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1523262 | 4.14501 | 33431.743 | 98.41 | | ^3B2 | 2 | 0.2534716 | 6.89731 | 55630.584 | 97.80 | | ^3B2 | 3 | 0.3254870 | 8.85695 | 71436.136 | 97.87 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3348274 | 9.11112 | 73486.122 | 90.32 | | ^1A2 | 2 | 0.5565377 | 15.14416 | 122145.908 | 2.74 | | ^1A2 | 3 | 0.6887742 | 18.74250 | 151168.458 | 5.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3350227 | 9.11643 | 73528.979 | 97.73 | | ^3A2 | 2 | 0.5473880 | 14.89519 | 120137.780 | 0.00 | | ^3A2 | 3 | 0.6735992 | 18.32957 | 147837.940 | 0.66 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6943457135 2 ^1A1 -7.5921093226 3 ^1A1 -7.5700157262 1 ^3A1 -7.7078305326 2 ^3A1 -7.6120306645 3 ^3A1 -7.5707444087 1 ^1B1 -7.6530731484 2 ^1B1 -7.5638159994 3 ^1B1 -7.4877271948 1 ^3B1 -7.6745010123 2 ^3B1 -7.5733556484 3 ^3B1 -7.5013402567 1 ^1B2 -7.6530731484 2 ^1B2 -7.5638159994 3 ^1B2 -7.4877271948 1 ^3B2 -7.6745010123 2 ^3B2 -7.5733556484 3 ^3B2 -7.5013402567 1 ^1A2 -7.4919998311 2 ^1A2 -7.2702895306 3 ^1A2 -7.1380530636 1 ^3A2 -7.4918045594 2 ^3A2 -7.2794392335 3 ^3A2 -7.1532280191 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 272.078 45.360 Date and time (Linux) : Wed Oct 9 17:26:08 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 33 seconds Total wall time used in DALTON: 45.47 seconds Date and time (Linux) : Wed Oct 9 17:26:08 2019 Host name : nazare065.cluster