************************************************************************ *************** 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) : Sat Jan 18 07:26:54 2020 Host name : nazare101 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-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-pVQZ 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 1.900 ******************************************************************* *********** 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-pVQZ" 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-pVQZ" 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 -0.23864757 Isotope 1 1 : 0.00000000 0.00000000 1.66135243 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-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 4.0000 120 105 ---------------------------------------------------------------------- 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 -0.2386475661 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.6613524339 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.890846 0.000000 1.000000 0.000000 IC 0.890846 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 567302.15 MHz ( 18.923163 cm-1) @ Nuclear repulsion energy : 1.578947368421 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 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 0.94540974 2.40299171 8.01551754 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 2.39 seconds Total CPU time used in HERMIT: 2.69 seconds Total wall time used in HERMIT: 0.69 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 -2.520012 -0.556603 -0.160768 -0.066617 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) : Sat Jan 18 07:26:55 2020 Host name : nazare101 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 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.88 seconds WALL time used in FORMSUP is 0.32 seconds @ 1 -7.85576309928 8.66D-01 -7.86D+00 2 0 0 0 Virial theorem: -V/T = 1.913025 @ MULPOP Li 0.58; H -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.88681174641 1.58D-01 -3.10D-02 2 0 0 0 Virial theorem: -V/T = 1.939424 @ MULPOP Li 0.35; H -0.35; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.89017360341 4.25D-02 -3.36D-03 2 0 0 0 Virial theorem: -V/T = 1.942774 @ MULPOP Li 0.32; H -0.32; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.89075008623 1.30D-02 -5.76D-04 2 0 0 0 Virial theorem: -V/T = 1.943533 @ MULPOP Li 0.33; H -0.33; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.89084404053 2.87D-03 -9.40D-05 2 0 0 0 Virial theorem: -V/T = 1.943735 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 6 -7.89084959333 4.14D-04 -5.55D-06 2 0 0 0 Virial theorem: -V/T = 1.943783 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 7 -7.89084968925 3.95D-05 -9.59D-08 2 0 0 0 Virial theorem: -V/T = 1.943795 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 8 -7.89084968977 4.22D-06 -5.23D-10 2 0 0 0 Virial theorem: -V/T = 1.943796 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 9 -7.89084968978 6.03D-07 -5.64D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.890849689780 6.03D-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 -2.42585746 -0.32182870 0.00155709 0.04970854 0.06018831 0.14723061 0.17169325 0.18224286 0.19799649 0.35387170 0.38903600 0.44077226 0.46405462 0.48716196 0.51129575 0.67723400 0.79921676 0.91533760 1.00488153 1.00631115 1.09612730 1.22668806 2 B1 0.03172941 0.10530381 0.17872536 0.28589701 0.45708930 0.49566615 0.49868046 0.66291695 0.99328434 1.16616821 1.25460335 1.26021454 1.36074242 1.43275195 1.60811202 1.96991987 2.64647205 3.53132943 4.30301004 5.21368434 3 B2 0.03172941 0.10530381 0.17872536 0.28589701 0.45708930 0.49566615 0.49868046 0.66291695 0.99328434 1.16616821 1.25460335 1.26021454 1.36074242 1.43275195 1.60811202 1.96991987 2.64647205 3.53132943 4.30301004 5.21368434 4 A2 0.17169325 0.46405462 0.51129575 1.00488153 1.22668806 1.25435063 1.34631185 1.98722432 3.00096209 6.36504940 8.85353469 E(LUMO) : 0.00155709 au (symmetry 1) - E(HOMO) : -0.32182870 au (symmetry 1) ------------------------------------------ gap : 0.32338579 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.329 0.428 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.890849689780 @ Nuclear repulsion: 1.578947368421 @ Electronic energy: -9.469797058201 @ Final gradient norm: 0.000000602890 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare101 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 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 0.9947 -0.0131 0.0100 -0.0253 0.0487 0.0325 0.0000 2 Li :s 0.0051 0.2940 0.0718 0.0029 -0.0159 0.1135 0.0000 3 Li :s -0.0038 0.0204 11.4400 -18.4649 33.7291 34.9020 0.0000 4 Li :s -0.0367 0.3581 -19.2108 38.4274 -54.7558 -65.4227 -0.0000 5 Li :s 0.0014 0.0102 2.6908 -4.2772 5.2206 4.4079 0.0000 6 Li :pz -0.0132 0.1295 -0.0409 0.0145 0.0506 0.0091 0.0000 7 Li :pz -0.0313 0.0848 0.2024 2.3969 1.8121 -4.9226 -0.0000 8 Li :pz -0.0010 0.0470 0.1459 1.2697 1.7818 -1.1501 -0.0000 9 Li :pz 0.0002 0.0026 -0.5592 -1.2880 -1.1047 0.6432 0.0000 10 Li :dxx 0.0006 -0.0020 -0.0316 -0.0173 -0.0795 -0.0929 0.4120 11 Li :dyy 0.0006 -0.0020 -0.0316 -0.0173 -0.0795 -0.0929 -0.4120 12 Li :dzz -0.0045 0.0112 -0.0057 0.2557 0.0223 -0.4274 -0.0000 13 Li :dxx 0.0008 -0.0091 0.1348 -0.4044 0.1261 1.7851 -1.8473 14 Li :dyy 0.0008 -0.0091 0.1348 -0.4044 0.1261 1.7851 1.8473 15 Li :dzz 0.0064 0.0025 0.0626 -0.6848 0.2350 0.5352 0.0000 16 Li :dxx 0.0054 -0.0306 2.0807 -4.2983 5.9921 7.3170 0.9120 17 Li :dyy 0.0054 -0.0306 2.0807 -4.2983 5.9921 7.3170 -0.9120 18 Li :dzz 0.0051 -0.0263 2.2223 -3.9756 6.2172 8.7170 0.0000 19 Li :fxxz 0.0019 0.0049 -0.0015 -0.0973 -0.0437 0.3097 0.0143 20 Li :fyyz 0.0019 0.0049 -0.0015 -0.0973 -0.0437 0.3097 -0.0143 21 Li :fzzz 0.0004 0.0093 -0.0038 -0.0437 -0.0206 0.0960 0.0000 22 Li :fxxz 0.0025 0.0016 -0.0185 -0.2230 -0.1521 0.6660 -0.0409 23 Li :fyyz 0.0025 0.0016 -0.0185 -0.2230 -0.1521 0.6660 0.0409 24 Li :fzzz 0.0025 0.0024 0.0021 -0.1699 -0.0794 0.6820 0.0000 25 Li :g500 0.0004 0.0002 -0.0073 -0.0004 -0.0110 -0.0592 0.1405 26 Li :g500 0.0007 0.0005 -0.0146 -0.0008 -0.0221 -0.1183 -0.0000 27 Li :g500 -0.0001 0.0001 -0.0057 0.0418 -0.0141 -0.0675 0.1411 28 Li :g500 0.0004 0.0002 -0.0073 -0.0004 -0.0110 -0.0592 -0.1405 29 Li :g500 -0.0001 0.0001 -0.0057 0.0418 -0.0141 -0.0675 -0.1411 30 Li :g500 -0.0006 0.0007 0.0028 0.0516 0.0048 -0.0314 -0.0000 31 H :s 0.0710 0.8750 -0.1206 0.1082 0.1272 0.1465 0.0000 32 H :s -0.0074 -0.0307 0.0224 0.0221 0.0436 0.0593 0.0000 33 H :s 0.0023 -0.1527 -0.1341 -1.6992 -1.1894 4.4882 0.0000 34 H :s -0.0214 -0.0234 -0.6749 -1.5208 -2.2657 -3.8336 -0.0000 35 H :pz -0.0036 -0.0017 0.0129 -0.0141 0.0154 0.1363 0.0000 36 H :pz 0.0022 -0.0100 -0.0454 0.0591 -0.0579 -0.5443 -0.0000 37 H :pz -0.0093 -0.0196 0.0372 0.3447 0.2415 -0.8166 -0.0000 41 H :dxx -0.0001 0.0008 0.0031 0.0116 0.0118 -0.0131 -0.0017 42 H :dyy -0.0001 0.0008 0.0031 0.0116 0.0118 -0.0131 0.0017 43 H :dzz 0.0008 0.0061 0.0019 -0.0107 0.0008 0.0469 0.0000 44 H :fxxz -0.0006 -0.0001 0.0045 -0.0046 0.0059 0.0482 -0.0001 45 H :fyyz -0.0006 -0.0001 0.0045 -0.0046 0.0059 0.0482 0.0001 46 H :fzzz -0.0008 -0.0007 0.0048 -0.0045 0.0064 0.0481 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0683 -0.0431 -0.1059 0.0992 0.0030 2 Li :s 0.2756 -0.1198 -0.0686 0.3507 0.1808 3 Li :s 52.5852 -31.2091 -52.3429 -39.8749 -38.4390 4 Li :s -91.7425 31.4639 90.0829 79.8826 58.9669 5 Li :s 6.1219 -1.5551 -3.7427 -4.2345 -2.8790 6 Li :pz -0.0217 0.0883 -0.0281 0.0196 -0.0353 7 Li :pz 0.6851 -5.6627 14.6108 -1.6693 -6.2178 8 Li :pz -0.3576 -5.0387 -2.1098 2.4877 -0.9824 9 Li :pz 0.0168 1.3260 0.0705 -0.3774 0.2940 10 Li :dxx 0.0498 0.1505 -0.3621 0.1015 -0.4278 11 Li :dyy 0.0498 0.1505 -0.3621 0.1015 -0.4278 12 Li :dzz -0.0537 -0.1119 2.9126 -1.6609 -0.0870 13 Li :dxx -0.4886 0.0055 -2.9319 0.2887 3.3870 14 Li :dyy -0.4886 0.0055 -2.9319 0.2887 3.3870 15 Li :dzz 0.7799 -0.1999 -7.6195 6.0621 -1.5348 16 Li :dxx 10.8437 -3.6097 -11.8036 -9.4769 -7.7019 17 Li :dyy 10.8437 -3.6097 -11.8036 -9.4769 -7.7019 18 Li :dzz 9.6765 -5.4235 -14.3509 -8.8777 -6.3320 19 Li :fxxz -0.0753 0.1093 -1.0533 0.1891 0.3312 20 Li :fyyz -0.0753 0.1093 -1.0533 0.1891 0.3312 21 Li :fzzz -0.0015 0.0985 -0.2164 -0.0269 0.0850 22 Li :fxxz -0.2274 0.3499 -2.5335 0.7274 0.7556 23 Li :fyyz -0.2274 0.3499 -2.5335 0.7274 0.7556 24 Li :fzzz -0.2478 0.0484 -2.7608 0.7845 0.8073 25 Li :g500 0.0408 0.0275 -0.0241 0.0244 -0.1937 26 Li :g500 0.0817 0.0550 -0.0482 0.0489 -0.3874 27 Li :g500 -0.0020 0.0204 0.4871 -0.4395 -0.0725 28 Li :g500 0.0408 0.0275 -0.0241 0.0244 -0.1937 29 Li :g500 -0.0020 0.0204 0.4871 -0.4395 -0.0725 30 Li :g500 -0.0345 -0.0257 0.5979 -0.4888 0.0922 31 H :s 0.0310 0.2537 0.1993 0.2619 -0.2692 32 H :s -0.0159 -0.1715 -0.0653 -0.1343 0.0792 33 H :s -1.3514 2.8820 -17.1611 4.7840 5.1233 34 H :s 3.3293 13.0279 28.7169 -15.7840 -2.0404 35 H :pz -0.0323 -0.0612 -0.3014 -0.0540 0.1410 36 H :pz 0.1269 0.2139 1.2458 0.1636 -0.5634 37 H :pz 0.1789 -0.7097 3.0051 -0.7405 -0.9247 40 H :dzz 0.0003 -0.0018 0.0106 0.0015 -0.0049 41 H :dxx 0.0034 -0.0391 0.0539 -0.0289 -0.0108 42 H :dyy 0.0034 -0.0391 0.0539 -0.0289 -0.0108 43 H :dzz -0.0039 0.0031 -0.1133 -0.0119 0.0408 44 H :fxxz -0.0115 -0.0223 -0.1060 -0.0195 0.0496 45 H :fyyz -0.0115 -0.0223 -0.1060 -0.0195 0.0496 46 H :fzzz -0.0111 -0.0237 -0.1048 -0.0213 0.0505 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0174 -0.0671 0.0250 0.1046 -0.0176 0.0000 -0.0387 2 Li :px 0.1121 0.1521 0.0513 1.2487 0.2870 -0.0000 -0.5076 3 Li :px -0.5328 -2.1603 0.3121 -2.8339 0.1417 -0.0000 -0.1361 4 Li :px 1.2653 1.3070 -0.1234 0.9694 -0.0360 0.0000 0.0390 5 Li :dxz -0.1002 0.0632 0.8297 -0.0479 1.6486 0.0000 0.9533 6 Li :dxz 0.3617 -0.4587 -3.6732 -0.3759 -7.2389 0.0000 -4.7899 7 Li :dxz -0.1738 0.3293 1.7811 0.0507 1.5136 -0.0000 0.9956 8 Li :fxxx -0.0049 -0.0194 -0.0059 -0.0475 0.0408 0.0828 -0.0695 9 Li :fxyy -0.0049 -0.0194 -0.0059 -0.0475 0.0408 -0.2484 -0.0695 10 Li :fxzz -0.0211 -0.0507 0.0356 -0.1469 -0.0774 -0.0000 0.1570 11 Li :fxxx 0.0304 0.0828 0.0077 0.2333 -0.1815 -0.2635 0.2461 12 Li :fxyy 0.0304 0.0828 0.0077 0.2333 -0.1815 0.7906 0.2461 13 Li :fxzz 0.0312 0.0699 -0.0826 0.2561 0.5446 0.0000 -0.6529 14 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 0.0068 0.3138 15 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 -0.0204 0.3138 16 Li :g500 -0.0337 0.0234 0.2821 -0.0063 0.6039 0.0000 0.3076 17 H :px -0.0038 -0.0030 0.0453 -0.0240 -0.2320 0.0000 0.3657 18 H :px 0.0162 0.0018 -0.1561 0.1017 0.8711 -0.0000 -1.3987 19 H :px 0.0544 0.1098 0.0320 0.2933 -0.7486 0.0000 0.8539 21 H :dxz -0.0037 -0.0094 -0.0013 -0.0285 -0.0290 -0.0000 0.0218 22 H :fxxx -0.0016 -0.0006 0.0168 -0.0097 -0.0846 -0.0009 0.1376 23 H :fxyy -0.0016 -0.0006 0.0168 -0.0097 -0.0846 0.0026 0.1376 24 H :fxzz -0.0019 -0.0014 0.0171 -0.0113 -0.0850 0.0000 0.1361 Orbital 8 9 10 1 Li :px 0.3248 0.0270 0.0152 2 Li :px 0.7728 0.5211 2.6981 3 Li :px 2.3938 0.0697 0.1386 4 Li :px -0.6418 -0.0127 -0.0284 5 Li :dxz 0.2632 3.2517 0.7201 6 Li :dxz -0.2099 -11.8107 -1.0206 7 Li :dxz 0.0465 1.4671 0.0735 8 Li :fxxx 0.1023 -0.0147 0.0218 9 Li :fxyy 0.1023 -0.0147 0.0218 10 Li :fxzz 0.3506 0.0077 -0.0726 11 Li :fxxx -0.5548 -0.0659 -0.3327 12 Li :fxyy -0.5548 -0.0659 -0.3327 13 Li :fxzz -0.5997 -0.0077 0.2387 14 Li :g500 0.0050 1.0915 0.3658 15 Li :g500 0.0050 1.0915 0.3658 16 Li :g500 0.0841 1.1712 0.1109 17 H :px 0.0700 0.0280 -1.1551 18 H :px -0.2368 -0.0402 4.3215 19 H :px -0.6674 -0.4369 -3.5488 20 H :dxz -0.0103 0.0033 -0.0134 21 H :dxz 0.0548 -0.0409 0.0786 22 H :fxxx 0.0250 0.0092 -0.4231 23 H :fxyy 0.0250 0.0092 -0.4231 24 H :fxzz 0.0291 0.0134 -0.4278 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0174 -0.0671 0.0250 0.1046 -0.0176 -0.0000 -0.0387 2 Li :py 0.1121 0.1521 0.0513 1.2487 0.2870 0.0000 -0.5076 3 Li :py -0.5328 -2.1603 0.3121 -2.8339 0.1417 -0.0000 -0.1361 4 Li :py 1.2653 1.3070 -0.1234 0.9694 -0.0360 -0.0000 0.0390 5 Li :dyz -0.1002 0.0632 0.8297 -0.0479 1.6486 -0.0000 0.9533 6 Li :dyz 0.3617 -0.4587 -3.6732 -0.3759 -7.2389 -0.0000 -4.7899 7 Li :dyz -0.1738 0.3293 1.7811 0.0507 1.5136 0.0000 0.9956 8 Li :fxxy -0.0049 -0.0194 -0.0059 -0.0475 0.0408 -0.2484 -0.0695 9 Li :fyyy -0.0049 -0.0194 -0.0059 -0.0475 0.0408 0.0828 -0.0695 10 Li :fyzz -0.0211 -0.0507 0.0356 -0.1469 -0.0774 -0.0000 0.1570 11 Li :fxxy 0.0304 0.0828 0.0077 0.2333 -0.1815 0.7906 0.2461 12 Li :fyyy 0.0304 0.0828 0.0077 0.2333 -0.1815 -0.2635 0.2461 13 Li :fyzz 0.0312 0.0699 -0.0826 0.2561 0.5446 -0.0000 -0.6529 14 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 -0.0204 0.3138 15 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 0.0068 0.3138 16 Li :g500 -0.0337 0.0234 0.2821 -0.0063 0.6039 -0.0000 0.3076 17 H :py -0.0038 -0.0030 0.0453 -0.0240 -0.2320 0.0000 0.3657 18 H :py 0.0162 0.0018 -0.1561 0.1017 0.8711 -0.0000 -1.3987 19 H :py 0.0544 0.1098 0.0320 0.2933 -0.7486 0.0000 0.8539 21 H :dyz -0.0037 -0.0094 -0.0013 -0.0285 -0.0290 -0.0000 0.0218 22 H :fxxy -0.0016 -0.0006 0.0168 -0.0097 -0.0846 0.0026 0.1376 23 H :fyyy -0.0016 -0.0006 0.0168 -0.0097 -0.0846 -0.0009 0.1376 24 H :fyzz -0.0019 -0.0014 0.0171 -0.0113 -0.0850 0.0000 0.1361 Orbital 8 9 10 1 Li :py 0.3248 0.0270 0.0152 2 Li :py 0.7728 0.5211 2.6981 3 Li :py 2.3938 0.0697 0.1386 4 Li :py -0.6418 -0.0127 -0.0284 5 Li :dyz 0.2632 3.2517 0.7201 6 Li :dyz -0.2099 -11.8107 -1.0206 7 Li :dyz 0.0465 1.4671 0.0735 8 Li :fxxy 0.1023 -0.0147 0.0218 9 Li :fyyy 0.1023 -0.0147 0.0218 10 Li :fyzz 0.3506 0.0077 -0.0726 11 Li :fxxy -0.5548 -0.0659 -0.3327 12 Li :fyyy -0.5548 -0.0659 -0.3327 13 Li :fyzz -0.5997 -0.0077 0.2387 14 Li :g500 0.0050 1.0915 0.3658 15 Li :g500 0.0050 1.0915 0.3658 16 Li :g500 0.0841 1.1712 0.1109 17 H :py 0.0700 0.0280 -1.1551 18 H :py -0.2368 -0.0402 4.3215 19 H :py -0.6674 -0.4369 -3.5488 20 H :dyz -0.0103 0.0033 -0.0134 21 H :dyz 0.0548 -0.0409 0.0786 22 H :fxxy 0.0250 0.0092 -0.4231 23 H :fyyy 0.0250 0.0092 -0.4231 24 H :fyzz 0.0291 0.0134 -0.4278 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8240 -1.6498 -0.9151 3.0784 0.0468 0.0000 0.3012 2 Li :dxy 3.6946 7.6692 4.1770 -11.4883 0.1921 -0.0000 -0.8256 3 Li :dxy -1.8241 -1.6188 -0.8144 1.4350 -0.0229 0.0000 0.0885 4 Li :fxyz -0.0287 0.2012 -0.4162 -0.1480 0.0532 -0.0000 1.6911 5 Li :fxyz 0.0817 -0.6494 1.1406 0.0827 0.0635 0.0000 -1.0484 6 Li :g500 -0.2809 -0.5821 -0.3053 1.0744 -0.1365 0.2887 0.0681 7 Li :g500 -0.2809 -0.5821 -0.3053 1.0744 -0.1365 -0.2887 0.0681 8 Li :g500 -0.2823 -0.5574 -0.3623 1.0771 0.6893 0.0000 0.1476 9 H :dxy -0.0009 0.0034 -0.0078 0.0012 0.0339 -0.0000 0.0238 10 H :dxy 0.0034 -0.0269 0.0627 0.0076 -0.2380 0.0000 -0.1626 11 H :fxyz 0.0002 0.0054 -0.0080 -0.0055 0.0067 -0.0000 0.0185 Orbital 8 9 10 1 Li :dxy -0.8122 0.6234 -0.0934 2 Li :dxy 9.8967 -0.1011 -1.1833 3 Li :dxy -0.9548 0.0105 0.1073 4 Li :fxyz -0.0033 0.9830 -0.2290 5 Li :fxyz -0.0030 -0.3417 0.1516 6 Li :g500 -1.0934 -0.0493 0.1390 7 Li :g500 -1.0934 -0.0493 0.1390 8 Li :g500 -1.0988 0.3462 0.1435 9 H :dxy -0.0013 0.1646 0.0831 10 H :dxy 0.0041 -1.6436 0.1062 11 H :fxyz 0.0123 0.0046 -1.0299 Total CPU time used in SIRIUS : 1.42 seconds Total wall time used in SIRIUS : 0.45 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare101 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 -2.4259 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 : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster MP2 energy : -7.9214440023356536 Iter. 1: Coupled cluster CC2 energy : -7.9214417859320561 Iter. 2: Coupled cluster CC2 energy : -7.9214995598814175 Iter. 3: Coupled cluster CC2 energy : -7.9215014565585777 Iter. 4: Coupled cluster CC2 energy : -7.9215004490633953 Iter. 5: Coupled cluster CC2 energy : -7.9215006981362395 Iter. 6: Coupled cluster CC2 energy : -7.9215007395880210 Iter. 7: Coupled cluster CC2 energy : -7.9215007311107595 CC2 energy converged to within 0.10D-07 is -7.921500731111 Final 2-norm of the CC vector function: 1.60000424D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8908496898 Total MP2 energy: -7.9214440023 Total CC2 energy: -7.9215007311 +--------------------------------------------+ ! 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: 1700 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 0.1544465767 4.2027051381 2 0.2420484177 6.5864724905 3 0.2584811827 7.0336307726 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.767054154424541 @@ 1 2 -7.679452313447150 @@ 1 3 -7.663019548444728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4370 % Double Excitation Contribution : 3.5630 % ||T1||/||T2|| : 5.2025 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 | | 0.813629 | | 1 1 | 3 1 | 3 | | -0.497620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060599 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.038459 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.082216 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.061261 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.060161 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.046906 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.038489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196405 Printed all double excitations greater than 0.037752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6498 % Double Excitation Contribution : 4.3502 % ||T1||/||T2|| : 4.6891 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 | | -0.204260 | | 1 1 | 2 1 | 2 | | 0.887628 | | 1 1 | 3 1 | 3 | | -0.208555 | | 1 1 | 6 1 | 6 | | 0.219776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081362 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.060303 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.081169 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.082110 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.064134 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.042443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195601 Printed all double excitations greater than 0.041714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9849 % Double Excitation Contribution : 4.0151 % ||T1||/||T2|| : 4.8894 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 | | 0.502443 | | 1 1 | 2 1 | 2 | | 0.307523 | | 1 1 | 3 1 | 3 | | 0.731934 | | 1 1 | 7 1 | 7 | | 0.211766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050978 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.051890 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.043845 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.063458 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.047439 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.062370 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.067618 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.046631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195944 Printed all double excitations greater than 0.040075 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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 0.1356972212 3.6925092236 2 0.2254314896 6.1343028772 3 0.2541074753 6.9146161408 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.785803509862914 @@ 1 2 -7.696069241487201 @@ 1 3 -7.667393255818545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5133 % Double Excitation Contribution (+/-): 0.0000 % / 0.4867 % ||T1||/||T2|| : 14.2987 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 | | 0.770614 | | 1 1 | 3 1 | 3 | | -0.521656 | | 1 1 | 7 1 | 7 | | -0.228160 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.016977 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026183 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.022373 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021981 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.017759 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.017021 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.014493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2497 % Double Excitation Contribution (+/-): 0.0000 % / 0.7503 % ||T1||/||T2|| : 11.5014 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 | | 0.840941 | | 1 1 | 4 1 | 4 | | 0.302380 | | 1 1 | 6 1 | 6 | | 0.233239 | | 1 1 | 7 1 | 7 | | 0.268514 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035283 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025568 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027487 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.029901 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.028928 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.020259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8666 % Double Excitation Contribution (+/-): 0.0000 % / 1.1334 % ||T1||/||T2|| : 9.3397 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 | | 0.600018 | | 1 1 | 3 1 | 3 | | 0.714944 | | 1 1 | 6 1 | 6 | | -0.228194 | | 1 1 | 7 1 | 7 | | 0.206565 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.051370 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031716 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.035114 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.024146 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.024951 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029295 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.023435 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021292 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1924417317 5.2366059001 2 0.2717590666 7.3949403745 3 0.3197083919 8.6997078868 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.729058999380545 @@ 2 2 -7.649741664485409 @@ 2 3 -7.601792339224026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6764 % Double Excitation Contribution : 4.3236 % ||T1||/||T2|| : 4.7041 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 | | 0.739075 | | 2 1 | 2 1 | 2 | | -0.585288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062440 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045068 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.050026 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065876 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.058975 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048986 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.047850 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.047903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.195629 Printed all double excitations greater than 0.041587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5656 % Double Excitation Contribution : 4.4344 % ||T1||/||T2|| : 4.6423 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 | | 0.628615 | | 2 1 | 2 1 | 2 | | 0.692870 | | 2 1 | 4 1 | 4 | | -0.268867 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058083 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.054201 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.061902 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059550 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.049141 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.051115 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.049394 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055004 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.054929 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.044129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8566 % Double Excitation Contribution : 4.1434 % ||T1||/||T2|| : 4.8098 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 | | 0.948963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060711 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.058773 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.050280 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.077082 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.084073 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.065104 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.049325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040711 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1693257121 4.6075870085 2 0.2632089131 7.1622788618 3 0.3105942885 8.4517005171 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.752175019011982 @@ 2 2 -7.658291818010808 @@ 2 3 -7.610906442636317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4825 % Double Excitation Contribution (+/-): 0.0000 % / 0.5175 % ||T1||/||T2|| : 13.8649 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 | | -0.626180 | | 2 1 | 2 1 | 2 | | 0.638385 | | 2 1 | 3 1 | 3 | | -0.303448 | | 2 1 | 4 1 | 4 | | -0.279040 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.018287 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015478 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.015437 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021296 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.021665 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018503 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.016145 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016502 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9307 % Double Excitation Contribution (+/-): 0.0000 % / 1.0693 % ||T1||/||T2|| : 9.6186 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 | | 0.765551 | | 2 1 | 2 1 | 2 | | 0.518657 | | 2 1 | 4 1 | 4 | | -0.284444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033124 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.026671 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.028634 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036727 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037097 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1420 % Double Excitation Contribution (+/-): 0.0000 % / 0.8580 % ||T1||/||T2|| : 10.7496 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 | | 0.396322 | | 2 1 | 3 1 | 3 | | 0.889650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019973 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.019398 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030851 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.021121 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.025687 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.031228 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029632 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.028549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018525 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1924417317 5.2366059001 2 0.2717590666 7.3949403745 3 0.3197083919 8.6997078868 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.729058999380539 @@ 3 2 -7.649741664485402 @@ 3 3 -7.601792339224041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6764 % Double Excitation Contribution : 4.3236 % ||T1||/||T2|| : 4.7041 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 | | 0.739075 | | 3 1 | 2 1 | 2 | | -0.585288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062440 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045068 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.050026 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065876 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.058975 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048986 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.047850 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.047903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.195629 Printed all double excitations greater than 0.041587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5656 % Double Excitation Contribution : 4.4344 % ||T1||/||T2|| : 4.6423 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 | | 0.628615 | | 3 1 | 2 1 | 2 | | 0.692870 | | 3 1 | 4 1 | 4 | | -0.268867 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058083 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.054201 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.061902 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059550 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.049141 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.051115 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.049394 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055004 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.054929 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.044129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8566 % Double Excitation Contribution : 4.1434 % ||T1||/||T2|| : 4.8098 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 | | 0.948963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060711 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.058773 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.050280 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.077082 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.084073 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.065104 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.049325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040711 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1693257121 4.6075870085 2 0.2632089131 7.1622788618 3 0.3105942885 8.4517005171 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.752175019011982 @@ 3 2 -7.658291818010804 @@ 3 3 -7.610906442636329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4825 % Double Excitation Contribution (+/-): 0.0000 % / 0.5175 % ||T1||/||T2|| : 13.8649 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 | | -0.626180 | | 3 1 | 2 1 | 2 | | 0.638385 | | 3 1 | 3 1 | 3 | | -0.303448 | | 3 1 | 4 1 | 4 | | -0.279040 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.018287 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015478 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.015437 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021296 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.021665 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018503 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.016145 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016502 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9307 % Double Excitation Contribution (+/-): 0.0000 % / 1.0693 % ||T1||/||T2|| : 9.6186 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 | | 0.765551 | | 3 1 | 2 1 | 2 | | 0.518657 | | 3 1 | 4 1 | 4 | | -0.284444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033124 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.026671 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.028634 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036727 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037097 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1420 % Double Excitation Contribution (+/-): 0.0000 % / 0.8580 % ||T1||/||T2|| : 10.7496 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 | | 0.396322 | | 3 1 | 3 1 | 3 | | 0.889650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019973 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.019398 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030851 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.021121 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.025687 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.031228 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029632 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.028549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018525 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 36 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3162306021 8.6050724121 2 0.5753099461 15.6549799842 3 0.5981535449 16.2765859279 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.605270129030933 @@ 4 2 -7.346190784973342 @@ 4 3 -7.323347186171426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5933 % Double Excitation Contribution : 4.4067 % ||T1||/||T2|| : 4.6575 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 | | 0.966418 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.075285 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.057020 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.061237 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.084932 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.075118 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.064245 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.043684 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.042733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195544 Printed all double excitations greater than 0.041984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1891 % Double Excitation Contribution : 4.8109 % ||T1||/||T2|| : 4.4481 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 | | 0.795382 | | 4 1 | 3 1 | 3 | | 0.538363 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.044664 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.056392 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.049446 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.060316 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.056154 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.045573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195130 Printed all double excitations greater than 0.043868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7598 % Double Excitation Contribution : 4.2402 % ||T1||/||T2|| : 4.7522 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 | | -0.556121 | | 4 1 | 3 1 | 3 | | 0.801079 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.044545 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.043436 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.041387 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.045834 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.057038 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.058722 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.048703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041184 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3170854822 8.6283348827 2 0.5747467116 15.6396535917 3 0.5972903629 16.2530975485 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.604415248941391 @@ 4 2 -7.346754019551455 @@ 4 3 -7.324210368256310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1059 % Double Excitation Contribution (+/-): 0.0000 % / 0.8941 % ||T1||/||T2|| : 10.5283 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 | | 0.982951 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.033520 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.026621 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.028052 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.037331 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.037491 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.031266 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.021973 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.021283 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.020318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2164 % Double Excitation Contribution (+/-): 0.0000 % / 0.7836 % ||T1||/||T2|| : 11.2527 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 | | 0.749434 | | 4 1 | 3 1 | 3 | | 0.630678 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.023959 | | 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | -0.017804 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.019953 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.026826 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024534 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.020736 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.018899 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.018323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2019 % Double Excitation Contribution (+/-): 0.0000 % / 0.7981 % ||T1||/||T2|| : 11.1487 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 | | -0.641928 | | 4 1 | 3 1 | 3 | | 0.757282 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.022358 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.018721 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.025056 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.023227 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019526 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.021899 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.018752 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.023659 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.023895 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.021563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017868 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.9215007311107595 Iter. 1: Coupled cluster CCSD energy : -7.9264862016884967 Iter. 2: Coupled cluster CCSD energy : -7.9292524134807723 Iter. 3: Coupled cluster CCSD energy : -7.9293237310865026 Iter. 4: Coupled cluster CCSD energy : -7.9293606045127198 Iter. 5: Coupled cluster CCSD energy : -7.9293683071990131 Iter. 6: Coupled cluster CCSD energy : -7.9293678991063254 Iter. 7: Coupled cluster CCSD energy : -7.9293684136315372 Iter. 8: Coupled cluster CCSD energy : -7.9293695028786058 Iter. 9: Coupled cluster CCSD energy : -7.9293694227633091 Iter. 10: Coupled cluster CCSD energy : -7.9293693910409120 Iter. 11: Coupled cluster CCSD energy : -7.9293693848833460 CCSD energy converged to within 0.10D-07 is -7.929369384883 Final 2-norm of the CC vector function: 1.43810163D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8908496898 Total RSTAR energy: -7.9215007311 Total CCSD energy: -7.9293693849 +--------------------------------------------+ ! 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: 1700 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 0.1454374907 3.9575554384 2 0.2344201952 6.3788979982 3 0.2525126620 6.8712190629 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.783931894166768 @@ 1 2 -7.694949189681871 @@ 1 3 -7.676856722908866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4888 % Double Excitation Contribution : 8.5112 % ||T1||/||T2|| : 3.2786 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 | | 0.787802 | | 1 1 | 3 1 | 3 | | -0.490398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075726 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115894 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085359 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101523 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.069268 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069435 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.058697 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063323 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.061843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191300 Printed all double excitations greater than 0.058348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2427 % Double Excitation Contribution : 8.7573 % ||T1||/||T2|| : 3.2279 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 | | 0.874980 | | 1 1 | 6 1 | 6 | | 0.219511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097997 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064000 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.066765 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104133 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.120660 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.093931 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.061843 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.078154 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.064899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.191042 Printed all double excitations greater than 0.059185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2748 % Double Excitation Contribution : 7.7252 % ||T1||/||T2|| : 3.4561 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 | | 0.515753 | | 1 1 | 2 1 | 2 | | 0.257471 | | 1 1 | 3 1 | 3 | | 0.715496 | | 1 1 | 7 1 | 7 | | 0.209275 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.055768 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.058257 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.072635 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.063612 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.077114 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103632 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066551 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.061406 | | 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | 0.056876 | | 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | -0.056521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192120 Printed all double excitations greater than 0.055589 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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 0.1326046141 3.6083551033 2 0.2204414218 5.9985162244 3 0.2487458003 6.7687175425 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.796764770745135 @@ 1 2 -7.708927963084055 @@ 1 3 -7.680623584587065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8010 % Double Excitation Contribution (+/-): 0.0000 % / 1.1990 % ||T1||/||T2|| : 9.0777 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 | | 0.777060 | | 1 1 | 3 1 | 3 | | -0.521556 | | 1 1 | 7 1 | 7 | | -0.211433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023058 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035364 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036016 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034146 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027349 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.025946 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.029615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2863 % Double Excitation Contribution (+/-): 0.0000 % / 1.7137 % ||T1||/||T2|| : 7.5731 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 | | 0.851549 | | 1 1 | 4 1 | 4 | | 0.295321 | | 1 1 | 6 1 | 6 | | 0.235377 | | 1 1 | 7 1 | 7 | | 0.261446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044874 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040067 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034688 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045751 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039968 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030116 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.035910 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.027427 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.031170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8681 % Double Excitation Contribution (+/-): 0.0000 % / 2.1319 % ||T1||/||T2|| : 6.7754 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 | | 0.595072 | | 1 1 | 3 1 | 3 | | 0.713781 | | 1 1 | 6 1 | 6 | | -0.222589 | | 1 1 | 7 1 | 7 | | 0.220802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062113 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035113 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.050078 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032741 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029507 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.035768 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.033612 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197857 Printed all double excitations greater than 0.029202 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1834873209 4.9929439868 2 0.2652464319 7.2177225694 3 0.3108189251 8.4578131903 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.745882063978311 @@ 2 2 -7.664122952960823 @@ 2 3 -7.618550459793881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9164 % Double Excitation Contribution : 9.0836 % ||T1||/||T2|| : 3.1637 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 | | 0.709195 | | 2 1 | 2 1 | 2 | | -0.578873 | | 2 1 | 3 1 | 3 | | 0.195790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.190700 Printed all double excitations greater than 0.060278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5444 % Double Excitation Contribution : 8.4556 % ||T1||/||T2|| : 3.2904 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 | | 0.631335 | | 2 1 | 2 1 | 2 | | 0.662254 | | 2 1 | 4 1 | 4 | | -0.264358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061658 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068636 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083150 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068379 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058431 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066227 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065303 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070088 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081065 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.061324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191358 Printed all double excitations greater than 0.058157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2141 % Double Excitation Contribution : 8.7859 % ||T1||/||T2|| : 3.2221 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 | | 0.920726 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086556 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.071093 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080771 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.101217 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125306 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096269 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067881 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.086336 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.062965 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.071433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059282 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1640991344 4.4653645957 2 0.2578169713 7.0155566614 3 0.3028191955 8.2401294745 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.765270250444603 @@ 2 2 -7.671552413601856 @@ 2 3 -7.626550189398483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4544 % Double Excitation Contribution (+/-): 0.0000 % / 1.5456 % ||T1||/||T2|| : 7.9812 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 | | -0.631232 | | 2 1 | 2 1 | 2 | | 0.634928 | | 2 1 | 3 1 | 3 | | -0.296088 | | 2 1 | 4 1 | 4 | | -0.270021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 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 | | 0.751929 | | 2 1 | 2 1 | 2 | | 0.529974 | | 2 1 | 4 1 | 4 | | -0.289302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037842 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036203 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041740 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050915 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040736 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030366 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035038 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030543 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9290 % Double Excitation Contribution (+/-): 0.0000 % / 2.0710 % ||T1||/||T2|| : 6.8764 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 | | 0.372854 | | 2 1 | 3 1 | 3 | | 0.892600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044407 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040799 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.043938 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051640 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043183 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032357 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035302 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028782 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1834873209 4.9929439868 2 0.2652464319 7.2177225694 3 0.3108189251 8.4578131903 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.745882063978311 @@ 3 2 -7.664122952960825 @@ 3 3 -7.618550459793866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9164 % Double Excitation Contribution : 9.0836 % ||T1||/||T2|| : 3.1637 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 | | 0.709195 | | 3 1 | 2 1 | 2 | | -0.578873 | | 3 1 | 3 1 | 3 | | 0.195790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.190700 Printed all double excitations greater than 0.060278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5444 % Double Excitation Contribution : 8.4556 % ||T1||/||T2|| : 3.2904 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 | | 0.631335 | | 3 1 | 2 1 | 2 | | 0.662254 | | 3 1 | 4 1 | 4 | | -0.264358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061658 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068636 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083150 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068379 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058431 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066227 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065303 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070088 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081065 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.061324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191358 Printed all double excitations greater than 0.058157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2141 % Double Excitation Contribution : 8.7859 % ||T1||/||T2|| : 3.2221 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 | | 0.920726 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086556 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.071093 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080771 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.101217 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125306 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096269 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067881 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.086336 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.062965 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.071433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059282 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1640991344 4.4653645957 2 0.2578169713 7.0155566614 3 0.3028191955 8.2401294745 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.765270250444603 @@ 3 2 -7.671552413601860 @@ 3 3 -7.626550189398470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4544 % Double Excitation Contribution (+/-): 0.0000 % / 1.5456 % ||T1||/||T2|| : 7.9812 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 | | -0.631232 | | 3 1 | 2 1 | 2 | | 0.634928 | | 3 1 | 3 1 | 3 | | -0.296088 | | 3 1 | 4 1 | 4 | | -0.270021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 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 | | 0.751929 | | 3 1 | 2 1 | 2 | | 0.529974 | | 3 1 | 4 1 | 4 | | -0.289302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037842 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036203 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041740 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050915 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040736 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030366 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035038 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030543 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9290 % Double Excitation Contribution (+/-): 0.0000 % / 2.0710 % ||T1||/||T2|| : 6.8764 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 | | 0.372854 | | 3 1 | 3 1 | 3 | | 0.892600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044407 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040799 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.043938 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051640 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043183 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032357 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035302 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028782 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 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 0.3085225048 8.3953244146 2 0.5528216426 15.0430421174 3 0.5848710803 15.9151516800 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.620846880117728 @@ 4 2 -7.376547742244300 @@ 4 3 -7.344498304559561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2762 % Double Excitation Contribution : 8.7238 % ||T1||/||T2|| : 3.2346 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 | | 0.943610 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092974 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.067278 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.085757 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101616 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118049 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.093262 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074124 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.079446 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.074268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.191077 Printed all double excitations greater than 0.059072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.8669 % Double Excitation Contribution : 35.1331 % ||T1||/||T2|| : 1.3588 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 | | 0.516425 | | 4 1 | 3 1 | 3 | | 0.592532 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.143160 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.143161 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.205695 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.145467 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.133805 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.145467 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.133805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8827 Printed all single excitations greater than 0.161080 Printed all double excitations greater than 0.118546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8367 % Double Excitation Contribution : 16.1633 % ||T1||/||T2|| : 2.2775 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 | | -0.793285 | | 4 1 | 3 1 | 3 | | 0.452783 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083005 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.083005 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.088915 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.083053 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083053 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.085893 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.090652 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.100180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.183125 Printed all double excitations greater than 0.080407 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 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 0.3084166008 8.3924426219 2 0.5662611904 15.4087508141 3 0.5876769615 15.9915035906 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.620952784054977 @@ 4 2 -7.363108194522286 @@ 4 3 -7.341692423387862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8267 % Double Excitation Contribution (+/-): 0.0000 % / 2.1733 % ||T1||/||T2|| : 6.7091 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 | | 0.976249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047441 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.034342 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.043930 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.051506 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060779 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.047927 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038296 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.040832 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030426 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.038462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9463 % Double Excitation Contribution (+/-): 0.0000 % / 2.0537 % ||T1||/||T2|| : 6.9060 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 | | 0.749429 | | 4 1 | 3 1 | 3 | | 0.620229 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035823 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.032954 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038731 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043482 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.033567 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029887 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029693 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.028723 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030234 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.035077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8079 % Double Excitation Contribution (+/-): 0.0000 % / 2.1921 % ||T1||/||T2|| : 6.6797 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 | | -0.630727 | | 4 1 | 3 1 | 3 | | 0.757244 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030677 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033915 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038091 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030157 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035669 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032880 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.037653 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.045461 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.036188 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | -0.030569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029611 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.9293693848833460 Iter. 1: Coupled cluster CC3 energy : -7.9293693936835119 CC3 energy converged to within 0.10D-07 is -7.929369393684 Final 2-norm of the CC vector function: 4.10363134D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8908496898 Total RSTAR energy: -7.9293693849 Total CC3 energy: -7.9293693937 +--------------------------------------------+ ! 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: 1700 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= 0.252513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1454375016 3.9575557336 2 0.2344201914 6.3788978939 3 0.2525126684 6.8712192387 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.783931892120865 @@ 1 2 -7.694949202314944 @@ 1 3 -7.676856725246573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4888 % Double Excitation Contribution : 8.5112 % ||T1||/||T2|| : 3.2786 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 | | 0.787802 | | 1 1 | 3 1 | 3 | | -0.490398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075726 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115894 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085359 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101523 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.069268 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069435 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.058697 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063323 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.061843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191300 Printed all double excitations greater than 0.058348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2427 % Double Excitation Contribution : 8.7573 % ||T1||/||T2|| : 3.2279 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 | | 0.874980 | | 1 1 | 6 1 | 6 | | 0.219511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097997 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064000 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.066765 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104133 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.120660 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.093931 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.061843 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.078154 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.064899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.191042 Printed all double excitations greater than 0.059185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2748 % Double Excitation Contribution : 7.7252 % ||T1||/||T2|| : 3.4561 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 | | 0.515753 | | 1 1 | 2 1 | 2 | | 0.257471 | | 1 1 | 3 1 | 3 | | 0.715496 | | 1 1 | 7 1 | 7 | | 0.209275 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.055768 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.058257 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.072635 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.063612 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.077114 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103632 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066551 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.061406 | | 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | 0.056876 | | 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | -0.056521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192120 Printed all double excitations greater than 0.055589 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= 0.252513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145438 3.957556 2 0.234420 6.378898 3 0.252513 6.871219 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 -7.676856725246051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4888 % Double Excitation Contribution : 8.5112 % ||T1||/||T2|| : 3.2786 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 | | 0.787802 | | 1 1 | 3 1 | 3 | | -0.490398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075726 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115894 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085359 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101523 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.069268 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069435 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.058697 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063323 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.061843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191300 Printed all double excitations greater than 0.058348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2427 % Double Excitation Contribution : 8.7573 % ||T1||/||T2|| : 3.2279 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 | | 0.874980 | | 1 1 | 6 1 | 6 | | 0.219511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097997 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064000 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.066765 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104133 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.120660 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.093931 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.061843 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.078154 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.064899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.191042 Printed all double excitations greater than 0.059185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2748 % Double Excitation Contribution : 7.7252 % ||T1||/||T2|| : 3.4561 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 | | 0.515753 | | 1 1 | 2 1 | 2 | | 0.257471 | | 1 1 | 3 1 | 3 | | 0.715496 | | 1 1 | 7 1 | 7 | | 0.209275 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.055768 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.058257 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.072635 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.063612 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.077114 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103632 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066551 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.061406 | | 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | 0.056876 | | 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | -0.056521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192120 Printed all double excitations greater than 0.055589 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= 0.234420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145438 3.957556 2 0.234420 6.378898 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 -7.694949202314596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4888 % Double Excitation Contribution : 8.5112 % ||T1||/||T2|| : 3.2786 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 | | 0.787802 | | 1 1 | 3 1 | 3 | | -0.490398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075726 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115894 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085359 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101523 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.069268 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069435 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.058697 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063323 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.061843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191300 Printed all double excitations greater than 0.058348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2427 % Double Excitation Contribution : 8.7573 % ||T1||/||T2|| : 3.2279 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 | | 0.874980 | | 1 1 | 6 1 | 6 | | 0.219511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097997 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064000 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.066765 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104133 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.120660 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.093931 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.061843 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.078154 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.064899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.191042 Printed all double excitations greater than 0.059185 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145438 3.957556 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 -7.783931892120909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4888 % Double Excitation Contribution : 8.5112 % ||T1||/||T2|| : 3.2786 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 | | 0.787802 | | 1 1 | 3 1 | 3 | | -0.490398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075726 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115894 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085359 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101523 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.069268 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069435 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.058697 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063323 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.061843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191300 Printed all double excitations greater than 0.058348 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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= 0.248746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1326046068 3.6083549037 2 0.2204414328 5.9985165245 3 0.2487458018 6.7687175838 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.796764786880707 @@ 1 2 -7.708927960855399 @@ 1 3 -7.680623591867194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8010 % Double Excitation Contribution (+/-): 0.0000 % / 1.1990 % ||T1||/||T2|| : 9.0777 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 | | 0.777060 | | 1 1 | 3 1 | 3 | | -0.521556 | | 1 1 | 7 1 | 7 | | -0.211433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023058 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035364 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036016 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034146 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027349 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.025946 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.029615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2863 % Double Excitation Contribution (+/-): 0.0000 % / 1.7137 % ||T1||/||T2|| : 7.5731 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 | | 0.851549 | | 1 1 | 4 1 | 4 | | 0.295321 | | 1 1 | 6 1 | 6 | | 0.235377 | | 1 1 | 7 1 | 7 | | 0.261446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044874 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040067 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034688 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045751 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039968 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030116 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.035910 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.027427 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.031170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8681 % Double Excitation Contribution (+/-): 0.0000 % / 2.1319 % ||T1||/||T2|| : 6.7754 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 | | 0.595072 | | 1 1 | 3 1 | 3 | | 0.713781 | | 1 1 | 6 1 | 6 | | -0.222589 | | 1 1 | 7 1 | 7 | | 0.220802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062113 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035113 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.050078 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032741 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029507 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.035768 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.033612 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197857 Printed all double excitations greater than 0.029202 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= 0.248746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132605 3.608355 2 0.220441 5.998517 3 0.248746 6.768718 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 -7.680623591867274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8010 % Double Excitation Contribution (+/-): 0.0000 % / 1.1990 % ||T1||/||T2|| : 9.0777 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 | | 0.777060 | | 1 1 | 3 1 | 3 | | -0.521556 | | 1 1 | 7 1 | 7 | | -0.211433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023058 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035364 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036016 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034146 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027349 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.025946 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.029615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2863 % Double Excitation Contribution (+/-): 0.0000 % / 1.7137 % ||T1||/||T2|| : 7.5731 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 | | 0.851549 | | 1 1 | 4 1 | 4 | | 0.295321 | | 1 1 | 6 1 | 6 | | 0.235377 | | 1 1 | 7 1 | 7 | | 0.261446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044874 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040067 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034688 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045751 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039968 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030116 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.035910 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.027427 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.031170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8681 % Double Excitation Contribution (+/-): 0.0000 % / 2.1319 % ||T1||/||T2|| : 6.7754 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 | | 0.595072 | | 1 1 | 3 1 | 3 | | 0.713781 | | 1 1 | 6 1 | 6 | | -0.222589 | | 1 1 | 7 1 | 7 | | 0.220802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062113 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035113 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.050078 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032741 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029507 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.035768 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.033612 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197857 Printed all double excitations greater than 0.029202 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= 0.220441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132605 3.608355 2 0.220441 5.998517 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 -7.708927960855410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8010 % Double Excitation Contribution (+/-): 0.0000 % / 1.1990 % ||T1||/||T2|| : 9.0777 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 | | 0.777060 | | 1 1 | 3 1 | 3 | | -0.521556 | | 1 1 | 7 1 | 7 | | -0.211433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023058 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035364 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036016 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034146 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027349 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.025946 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.029615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2863 % Double Excitation Contribution (+/-): 0.0000 % / 1.7137 % ||T1||/||T2|| : 7.5731 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 | | 0.851549 | | 1 1 | 4 1 | 4 | | 0.295321 | | 1 1 | 6 1 | 6 | | 0.235377 | | 1 1 | 7 1 | 7 | | 0.261446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044874 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040067 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034688 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045751 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039968 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030116 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.035910 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.027427 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.031170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026182 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132605 3.608355 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 -7.796764786880707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8010 % Double Excitation Contribution (+/-): 0.0000 % / 1.1990 % ||T1||/||T2|| : 9.0777 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 | | 0.777060 | | 1 1 | 3 1 | 3 | | -0.521556 | | 1 1 | 7 1 | 7 | | -0.211433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023058 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035364 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036016 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034146 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027349 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.025946 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.029615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021899 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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= 0.310819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1834873227 4.9929440344 2 0.2652464334 7.2177226105 3 0.3108189257 8.4578132080 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.745882071028569 @@ 2 2 -7.664122960250464 @@ 2 3 -7.618550467943263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9164 % Double Excitation Contribution : 9.0836 % ||T1||/||T2|| : 3.1637 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 | | 0.709195 | | 2 1 | 2 1 | 2 | | -0.578873 | | 2 1 | 3 1 | 3 | | 0.195790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.190700 Printed all double excitations greater than 0.060278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5444 % Double Excitation Contribution : 8.4556 % ||T1||/||T2|| : 3.2904 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 | | 0.631335 | | 2 1 | 2 1 | 2 | | 0.662254 | | 2 1 | 4 1 | 4 | | -0.264358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061658 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068636 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083150 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068379 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058431 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066227 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065303 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070088 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081065 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.061324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191358 Printed all double excitations greater than 0.058157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2141 % Double Excitation Contribution : 8.7859 % ||T1||/||T2|| : 3.2221 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 | | 0.920726 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086556 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.071093 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080771 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.101217 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125306 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096269 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067881 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.086336 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.062965 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.071433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059282 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= 0.310819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183487 4.992944 2 0.265246 7.217723 3 0.310819 8.457813 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 -7.618550467943265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9164 % Double Excitation Contribution : 9.0836 % ||T1||/||T2|| : 3.1637 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 | | 0.709195 | | 2 1 | 2 1 | 2 | | -0.578873 | | 2 1 | 3 1 | 3 | | 0.195790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.190700 Printed all double excitations greater than 0.060278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5444 % Double Excitation Contribution : 8.4556 % ||T1||/||T2|| : 3.2904 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 | | 0.631335 | | 2 1 | 2 1 | 2 | | 0.662254 | | 2 1 | 4 1 | 4 | | -0.264358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061658 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068636 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083150 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068379 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058431 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066227 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065303 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070088 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081065 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.061324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191358 Printed all double excitations greater than 0.058157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2141 % Double Excitation Contribution : 8.7859 % ||T1||/||T2|| : 3.2221 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 | | 0.920726 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086556 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.071093 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080771 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.101217 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125306 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096269 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067881 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.086336 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.062965 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.071433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059282 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= 0.265246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183487 4.992944 2 0.265246 7.217723 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 -7.664122960250465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9164 % Double Excitation Contribution : 9.0836 % ||T1||/||T2|| : 3.1637 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 | | 0.709195 | | 2 1 | 2 1 | 2 | | -0.578873 | | 2 1 | 3 1 | 3 | | 0.195790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.190700 Printed all double excitations greater than 0.060278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5444 % Double Excitation Contribution : 8.4556 % ||T1||/||T2|| : 3.2904 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 | | 0.631335 | | 2 1 | 2 1 | 2 | | 0.662254 | | 2 1 | 4 1 | 4 | | -0.264358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061658 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068636 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083150 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068379 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058431 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066227 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065303 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070088 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081065 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.061324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191358 Printed all double excitations greater than 0.058157 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183487 4.992944 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 -7.745882071028568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9164 % Double Excitation Contribution : 9.0836 % ||T1||/||T2|| : 3.1637 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 | | 0.709195 | | 2 1 | 2 1 | 2 | | -0.578873 | | 2 1 | 3 1 | 3 | | 0.195790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.190700 Printed all double excitations greater than 0.060278 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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= 0.302819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1640991371 4.4653646688 2 0.2578169733 7.0155567155 3 0.3028191990 8.2401295699 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.765270256559405 @@ 2 2 -7.671552420415327 @@ 2 3 -7.626550194693523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4544 % Double Excitation Contribution (+/-): 0.0000 % / 1.5456 % ||T1||/||T2|| : 7.9812 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 | | -0.631232 | | 2 1 | 2 1 | 2 | | 0.634928 | | 2 1 | 3 1 | 3 | | -0.296088 | | 2 1 | 4 1 | 4 | | -0.270021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 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 | | 0.751929 | | 2 1 | 2 1 | 2 | | 0.529974 | | 2 1 | 4 1 | 4 | | -0.289302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037842 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036203 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041740 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050915 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040736 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030366 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035038 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030543 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9290 % Double Excitation Contribution (+/-): 0.0000 % / 2.0710 % ||T1||/||T2|| : 6.8764 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 | | 0.372854 | | 2 1 | 3 1 | 3 | | 0.892600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044407 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040799 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.043938 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051640 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043183 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032357 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035302 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028782 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= 0.302819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164099 4.465365 2 0.257817 7.015557 3 0.302819 8.240130 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 -7.626550194693523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4544 % Double Excitation Contribution (+/-): 0.0000 % / 1.5456 % ||T1||/||T2|| : 7.9812 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 | | -0.631232 | | 2 1 | 2 1 | 2 | | 0.634928 | | 2 1 | 3 1 | 3 | | -0.296088 | | 2 1 | 4 1 | 4 | | -0.270021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 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 | | 0.751929 | | 2 1 | 2 1 | 2 | | 0.529974 | | 2 1 | 4 1 | 4 | | -0.289302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037842 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036203 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041740 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050915 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040736 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030366 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035038 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030543 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9290 % Double Excitation Contribution (+/-): 0.0000 % / 2.0710 % ||T1||/||T2|| : 6.8764 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 | | 0.372854 | | 2 1 | 3 1 | 3 | | 0.892600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044407 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040799 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.043938 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051640 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043183 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032357 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035302 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028782 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= 0.257817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164099 4.465365 2 0.257817 7.015557 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 -7.671552420415327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4544 % Double Excitation Contribution (+/-): 0.0000 % / 1.5456 % ||T1||/||T2|| : 7.9812 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 | | -0.631232 | | 2 1 | 2 1 | 2 | | 0.634928 | | 2 1 | 3 1 | 3 | | -0.296088 | | 2 1 | 4 1 | 4 | | -0.270021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 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 | | 0.751929 | | 2 1 | 2 1 | 2 | | 0.529974 | | 2 1 | 4 1 | 4 | | -0.289302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037842 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036203 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041740 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050915 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040736 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030366 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035038 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030543 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028850 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164099 4.465365 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 -7.765270256559405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4544 % Double Excitation Contribution (+/-): 0.0000 % / 1.5456 % ||T1||/||T2|| : 7.9812 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 | | -0.631232 | | 2 1 | 2 1 | 2 | | 0.634928 | | 2 1 | 3 1 | 3 | | -0.296088 | | 2 1 | 4 1 | 4 | | -0.270021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024865 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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= 0.310819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1834873227 4.9929440344 2 0.2652464334 7.2177226105 3 0.3108189257 8.4578132080 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.745882071028567 @@ 3 2 -7.664122960250468 @@ 3 3 -7.618550467943256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9164 % Double Excitation Contribution : 9.0836 % ||T1||/||T2|| : 3.1637 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 | | 0.709195 | | 3 1 | 2 1 | 2 | | -0.578873 | | 3 1 | 3 1 | 3 | | 0.195790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.190700 Printed all double excitations greater than 0.060278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5444 % Double Excitation Contribution : 8.4556 % ||T1||/||T2|| : 3.2904 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 | | 0.631335 | | 3 1 | 2 1 | 2 | | 0.662254 | | 3 1 | 4 1 | 4 | | -0.264358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061658 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068636 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083150 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068379 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058431 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066227 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065303 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070088 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081065 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.061324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191358 Printed all double excitations greater than 0.058157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2141 % Double Excitation Contribution : 8.7859 % ||T1||/||T2|| : 3.2221 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 | | 0.920726 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086556 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.071093 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080771 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.101217 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125306 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096269 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067881 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.086336 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.062965 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.071433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059282 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= 0.310819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183487 4.992944 2 0.265246 7.217723 3 0.310819 8.457813 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 -7.618550467943255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9164 % Double Excitation Contribution : 9.0836 % ||T1||/||T2|| : 3.1637 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 | | 0.709195 | | 3 1 | 2 1 | 2 | | -0.578873 | | 3 1 | 3 1 | 3 | | 0.195790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.190700 Printed all double excitations greater than 0.060278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5444 % Double Excitation Contribution : 8.4556 % ||T1||/||T2|| : 3.2904 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 | | 0.631335 | | 3 1 | 2 1 | 2 | | 0.662254 | | 3 1 | 4 1 | 4 | | -0.264358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061658 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068636 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083150 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068379 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058431 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066227 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065303 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070088 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081065 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.061324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191358 Printed all double excitations greater than 0.058157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2141 % Double Excitation Contribution : 8.7859 % ||T1||/||T2|| : 3.2221 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 | | 0.920726 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086556 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.071093 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080771 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.101217 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125306 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.096269 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067881 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.086336 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.062965 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.071433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059282 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= 0.265246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183487 4.992944 2 0.265246 7.217723 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 -7.664122960250467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9164 % Double Excitation Contribution : 9.0836 % ||T1||/||T2|| : 3.1637 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 | | 0.709195 | | 3 1 | 2 1 | 2 | | -0.578873 | | 3 1 | 3 1 | 3 | | 0.195790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.190700 Printed all double excitations greater than 0.060278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5444 % Double Excitation Contribution : 8.4556 % ||T1||/||T2|| : 3.2904 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 | | 0.631335 | | 3 1 | 2 1 | 2 | | 0.662254 | | 3 1 | 4 1 | 4 | | -0.264358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061658 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068636 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083150 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068379 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058431 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066227 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065303 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070088 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081065 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.061324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191358 Printed all double excitations greater than 0.058157 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183487 4.992944 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 -7.745882071028567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9164 % Double Excitation Contribution : 9.0836 % ||T1||/||T2|| : 3.1637 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 | | 0.709195 | | 3 1 | 2 1 | 2 | | -0.578873 | | 3 1 | 3 1 | 3 | | 0.195790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073838 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067801 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078599 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089679 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069325 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.064560 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.066366 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.070587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.190700 Printed all double excitations greater than 0.060278 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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= 0.302819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1640991371 4.4653646688 2 0.2578169733 7.0155567155 3 0.3028191990 8.2401295699 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.765270256559402 @@ 3 2 -7.671552420415329 @@ 3 3 -7.626550194693516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4544 % Double Excitation Contribution (+/-): 0.0000 % / 1.5456 % ||T1||/||T2|| : 7.9812 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 | | -0.631232 | | 3 1 | 2 1 | 2 | | 0.634928 | | 3 1 | 3 1 | 3 | | -0.296088 | | 3 1 | 4 1 | 4 | | -0.270021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 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 | | 0.751929 | | 3 1 | 2 1 | 2 | | 0.529974 | | 3 1 | 4 1 | 4 | | -0.289302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037842 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036203 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041740 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050915 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040736 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030366 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035038 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030543 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9290 % Double Excitation Contribution (+/-): 0.0000 % / 2.0710 % ||T1||/||T2|| : 6.8764 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 | | 0.372854 | | 3 1 | 3 1 | 3 | | 0.892600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044407 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040799 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.043938 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051640 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043183 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032357 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035302 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028782 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= 0.302819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164099 4.465365 2 0.257817 7.015557 3 0.302819 8.240130 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 -7.626550194693515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4544 % Double Excitation Contribution (+/-): 0.0000 % / 1.5456 % ||T1||/||T2|| : 7.9812 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 | | -0.631232 | | 3 1 | 2 1 | 2 | | 0.634928 | | 3 1 | 3 1 | 3 | | -0.296088 | | 3 1 | 4 1 | 4 | | -0.270021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 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 | | 0.751929 | | 3 1 | 2 1 | 2 | | 0.529974 | | 3 1 | 4 1 | 4 | | -0.289302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037842 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036203 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041740 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050915 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040736 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030366 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035038 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030543 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9290 % Double Excitation Contribution (+/-): 0.0000 % / 2.0710 % ||T1||/||T2|| : 6.8764 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 | | 0.372854 | | 3 1 | 3 1 | 3 | | 0.892600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044407 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040799 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.043938 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051640 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.043183 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032357 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035302 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028782 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= 0.257817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164099 4.465365 2 0.257817 7.015557 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 -7.671552420415329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4544 % Double Excitation Contribution (+/-): 0.0000 % / 1.5456 % ||T1||/||T2|| : 7.9812 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 | | -0.631232 | | 3 1 | 2 1 | 2 | | 0.634928 | | 3 1 | 3 1 | 3 | | -0.296088 | | 3 1 | 4 1 | 4 | | -0.270021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 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 | | 0.751929 | | 3 1 | 2 1 | 2 | | 0.529974 | | 3 1 | 4 1 | 4 | | -0.289302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037842 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036203 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041740 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050915 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.040736 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030366 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035038 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030543 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028850 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164099 4.465365 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 -7.765270256559403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4544 % Double Excitation Contribution (+/-): 0.0000 % / 1.5456 % ||T1||/||T2|| : 7.9812 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 | | -0.631232 | | 3 1 | 2 1 | 2 | | 0.634928 | | 3 1 | 3 1 | 3 | | -0.296088 | | 3 1 | 4 1 | 4 | | -0.270021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028017 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025888 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030849 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036329 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028976 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025277 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.027972 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032146 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.025238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024865 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 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= 0.584871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3085225060 8.3953244491 2 0.5528216465 15.0430422222 3 0.5848710824 15.9151517352 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.620846887651562 @@ 4 2 -7.376547747193882 @@ 4 3 -7.344498311328984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2762 % Double Excitation Contribution : 8.7238 % ||T1||/||T2|| : 3.2346 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 | | 0.943610 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092974 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.067278 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.085757 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101616 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118049 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.093262 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074124 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.079446 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.074268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.191077 Printed all double excitations greater than 0.059072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.8669 % Double Excitation Contribution : 35.1331 % ||T1||/||T2|| : 1.3588 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 | | 0.516425 | | 4 1 | 3 1 | 3 | | 0.592532 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.143160 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.143161 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.205695 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.145467 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.133805 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.145467 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.133805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8827 Printed all single excitations greater than 0.161080 Printed all double excitations greater than 0.118546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8367 % Double Excitation Contribution : 16.1633 % ||T1||/||T2|| : 2.2775 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 | | -0.793285 | | 4 1 | 3 1 | 3 | | 0.452783 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083005 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.083005 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.088915 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.083053 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083053 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.085893 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.090652 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.100180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.183125 Printed all double excitations greater than 0.080407 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= 0.584871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308523 8.395324 2 0.552822 15.043042 3 0.584871 15.915152 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 -7.344498311328982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2762 % Double Excitation Contribution : 8.7238 % ||T1||/||T2|| : 3.2346 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 | | 0.943610 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092974 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.067278 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.085757 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101616 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118049 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.093262 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074124 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.079446 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.074268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.191077 Printed all double excitations greater than 0.059072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.8669 % Double Excitation Contribution : 35.1331 % ||T1||/||T2|| : 1.3588 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 | | 0.516425 | | 4 1 | 3 1 | 3 | | 0.592532 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.143160 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.143161 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.205695 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.145467 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.133805 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.145467 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.133805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8827 Printed all single excitations greater than 0.161080 Printed all double excitations greater than 0.118546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8367 % Double Excitation Contribution : 16.1633 % ||T1||/||T2|| : 2.2775 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 | | -0.793285 | | 4 1 | 3 1 | 3 | | 0.452783 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083005 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.083005 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.088915 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.083053 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083053 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.085893 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.090652 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.100180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.183125 Printed all double excitations greater than 0.080407 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= 0.552822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308523 8.395324 2 0.552822 15.043042 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 -7.376547747193886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2762 % Double Excitation Contribution : 8.7238 % ||T1||/||T2|| : 3.2346 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 | | 0.943610 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092974 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.067278 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.085757 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101616 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118049 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.093262 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074124 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.079446 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.074268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.191077 Printed all double excitations greater than 0.059072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.8669 % Double Excitation Contribution : 35.1331 % ||T1||/||T2|| : 1.3588 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 | | 0.516425 | | 4 1 | 3 1 | 3 | | 0.592532 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.143160 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.143161 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.205695 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.145467 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.133805 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.145467 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.133805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8827 Printed all single excitations greater than 0.161080 Printed all double excitations greater than 0.118546 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308523 8.395324 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 -7.620846887651562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2762 % Double Excitation Contribution : 8.7238 % ||T1||/||T2|| : 3.2346 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 | | 0.943610 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092974 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.067278 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.085757 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.101616 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118049 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.093262 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.074124 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.079446 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.074268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.191077 Printed all double excitations greater than 0.059072 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 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= 0.587677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3084166033 8.3924426890 2 0.5662611935 15.4087509002 3 0.5876769648 15.9915036808 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.620952790386427 @@ 4 2 -7.363108200157528 @@ 4 3 -7.341692428873666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8267 % Double Excitation Contribution (+/-): 0.0000 % / 2.1733 % ||T1||/||T2|| : 6.7091 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 | | 0.976249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047441 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.034342 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.043930 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.051506 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060779 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.047927 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038296 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.040832 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030426 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.038462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9463 % Double Excitation Contribution (+/-): 0.0000 % / 2.0537 % ||T1||/||T2|| : 6.9060 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 | | 0.749429 | | 4 1 | 3 1 | 3 | | 0.620229 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035823 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.032954 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038731 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043482 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.033567 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029887 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029693 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.028723 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030234 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.035077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8079 % Double Excitation Contribution (+/-): 0.0000 % / 2.1921 % ||T1||/||T2|| : 6.6797 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 | | -0.630727 | | 4 1 | 3 1 | 3 | | 0.757244 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030677 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033915 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038091 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030157 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035669 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032880 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.037653 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.045461 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.036188 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | -0.030569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029611 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= 0.587677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308417 8.392443 2 0.566261 15.408751 3 0.587677 15.991504 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 -7.341692428873666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8267 % Double Excitation Contribution (+/-): 0.0000 % / 2.1733 % ||T1||/||T2|| : 6.7091 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 | | 0.976249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047441 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.034342 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.043930 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.051506 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060779 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.047927 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038296 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.040832 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030426 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.038462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9463 % Double Excitation Contribution (+/-): 0.0000 % / 2.0537 % ||T1||/||T2|| : 6.9060 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 | | 0.749429 | | 4 1 | 3 1 | 3 | | 0.620229 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035823 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.032954 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038731 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043482 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.033567 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029887 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029693 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.028723 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030234 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.035077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8079 % Double Excitation Contribution (+/-): 0.0000 % / 2.1921 % ||T1||/||T2|| : 6.6797 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 | | -0.630727 | | 4 1 | 3 1 | 3 | | 0.757244 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030677 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033915 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038091 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030157 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035669 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032880 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.037653 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.045461 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.036188 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | -0.030569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029611 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= 0.566261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308417 8.392443 2 0.566261 15.408751 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 -7.363108200157525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8267 % Double Excitation Contribution (+/-): 0.0000 % / 2.1733 % ||T1||/||T2|| : 6.7091 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 | | 0.976249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047441 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.034342 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.043930 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.051506 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060779 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.047927 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038296 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.040832 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030426 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.038462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9463 % Double Excitation Contribution (+/-): 0.0000 % / 2.0537 % ||T1||/||T2|| : 6.9060 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 | | 0.749429 | | 4 1 | 3 1 | 3 | | 0.620229 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035823 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.032954 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.038731 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043482 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.033567 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029887 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029693 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.028723 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030234 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.035077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028661 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308417 8.392443 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 -7.620952790386429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8267 % Double Excitation Contribution (+/-): 0.0000 % / 2.1733 % ||T1||/||T2|| : 6.7091 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 | | 0.976249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047441 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.034342 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.043930 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.051506 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060779 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.047927 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038296 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.040832 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030426 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.038462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029484 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8908496898 Total MP2 energy: -7.9214440023 Total CC2 energy: -7.9215007311 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1544466 | 4.20271 | 33897.105 | 96.44 | | ^1A1 | 2 | 0.2420484 | 6.58647 | 53123.487 | 95.65 | | ^1A1 | 3 | 0.2584812 | 7.03363 | 56730.062 | 95.98 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1356972 | 3.69251 | 29782.097 | 99.51 | | ^3A1 | 2 | 0.2254315 | 6.13430 | 49476.493 | 99.25 | | ^3A1 | 3 | 0.2541075 | 6.91462 | 55770.144 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1924417 | 5.23661 | 42236.078 | 95.68 | | ^1B1 | 2 | 0.2717591 | 7.39494 | 59644.220 | 95.57 | | ^1B1 | 3 | 0.3197084 | 8.69971 | 70167.881 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1693257 | 4.60759 | 37162.698 | 99.48 | | ^3B1 | 2 | 0.2632089 | 7.16228 | 57767.679 | 98.93 | | ^3B1 | 3 | 0.3105943 | 8.45170 | 68167.566 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1924417 | 5.23661 | 42236.078 | 95.68 | | ^1B2 | 2 | 0.2717591 | 7.39494 | 59644.220 | 95.57 | | ^1B2 | 3 | 0.3197084 | 8.69971 | 70167.881 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1693257 | 4.60759 | 37162.698 | 99.48 | | ^3B2 | 2 | 0.2632089 | 7.16228 | 57767.679 | 98.93 | | ^3B2 | 3 | 0.3105943 | 8.45170 | 68167.566 | 99.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3162306 | 8.60507 | 69404.594 | 95.59 | | ^1A2 | 2 | 0.5753099 | 15.65498 | 126265.937 | 95.19 | | ^1A2 | 3 | 0.5981535 | 16.27659 | 131279.528 | 95.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3170855 | 8.62833 | 69592.219 | 99.11 | | ^3A2 | 2 | 0.5747467 | 15.63965 | 126142.321 | 99.22 | | ^3A2 | 3 | 0.5972904 | 16.25310 | 131090.081 | 99.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7670541544 2 ^1A1 -7.6794523134 3 ^1A1 -7.6630195484 1 ^3A1 -7.7858035099 2 ^3A1 -7.6960692415 3 ^3A1 -7.6673932558 1 ^1B1 -7.7290589994 2 ^1B1 -7.6497416645 3 ^1B1 -7.6017923392 1 ^3B1 -7.7521750190 2 ^3B1 -7.6582918180 3 ^3B1 -7.6109064426 1 ^1B2 -7.7290589994 2 ^1B2 -7.6497416645 3 ^1B2 -7.6017923392 1 ^3B2 -7.7521750190 2 ^3B2 -7.6582918180 3 ^3B2 -7.6109064426 1 ^1A2 -7.6052701290 2 ^1A2 -7.3461907850 3 ^1A2 -7.3233471862 1 ^3A2 -7.6044152489 2 ^3A2 -7.3467540196 3 ^3A2 -7.3242103683 Total SCF energy: -7.8908496898 Total RSTAR energy: -7.9215007311 Total CCSD energy: -7.9293693849 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1454375 | 3.95756 | 31919.839 | 91.49 | | ^1A1 | 2 | 0.2344202 | 6.37890 | 51449.285 | 91.24 | | ^1A1 | 3 | 0.2525127 | 6.87122 | 55420.123 | 92.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1326046 | 3.60836 | 29103.349 | 98.80 | | ^3A1 | 2 | 0.2204414 | 5.99852 | 48381.299 | 98.29 | | ^3A1 | 3 | 0.2487458 | 6.76872 | 54593.392 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1834873 | 4.99294 | 40270.812 | 90.92 | | ^1B1 | 2 | 0.2652464 | 7.21772 | 58214.862 | 91.54 | | ^1B1 | 3 | 0.3108189 | 8.45781 | 68216.868 | 91.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1640991 | 4.46536 | 36015.597 | 98.45 | | ^3B1 | 2 | 0.2578170 | 7.01556 | 56584.284 | 97.92 | | ^3B1 | 3 | 0.3028192 | 8.24013 | 66461.131 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1834873 | 4.99294 | 40270.812 | 90.92 | | ^1B2 | 2 | 0.2652464 | 7.21772 | 58214.862 | 91.54 | | ^1B2 | 3 | 0.3108189 | 8.45781 | 68216.868 | 91.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1640991 | 4.46536 | 36015.597 | 98.45 | | ^3B2 | 2 | 0.2578170 | 7.01556 | 56584.284 | 97.92 | | ^3B2 | 3 | 0.3028192 | 8.24013 | 66461.131 | 97.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3085225 | 8.39532 | 67712.862 | 91.28 | | ^1A2 | 2 | 0.5528216 | 15.04304 | 121330.325 | 64.87 | | ^1A2 | 3 | 0.5848711 | 15.91515 | 128364.364 | 83.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3084166 | 8.39244 | 67689.619 | 97.83 | | ^3A2 | 2 | 0.5662612 | 15.40875 | 124279.965 | 97.95 | | ^3A2 | 3 | 0.5876770 | 15.99150 | 128980.183 | 97.81 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7839318942 2 ^1A1 -7.6949491897 3 ^1A1 -7.6768567229 1 ^3A1 -7.7967647707 2 ^3A1 -7.7089279631 3 ^3A1 -7.6806235846 1 ^1B1 -7.7458820640 2 ^1B1 -7.6641229530 3 ^1B1 -7.6185504598 1 ^3B1 -7.7652702504 2 ^3B1 -7.6715524136 3 ^3B1 -7.6265501894 1 ^1B2 -7.7458820640 2 ^1B2 -7.6641229530 3 ^1B2 -7.6185504598 1 ^3B2 -7.7652702504 2 ^3B2 -7.6715524136 3 ^3B2 -7.6265501894 1 ^1A2 -7.6208468801 2 ^1A2 -7.3765477422 3 ^1A2 -7.3444983046 1 ^3A2 -7.6209527841 2 ^3A2 -7.3631081945 3 ^3A2 -7.3416924234 Total SCF energy: -7.8908496898 Total RSTAR energy: -7.9293693849 Total CC3 energy: -7.9293693937 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1454375 | 3.95756 | 31919.842 | 91.49 | | ^1A1 | 2 | 0.2344202 | 6.37890 | 51449.285 | 91.24 | | ^1A1 | 3 | 0.2525127 | 6.87122 | 55420.124 | 92.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1326046 | 3.60835 | 29103.347 | 98.80 | | ^3A1 | 2 | 0.2204414 | 5.99852 | 48381.302 | 98.29 | | ^3A1 | 3 | 0.2487458 | 6.76872 | 54593.393 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1834873 | 4.99294 | 40270.812 | 90.92 | | ^1B1 | 2 | 0.2652464 | 7.21772 | 58214.863 | 91.54 | | ^1B1 | 3 | 0.3108189 | 8.45781 | 68216.869 | 91.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1640991 | 4.46536 | 36015.597 | 98.45 | | ^3B1 | 2 | 0.2578170 | 7.01556 | 56584.285 | 97.92 | | ^3B1 | 3 | 0.3028192 | 8.24013 | 66461.131 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1834873 | 4.99294 | 40270.812 | 90.92 | | ^1B2 | 2 | 0.2652464 | 7.21772 | 58214.863 | 91.54 | | ^1B2 | 3 | 0.3108189 | 8.45781 | 68216.869 | 91.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1640991 | 4.46536 | 36015.597 | 98.45 | | ^3B2 | 2 | 0.2578170 | 7.01556 | 56584.285 | 97.92 | | ^3B2 | 3 | 0.3028192 | 8.24013 | 66461.131 | 97.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3085225 | 8.39532 | 67712.863 | 91.28 | | ^1A2 | 2 | 0.5528216 | 15.04304 | 121330.326 | 64.87 | | ^1A2 | 3 | 0.5848711 | 15.91515 | 128364.364 | 83.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3084166 | 8.39244 | 67689.620 | 97.83 | | ^3A2 | 2 | 0.5662612 | 15.40875 | 124279.966 | 97.95 | | ^3A2 | 3 | 0.5876770 | 15.99150 | 128980.184 | 97.81 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7839318921 2 ^1A1 -7.6949492023 3 ^1A1 -7.6768567252 1 ^3A1 -7.7967647869 2 ^3A1 -7.7089279609 3 ^3A1 -7.6806235919 1 ^1B1 -7.7458820710 2 ^1B1 -7.6641229603 3 ^1B1 -7.6185504679 1 ^3B1 -7.7652702566 2 ^3B1 -7.6715524204 3 ^3B1 -7.6265501947 1 ^1B2 -7.7458820710 2 ^1B2 -7.6641229603 3 ^1B2 -7.6185504679 1 ^3B2 -7.7652702566 2 ^3B2 -7.6715524204 3 ^3B2 -7.6265501947 1 ^1A2 -7.6208468877 2 ^1A2 -7.3765477472 3 ^1A2 -7.3444983113 1 ^3A2 -7.6209527904 2 ^3A2 -7.3631082002 3 ^3A2 -7.3416924289 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 795.371 209.767 Date and time (Linux) : Sat Jan 18 07:30:25 2020 Host name : nazare101 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 20 seconds Total wall time used in DALTON: 3 minutes 31 seconds Date and time (Linux) : Sat Jan 18 07:30:25 2020 Host name : nazare101