************************************************************************ *************** 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 : nazare106 * 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 2.100 ******************************************************************* *********** 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 -0.26376836 Isotope 1 1 : 0.00000000 0.00000000 1.83623164 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 -0.2637683625 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.8362316375 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 : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.088264 0.000000 1.000000 0.000000 IC 1.088264 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 464390.20 MHz ( 15.490390 cm-1) @ Nuclear repulsion energy : 1.428571428571 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 1.04492655 2.65593820 8.85925623 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 2.19 seconds Total CPU time used in HERMIT: 2.49 seconds Total wall time used in HERMIT: 0.64 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 -2.507868 -0.567585 -0.162624 -0.065923 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 : nazare106 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 0.79 seconds WALL time used in FORMSUP is 0.27 seconds @ 1 -7.89801709100 7.89D-01 -7.90D+00 2 0 0 0 Virial theorem: -V/T = 1.930068 @ MULPOP Li 0.58; H -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.92817654981 1.48D-01 -3.02D-02 2 0 0 0 Virial theorem: -V/T = 1.954802 @ MULPOP Li 0.36; H -0.36; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.93095129014 3.44D-02 -2.77D-03 2 0 0 0 Virial theorem: -V/T = 1.958105 @ MULPOP Li 0.32; H -0.32; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.93129732006 9.25D-03 -3.46D-04 2 0 0 0 Virial theorem: -V/T = 1.958651 @ MULPOP Li 0.32; H -0.32; ----------------------------------------------------------------------------- @ 5 -7.93134202982 2.06D-03 -4.47D-05 2 0 0 0 Virial theorem: -V/T = 1.958762 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 6 -7.93134468855 3.36D-04 -2.66D-06 2 0 0 0 Virial theorem: -V/T = 1.958806 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 7 -7.93134474874 3.10D-05 -6.02D-08 2 0 0 0 Virial theorem: -V/T = 1.958817 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 8 -7.93134474906 3.20D-06 -3.19D-10 2 0 0 0 Virial theorem: -V/T = 1.958817 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 9 -7.93134474906 4.50D-07 -3.58D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.931344749063 4.50D-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 -2.41906183 -0.32161520 0.00099336 0.05029789 0.05976733 0.14721080 0.17116915 0.18173800 0.20176945 0.35292735 0.38884164 0.43738136 0.46343759 0.49697667 0.51148257 0.67297721 0.79760049 0.89425180 0.99288128 1.00383588 1.09618813 1.22821362 2 B1 0.03149727 0.10483351 0.17818696 0.28614115 0.45792505 0.49469127 0.49531730 0.66493715 0.99539083 1.13219807 1.25329257 1.26502729 1.35937175 1.46040125 1.56679906 1.97132217 2.57832635 3.45540770 4.34048919 5.15844563 3 B2 0.03149727 0.10483351 0.17818696 0.28614115 0.45792505 0.49469127 0.49531730 0.66493715 0.99539083 1.13219807 1.25329257 1.26502729 1.35937175 1.46040125 1.56679906 1.97132217 2.57832635 3.45540770 4.34048919 5.15844563 4 A2 0.17116915 0.46343759 0.51148257 1.00383588 1.22821362 1.25264164 1.35207136 1.98704386 2.92876521 6.36056153 8.80318864 E(LUMO) : 0.00099336 au (symmetry 1) - E(HOMO) : -0.32161520 au (symmetry 1) ------------------------------------------ gap : 0.32260856 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.267 0.391 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.931344749063 @ Nuclear repulsion: 1.428571428571 @ Electronic energy: -9.359916177634 @ Final gradient norm: 0.000000449900 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare106 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 0.9978 -0.0156 0.0090 0.0349 0.0432 0.0429 -0.0000 2 Li :s 0.0077 0.2604 0.0752 0.0117 -0.0284 0.1195 -0.0000 3 Li :s -0.0013 0.0491 11.0285 20.1395 32.1158 33.1906 -0.0000 4 Li :s -0.0335 0.3574 -18.6634 -40.1396 -52.6684 -61.1227 0.0000 5 Li :s 0.0013 0.0118 2.6464 4.4586 5.0418 4.2135 -0.0000 6 Li :pz -0.0179 0.1149 -0.0392 -0.0043 0.0424 0.0184 -0.0000 7 Li :pz -0.0270 0.1013 0.2978 -2.1791 2.0731 -3.7534 0.0000 8 Li :pz -0.0010 0.0486 0.1223 -1.1785 1.7697 -1.1308 0.0000 9 Li :pz 0.0002 0.0030 -0.5549 1.2408 -1.1450 0.6272 -0.0000 10 Li :dxx 0.0004 -0.0022 -0.0341 0.0078 -0.0836 -0.1388 -0.4107 11 Li :dyy 0.0004 -0.0022 -0.0341 0.0078 -0.0836 -0.1388 0.4107 12 Li :dzz -0.0066 0.0121 0.0238 -0.3019 0.1277 -0.3076 0.0000 13 Li :dxx 0.0002 -0.0139 0.1183 0.3540 0.0995 1.5074 1.8424 14 Li :dyy 0.0002 -0.0139 0.1183 0.3540 0.0995 1.5074 -1.8424 15 Li :dzz 0.0049 -0.0053 -0.0057 0.7408 0.0152 -0.0265 -0.0000 16 Li :dxx 0.0049 -0.0313 2.0143 4.4810 5.7425 6.7381 -0.9109 17 Li :dyy 0.0049 -0.0313 2.0143 4.4810 5.7425 6.7381 0.9109 18 Li :dzz 0.0045 -0.0258 2.1421 4.1620 5.9493 8.0890 -0.0000 19 Li :fxxz 0.0015 0.0036 -0.0113 0.0926 -0.0703 0.2264 -0.0141 20 Li :fyyz 0.0015 0.0036 -0.0113 0.0926 -0.0703 0.2264 0.0141 21 Li :fzzz -0.0009 0.0083 -0.0039 0.0215 -0.0123 0.0281 -0.0000 22 Li :fxxz 0.0021 -0.0004 -0.0352 0.2175 -0.2032 0.5106 0.0409 23 Li :fyyz 0.0021 -0.0004 -0.0352 0.2175 -0.2032 0.5106 -0.0409 24 Li :fzzz 0.0020 0.0007 -0.0189 0.1678 -0.1393 0.4996 -0.0000 25 Li :g500 0.0004 0.0003 -0.0074 0.0010 -0.0119 -0.0599 -0.1401 26 Li :g500 0.0007 0.0006 -0.0147 0.0020 -0.0238 -0.1198 0.0000 27 Li :g500 -0.0001 0.0007 -0.0008 -0.0495 0.0033 -0.0422 -0.1407 28 Li :g500 0.0004 0.0003 -0.0074 0.0010 -0.0119 -0.0599 0.1401 29 Li :g500 -0.0001 0.0007 -0.0008 -0.0495 0.0033 -0.0422 0.1407 30 Li :g500 -0.0008 0.0014 0.0087 -0.0630 0.0275 -0.0086 0.0000 31 H :s 0.0457 0.8544 -0.1196 -0.0964 0.1160 0.1501 -0.0000 32 H :s -0.0037 -0.0318 0.0155 -0.0363 0.0405 -0.0373 -0.0000 33 H :s 0.0200 -0.1594 -0.2284 1.6207 -1.4751 3.5652 -0.0000 34 H :s -0.0130 -0.0105 -0.4193 1.0859 -1.5040 -2.4341 0.0000 35 H :pz -0.0011 0.0018 0.0106 -0.0014 0.0199 0.0994 -0.0000 36 H :pz -0.0033 -0.0201 -0.0372 0.0016 -0.0735 -0.3915 0.0000 37 H :pz -0.0110 -0.0119 0.0703 -0.3956 0.3739 -0.7252 0.0000 41 H :dxx 0.0000 0.0014 0.0016 -0.0121 0.0104 -0.0257 0.0014 42 H :dyy 0.0000 0.0014 0.0016 -0.0121 0.0104 -0.0257 -0.0014 43 H :dzz 0.0012 0.0066 -0.0010 0.0112 -0.0064 0.0321 -0.0000 44 H :fxxz 0.0001 0.0013 0.0037 -0.0009 0.0075 0.0357 0.0000 45 H :fyyz 0.0001 0.0013 0.0037 -0.0009 0.0075 0.0357 -0.0000 46 H :fzzz -0.0001 0.0006 0.0040 -0.0013 0.0083 0.0350 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0695 -0.0206 0.1499 0.0881 -0.0127 2 Li :s 0.2853 -0.0769 0.1616 0.3380 -0.2049 3 Li :s 55.9351 -23.0509 42.4322 -48.1742 38.8261 4 Li :s -95.7757 21.5332 -74.1908 88.4607 -62.0565 5 Li :s 6.3376 -0.9775 3.1360 -4.5658 2.9747 6 Li :pz -0.0272 0.1004 0.0751 0.0122 0.0131 7 Li :pz 1.0130 -6.0013 -12.6757 -2.6470 4.3375 8 Li :pz -0.0143 -4.9275 1.9114 1.9338 0.9836 9 Li :pz -0.0717 1.3128 -0.0445 -0.2913 -0.2810 10 Li :dxx 0.0395 0.1645 0.2320 0.1002 0.4818 11 Li :dyy 0.0395 0.1645 0.2320 0.1002 0.4818 12 Li :dzz -0.0493 -0.4446 -2.6638 -1.5671 -0.1096 13 Li :dxx -0.4039 0.0480 2.1557 0.1323 -3.0316 14 Li :dyy -0.4039 0.0480 2.1557 0.1323 -3.0316 15 Li :dzz 0.8869 0.6245 5.8324 5.3454 2.2388 16 Li :dxx 11.3131 -2.3832 9.6242 -10.6116 8.1586 17 Li :dyy 11.3131 -2.3832 9.6242 -10.6116 8.1586 18 Li :dzz 10.3139 -4.1832 11.9747 -10.2978 6.8812 19 Li :fxxz -0.0749 0.1755 0.8676 0.1960 -0.2189 20 Li :fyyz -0.0749 0.1755 0.8676 0.1960 -0.2189 21 Li :fzzz 0.0069 0.0726 -0.0019 -0.0465 -0.0128 22 Li :fxxz -0.2212 0.5026 2.0958 0.6162 -0.5215 23 Li :fyyz -0.2212 0.5026 2.0958 0.6162 -0.5215 24 Li :fzzz -0.2166 0.2344 2.2157 0.6303 -0.5560 25 Li :g500 0.0370 0.0328 0.0192 0.0237 0.1950 26 Li :g500 0.0740 0.0656 0.0385 0.0474 0.3900 27 Li :g500 -0.0076 -0.0380 -0.4188 -0.4020 0.0366 28 Li :g500 0.0370 0.0328 0.0192 0.0237 0.1950 29 Li :g500 -0.0076 -0.0380 -0.4188 -0.4020 0.0366 30 Li :g500 -0.0328 -0.1002 -0.5500 -0.4598 -0.1304 31 H :s 0.0144 0.2866 -0.1978 0.2429 0.2447 32 H :s 0.0162 -0.1505 -0.1842 -0.1143 0.0123 33 H :s -1.4284 3.5644 15.0312 4.4146 -3.5847 34 H :s 1.8740 9.6942 -21.3388 -10.4019 0.5368 35 H :pz -0.0296 -0.0944 0.2640 -0.0166 -0.0930 36 H :pz 0.1132 0.3368 -1.0567 0.0409 0.3736 37 H :pz 0.2497 -1.0721 -2.9269 -0.8281 0.7688 40 H :dzz 0.0008 -0.0015 -0.0109 0.0007 0.0042 41 H :dxx 0.0088 -0.0300 -0.0894 -0.0235 0.0203 42 H :dyy 0.0088 -0.0300 -0.0894 -0.0235 0.0203 43 H :dzz -0.0049 0.0238 0.0802 -0.0010 -0.0290 44 H :fxxz -0.0107 -0.0345 0.0968 -0.0041 -0.0329 45 H :fyyz -0.0107 -0.0345 0.0968 -0.0041 -0.0329 46 H :fzzz -0.0101 -0.0367 0.0923 -0.0076 -0.0335 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0171 -0.0674 -0.0250 0.1022 -0.0137 0.0000 0.0397 2 Li :px 0.1596 0.2528 0.0000 1.5261 0.0463 -0.0000 0.4139 3 Li :px -0.5194 -2.1485 -0.3045 -2.8164 0.1270 0.0000 0.0905 4 Li :px 1.2586 1.3089 0.1210 0.9671 -0.0351 0.0000 -0.0289 5 Li :dxz -0.0868 0.0937 -0.8088 0.0397 1.5705 -0.0000 -0.9877 6 Li :dxz 0.3556 -0.4788 3.6501 -0.4625 -7.0751 0.0000 4.9413 7 Li :dxz -0.1756 0.3305 -1.7763 0.0603 1.5092 -0.0000 -1.0015 8 Li :fxxx -0.0078 -0.0259 0.0028 -0.0647 0.0471 0.0826 0.0662 9 Li :fxyy -0.0078 -0.0259 0.0028 -0.0647 0.0471 -0.2477 0.0662 10 Li :fxzz -0.0151 -0.0389 -0.0258 -0.1154 -0.0991 -0.0000 -0.1550 11 Li :fxxx 0.0255 0.0729 -0.0138 0.2067 -0.1554 -0.2634 -0.2300 12 Li :fxyy 0.0255 0.0729 -0.0138 0.2067 -0.1554 0.7902 -0.2300 13 Li :fxzz 0.0281 0.0621 0.0832 0.2416 0.5621 0.0000 0.6871 14 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 0.0067 -0.3336 15 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 -0.0202 -0.3336 16 Li :g500 -0.0298 0.0316 -0.2743 0.0189 0.5749 -0.0000 -0.3183 17 H :px -0.0059 -0.0051 -0.0508 -0.0314 -0.1862 -0.0000 -0.3431 18 H :px 0.0241 0.0111 0.1775 0.1289 0.6966 0.0000 1.3112 19 H :px 0.0170 0.0362 -0.0918 0.0883 -0.5525 0.0000 -0.8242 21 H :dxz -0.0024 -0.0059 0.0010 -0.0205 -0.0326 -0.0000 -0.0250 22 H :fxxx -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 -0.0006 -0.1294 23 H :fxyy -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 0.0019 -0.1294 24 H :fxzz -0.0026 -0.0021 -0.0193 -0.0136 -0.0667 -0.0000 -0.1276 Orbital 8 9 10 1 Li :px 0.3297 0.0376 -0.0278 2 Li :px 0.0998 -0.0272 -2.6680 3 Li :px 2.3578 0.0592 -0.0645 4 Li :px -0.6357 -0.0121 0.0121 5 Li :dxz 0.0267 3.0784 -0.8171 6 Li :dxz 0.0528 -11.6402 0.9682 7 Li :dxz 0.0203 1.4568 -0.0988 8 Li :fxxx 0.1474 0.0093 0.0041 9 Li :fxyy 0.1474 0.0093 0.0041 10 Li :fxzz 0.2624 -0.0684 -0.0467 11 Li :fxxx -0.4980 -0.0149 0.3203 12 Li :fxyy -0.4980 -0.0149 0.3203 13 Li :fxzz -0.5435 -0.0059 -0.3468 14 Li :g500 -0.0216 1.0622 -0.3305 15 Li :g500 -0.0216 1.0622 -0.3305 16 Li :g500 0.0153 1.1052 -0.2045 17 H :px 0.0802 0.1300 1.1699 18 H :px -0.2832 -0.4312 -4.3676 19 H :px -0.1642 0.1769 3.9513 20 H :dxz -0.0076 0.0025 0.0124 21 H :dxz 0.0350 -0.0431 -0.0708 22 H :fxxx 0.0289 0.0462 0.4295 23 H :fxyy 0.0289 0.0462 0.4295 24 H :fxzz 0.0327 0.0519 0.4331 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0171 -0.0674 -0.0250 0.1022 -0.0137 0.0000 0.0397 2 Li :py 0.1596 0.2528 0.0000 1.5261 0.0463 0.0000 0.4139 3 Li :py -0.5194 -2.1485 -0.3045 -2.8164 0.1270 -0.0000 0.0905 4 Li :py 1.2586 1.3089 0.1210 0.9671 -0.0351 0.0000 -0.0289 5 Li :dyz -0.0868 0.0937 -0.8088 0.0397 1.5705 -0.0000 -0.9877 6 Li :dyz 0.3556 -0.4788 3.6501 -0.4625 -7.0751 0.0000 4.9413 7 Li :dyz -0.1756 0.3305 -1.7763 0.0603 1.5092 0.0000 -1.0015 8 Li :fxxy -0.0078 -0.0259 0.0028 -0.0647 0.0471 -0.2477 0.0662 9 Li :fyyy -0.0078 -0.0259 0.0028 -0.0647 0.0471 0.0826 0.0662 10 Li :fyzz -0.0151 -0.0389 -0.0258 -0.1154 -0.0991 -0.0000 -0.1550 11 Li :fxxy 0.0255 0.0729 -0.0138 0.2067 -0.1554 0.7902 -0.2300 12 Li :fyyy 0.0255 0.0729 -0.0138 0.2067 -0.1554 -0.2634 -0.2300 13 Li :fyzz 0.0281 0.0621 0.0832 0.2416 0.5621 0.0000 0.6871 14 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 -0.0202 -0.3336 15 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 0.0067 -0.3336 16 Li :g500 -0.0298 0.0316 -0.2743 0.0189 0.5749 -0.0000 -0.3183 17 H :py -0.0059 -0.0051 -0.0508 -0.0314 -0.1862 -0.0000 -0.3431 18 H :py 0.0241 0.0111 0.1775 0.1289 0.6966 0.0000 1.3112 19 H :py 0.0170 0.0362 -0.0918 0.0883 -0.5525 -0.0000 -0.8242 21 H :dyz -0.0024 -0.0059 0.0010 -0.0205 -0.0326 -0.0000 -0.0250 22 H :fxxy -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 0.0019 -0.1294 23 H :fyyy -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 -0.0006 -0.1294 24 H :fyzz -0.0026 -0.0021 -0.0193 -0.0136 -0.0667 -0.0000 -0.1276 Orbital 8 9 10 1 Li :py 0.3297 0.0376 -0.0278 2 Li :py 0.0998 -0.0272 -2.6680 3 Li :py 2.3578 0.0592 -0.0645 4 Li :py -0.6357 -0.0121 0.0121 5 Li :dyz 0.0267 3.0784 -0.8171 6 Li :dyz 0.0528 -11.6402 0.9682 7 Li :dyz 0.0203 1.4568 -0.0988 8 Li :fxxy 0.1474 0.0093 0.0041 9 Li :fyyy 0.1474 0.0093 0.0041 10 Li :fyzz 0.2624 -0.0684 -0.0467 11 Li :fxxy -0.4980 -0.0149 0.3203 12 Li :fyyy -0.4980 -0.0149 0.3203 13 Li :fyzz -0.5435 -0.0059 -0.3468 14 Li :g500 -0.0216 1.0622 -0.3305 15 Li :g500 -0.0216 1.0622 -0.3305 16 Li :g500 0.0153 1.1052 -0.2045 17 H :py 0.0802 0.1300 1.1699 18 H :py -0.2832 -0.4312 -4.3676 19 H :py -0.1642 0.1769 3.9513 20 H :dyz -0.0076 0.0025 0.0124 21 H :dyz 0.0350 -0.0431 -0.0708 22 H :fxxy 0.0289 0.0462 0.4295 23 H :fyyy 0.0289 0.0462 0.4295 24 H :fyzz 0.0327 0.0519 0.4331 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8214 -1.6659 -0.8825 3.0824 0.0031 0.0000 0.2787 2 Li :dxy 3.6849 7.7182 4.0768 -11.4923 0.2196 -0.0000 -0.8630 3 Li :dxy -1.8219 -1.6310 -0.7925 1.4360 -0.0279 0.0000 0.0910 4 Li :fxyz -0.0282 0.1853 -0.4003 -0.1427 -0.0512 0.0000 1.6581 5 Li :fxyz 0.0818 -0.6280 1.1405 0.0812 0.1226 -0.0000 -1.0337 6 Li :g500 -0.2803 -0.5847 -0.2992 1.0740 -0.1365 0.2887 0.0687 7 Li :g500 -0.2803 -0.5847 -0.2992 1.0740 -0.1365 -0.2887 0.0687 8 Li :g500 -0.2814 -0.5645 -0.3497 1.0814 0.6827 0.0000 0.1792 9 H :dxy -0.0007 0.0019 -0.0053 0.0017 0.0300 0.0000 0.0188 10 H :dxy 0.0028 -0.0164 0.0459 0.0005 -0.2080 0.0000 -0.1264 11 H :fxyz 0.0000 0.0052 -0.0082 -0.0043 0.0112 -0.0000 0.0200 Orbital 8 9 10 1 Li :dxy -0.8162 0.4971 0.1110 2 Li :dxy 9.8917 -0.3080 0.8116 3 Li :dxy -0.9544 0.0244 -0.0716 4 Li :fxyz -0.0072 0.8706 0.2570 5 Li :fxyz -0.0033 -0.2707 -0.1642 6 Li :g500 -1.0925 -0.0215 -0.1008 7 Li :g500 -1.0925 -0.0215 -0.1008 8 Li :g500 -1.1000 0.3853 -0.0798 9 H :dxy -0.0027 0.1636 -0.0795 10 H :dxy 0.0197 -1.5617 -0.1085 11 H :fxyz 0.0087 -0.0008 1.0240 Total CPU time used in SIRIUS : 1.37 seconds Total wall time used in SIRIUS : 0.42 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare106 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 -2.4191 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 : -7.9616159749154569 Iter. 1: Coupled cluster CC2 energy : -7.9616135770820682 Iter. 2: Coupled cluster CC2 energy : -7.9616731302258037 Iter. 3: Coupled cluster CC2 energy : -7.9616752313794672 Iter. 4: Coupled cluster CC2 energy : -7.9616741505048738 Iter. 5: Coupled cluster CC2 energy : -7.9616743658787046 Iter. 6: Coupled cluster CC2 energy : -7.9616744154520909 Iter. 7: Coupled cluster CC2 energy : -7.9616744070600323 CC2 energy converged to within 0.10D-07 is -7.961674407060 Final 2-norm of the CC vector function: 1.63897417D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9313447491 Total MP2 energy: -7.9616159749 Total CC2 energy: -7.9616744071 +--------------------------------------------+ ! 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 0.1572876230 4.2800139403 2 0.2426503070 6.6028507313 3 0.2598432616 7.0706948247 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.804386784082806 @@ 1 2 -7.719024100101755 @@ 1 3 -7.701831145498201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3484 % Double Excitation Contribution : 3.6516 % ||T1||/||T2|| : 5.1366 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 | | 0.822456 | | 1 1 | 3 1 | 3 | | -0.485403 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063179 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.086353 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060599 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.061951 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.045743 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.039441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.196314 Printed all double excitations greater than 0.038219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7505 % Double Excitation Contribution : 4.2495 % ||T1||/||T2|| : 4.7468 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 | | 0.198082 | | 1 1 | 2 1 | 2 | | 0.897841 | | 1 1 | 6 1 | 6 | | -0.214492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081165 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.059057 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.044723 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.077849 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.084997 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.062085 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.044341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.195704 Printed all double excitations greater than 0.041229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0385 % Double Excitation Contribution : 3.9615 % ||T1||/||T2|| : 4.9237 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 | | 0.490729 | | 1 1 | 2 1 | 2 | | -0.278960 | | 1 1 | 3 1 | 3 | | 0.754492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050170 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.048696 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.040595 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.041661 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.062143 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.051348 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.062607 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.070255 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.046170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.195998 Printed all double excitations greater than 0.039807 -------------------------- 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 0.1390067659 3.7825665152 2 0.2263110195 6.1582361013 3 0.2552756817 6.9464046536 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.822667641142858 @@ 1 2 -7.735363387604835 @@ 1 3 -7.706398725381933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5072 % Double Excitation Contribution (+/-): 0.0000 % / 0.4928 % ||T1||/||T2|| : 14.2098 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 | | 0.779881 | | 1 1 | 3 1 | 3 | | -0.516160 | | 1 1 | 7 1 | 7 | | -0.208186 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.017185 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025986 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023671 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021679 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.018278 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.014599 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.017333 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.014057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2632 % Double Excitation Contribution (+/-): 0.0000 % / 0.7368 % ||T1||/||T2|| : 11.6067 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 | | 0.850503 | | 1 1 | 4 1 | 4 | | -0.284630 | | 1 1 | 6 1 | 6 | | -0.221420 | | 1 1 | 7 1 | 7 | | -0.281146 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035186 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025838 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027103 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.030975 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.028098 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.021279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8813 % Double Excitation Contribution (+/-): 0.0000 % / 1.1187 % ||T1||/||T2|| : 9.4015 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 | | 0.590108 | | 1 1 | 3 1 | 3 | | 0.721924 | | 1 1 | 6 1 | 6 | | -0.242321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.052688 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.030729 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034683 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.022784 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024998 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.028202 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.024702 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021154 ******************************************************************************* -------------------------- 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 0.1940099431 5.2792791026 2 0.2728096628 7.4235285509 3 0.3200133458 8.7080061039 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.767664463948820 @@ 2 2 -7.688864744250848 @@ 2 3 -7.641661061295972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6634 % Double Excitation Contribution : 4.3366 % ||T1||/||T2|| : 4.6968 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 | | 0.748290 | | 2 1 | 2 1 | 2 | | -0.574961 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063982 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.044191 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.052576 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065193 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060635 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047973 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048132 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.046964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.195615 Printed all double excitations greater than 0.041649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6122 % Double Excitation Contribution : 4.3878 % ||T1||/||T2|| : 4.6680 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 | | 0.617751 | | 2 1 | 2 1 | 2 | | 0.705088 | | 2 1 | 4 1 | 4 | | -0.262253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057122 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.052285 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.058145 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060205 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046332 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.053122 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.052047 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055098 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.056354 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195563 Printed all double excitations greater than 0.041894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9229 % Double Excitation Contribution : 4.0771 % ||T1||/||T2|| : 4.8505 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 | | 0.948338 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060665 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.056835 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.052146 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.074083 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.085748 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.062463 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.050704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195880 Printed all double excitations greater than 0.040384 ******************************************************************************* -------------------------- 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 0.1722158559 4.6862318222 2 0.2645512306 7.1988051784 3 0.3102036651 8.4410711148 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.789458551151114 @@ 2 2 -7.697123176483480 @@ 2 3 -7.651470741944249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4744 % Double Excitation Contribution (+/-): 0.0000 % / 0.5256 % ||T1||/||T2|| : 13.7566 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 | | 0.640484 | | 2 1 | 2 1 | 2 | | -0.628509 | | 2 1 | 3 1 | 3 | | -0.311294 | | 2 1 | 4 1 | 4 | | 0.261358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019099 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015380 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.016663 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021148 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.022753 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018235 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.015462 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9521 % Double Excitation Contribution (+/-): 0.0000 % / 1.0479 % ||T1||/||T2|| : 9.7172 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 | | 0.753793 | | 2 1 | 2 1 | 2 | | 0.535822 | | 2 1 | 3 1 | 3 | | 0.202529 | | 2 1 | 4 1 | 4 | | -0.275623 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032917 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.025384 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029281 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035005 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037264 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028789 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.020520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1580 % Double Excitation Contribution (+/-): 0.0000 % / 0.8420 % ||T1||/||T2|| : 10.8517 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 | | -0.404040 | | 2 1 | 3 1 | 3 | | 0.885065 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019692 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020154 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030886 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.019992 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.026345 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.029846 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029665 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.027069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018353 ******************************************************************************* -------------------------- 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 0.1940099431 5.2792791026 2 0.2728096628 7.4235285509 3 0.3200133458 8.7080061039 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.767664463948818 @@ 3 2 -7.688864744250846 @@ 3 3 -7.641661061295978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6634 % Double Excitation Contribution : 4.3366 % ||T1||/||T2|| : 4.6968 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 | | 0.748290 | | 3 1 | 2 1 | 2 | | -0.574961 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063982 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.044191 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.052576 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065193 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060635 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047973 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048132 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.046964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.195615 Printed all double excitations greater than 0.041649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6122 % Double Excitation Contribution : 4.3878 % ||T1||/||T2|| : 4.6680 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 | | 0.617751 | | 3 1 | 2 1 | 2 | | 0.705088 | | 3 1 | 4 1 | 4 | | -0.262253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057122 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.052285 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.058145 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060205 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046332 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.053122 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.052047 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055098 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.056354 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195563 Printed all double excitations greater than 0.041894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9229 % Double Excitation Contribution : 4.0771 % ||T1||/||T2|| : 4.8505 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 | | 0.948338 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060665 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.056835 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.052146 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.074083 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.085748 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.062463 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.050704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195880 Printed all double excitations greater than 0.040384 ******************************************************************************* -------------------------- 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 0.1722158559 4.6862318222 2 0.2645512306 7.1988051784 3 0.3102036651 8.4410711148 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.789458551151115 @@ 3 2 -7.697123176483480 @@ 3 3 -7.651470741944252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4744 % Double Excitation Contribution (+/-): 0.0000 % / 0.5256 % ||T1||/||T2|| : 13.7566 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 | | 0.640484 | | 3 1 | 2 1 | 2 | | -0.628509 | | 3 1 | 3 1 | 3 | | -0.311294 | | 3 1 | 4 1 | 4 | | 0.261358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019099 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015380 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.016663 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021148 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.022753 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018235 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.015462 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9521 % Double Excitation Contribution (+/-): 0.0000 % / 1.0479 % ||T1||/||T2|| : 9.7172 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 | | 0.753793 | | 3 1 | 2 1 | 2 | | 0.535822 | | 3 1 | 3 1 | 3 | | 0.202529 | | 3 1 | 4 1 | 4 | | -0.275623 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032917 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.025384 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029281 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035005 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037264 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028789 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.020520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1580 % Double Excitation Contribution (+/-): 0.0000 % / 0.8420 % ||T1||/||T2|| : 10.8517 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 | | -0.404040 | | 3 1 | 3 1 | 3 | | 0.885065 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019692 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020154 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030886 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.019992 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.026345 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.029846 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029665 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.027069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018353 ******************************************************************************* -------------------------- 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. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3169894955 8.6257229525 2 0.5768258250 15.6962291468 3 0.5994316012 16.3113636087 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.644684911561932 @@ 4 2 -7.384848582043152 @@ 4 3 -7.362242805830153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6418 % Double Excitation Contribution : 4.3582 % ||T1||/||T2|| : 4.6846 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 | | 0.966976 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.076041 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.055057 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.063585 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.082808 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.076322 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.062125 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.043805 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.044716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195593 Printed all double excitations greater than 0.041752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2024 % Double Excitation Contribution : 4.7976 % ||T1||/||T2|| : 4.4546 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 | | 0.791651 | | 4 1 | 3 1 | 3 | | 0.544985 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.044438 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.057139 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.051260 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.059073 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.056374 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.043812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195143 Printed all double excitations greater than 0.043807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7768 % Double Excitation Contribution : 4.2232 % ||T1||/||T2|| : 4.7622 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 | | -0.561897 | | 4 1 | 3 1 | 3 | | 0.797258 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.046062 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.042847 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.042516 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.045838 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.054961 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.058945 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.046333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195731 Printed all double excitations greater than 0.041101 ******************************************************************************* -------------------------- 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 0.3178256628 8.6484762225 2 0.5762985445 15.6818811144 3 0.5984609479 16.2849507891 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.643848744248895 @@ 4 2 -7.385375862546075 @@ 4 3 -7.363213459117650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1182 % Double Excitation Contribution (+/-): 0.0000 % / 0.8818 % ||T1||/||T2|| : 10.6018 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 | | 0.983335 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.033890 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.025681 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.029201 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.036173 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.038075 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.030017 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.022120 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.022195 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.020167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2259 % Double Excitation Contribution (+/-): 0.0000 % / 0.7741 % ||T1||/||T2|| : 11.3221 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 | | -0.740485 | | 4 1 | 3 1 | 3 | | -0.642262 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.024123 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.020665 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.025924 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.024677 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019733 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.018616 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.018911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2071 % Double Excitation Contribution (+/-): 0.0000 % / 0.7929 % ||T1||/||T2|| : 11.1859 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 | | -0.652767 | | 4 1 | 3 1 | 3 | | 0.748122 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.023228 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.020016 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024839 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.024050 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019076 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.021806 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.019181 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.022538 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.023741 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.020242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017809 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 : -7.9616744070600323 Iter. 1: Coupled cluster CCSD energy : -7.9665533411209104 Iter. 2: Coupled cluster CCSD energy : -7.9692156514219192 Iter. 3: Coupled cluster CCSD energy : -7.9692803953222224 Iter. 4: Coupled cluster CCSD energy : -7.9693115419427309 Iter. 5: Coupled cluster CCSD energy : -7.9693186245968963 Iter. 6: Coupled cluster CCSD energy : -7.9693182449226105 Iter. 7: Coupled cluster CCSD energy : -7.9693185465436711 Iter. 8: Coupled cluster CCSD energy : -7.9693195627596589 Iter. 9: Coupled cluster CCSD energy : -7.9693195066583495 Iter. 10: Coupled cluster CCSD energy : -7.9693194819929074 Iter. 11: Coupled cluster CCSD energy : -7.9693194794873445 CCSD energy converged to within 0.10D-07 is -7.969319479487 Final 2-norm of the CC vector function: 1.21732831D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9313447491 Total RSTAR energy: -7.9616744071 Total CCSD energy: -7.9693194795 +--------------------------------------------+ ! 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 0.1483181246 4.0359414750 2 0.2351989937 6.4000901834 3 0.2539231642 6.9096007800 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.821001354841711 @@ 1 2 -7.734120485784985 @@ 1 3 -7.715396315318898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5206 % Double Excitation Contribution : 8.4794 % ||T1||/||T2|| : 3.2853 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 | | 0.796324 | | 1 1 | 3 1 | 3 | | -0.479859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076781 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117660 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085188 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101440 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066945 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070144 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.061564 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.064006 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.191333 Printed all double excitations greater than 0.058239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4684 % Double Excitation Contribution : 8.5316 % ||T1||/||T2|| : 3.2743 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 | | 0.883817 | | 1 1 | 6 1 | 6 | | -0.213407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097261 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.062548 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.070340 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101052 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.122619 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.090488 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061791 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.080415 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4123 % Double Excitation Contribution : 7.5877 % ||T1||/||T2|| : 3.4899 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 | | 0.504828 | | 1 1 | 2 1 | 2 | | -0.233870 | | 1 1 | 3 1 | 3 | | 0.735081 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070405 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.066581 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.077979 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.105006 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065264 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.062915 | | 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | 0.060350 | | 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.057484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.192263 Printed all double excitations greater than 0.055091 -------------------------- 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 0.1356972944 3.6925112143 2 0.2214606499 6.0262508320 3 0.2500476790 6.8041434634 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.833622185083119 @@ 1 2 -7.747858829580902 @@ 1 3 -7.719271800511284 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 : 98.7940 % Double Excitation Contribution (+/-): 0.0000 % / 1.2060 % ||T1||/||T2|| : 9.0507 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 | | 0.785788 | | 1 1 | 3 1 | 3 | | -0.515511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023267 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035016 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037553 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033369 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028005 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.027353 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3344 % Double Excitation Contribution (+/-): 0.0000 % / 1.6656 % ||T1||/||T2|| : 7.6837 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 | | 0.860357 | | 1 1 | 4 1 | 4 | | -0.278309 | | 1 1 | 6 1 | 6 | | -0.223293 | | 1 1 | 7 1 | 7 | | -0.273550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044495 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039756 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034774 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046294 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038679 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029988 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.037169 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026916 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8597 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 | | 0.585189 | | 1 1 | 3 1 | 3 | | 0.722220 | | 1 1 | 6 1 | 6 | | -0.237716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062262 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034372 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.048419 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030534 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029553 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034763 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.035095 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 ******************************************************************************* -------------------------- 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 0.1852177609 5.0400316538 2 0.2663561093 7.2479184262 3 0.3113334194 8.4718132925 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.784101718607542 @@ 2 2 -7.702963370211042 @@ 2 3 -7.657986060095299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0492 % Double Excitation Contribution : 8.9508 % ||T1||/||T2|| : 3.1894 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 | | 0.718497 | | 2 1 | 2 1 | 2 | | -0.569771 | | 2 1 | 3 1 | 3 | | -0.199826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190839 Printed all double excitations greater than 0.059836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6972 % Double Excitation Contribution : 8.3028 % ||T1||/||T2|| : 3.3233 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 | | 0.621767 | | 2 1 | 2 1 | 2 | | 0.674215 | | 2 1 | 4 1 | 4 | | -0.258736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4173 % Double Excitation Contribution : 8.5827 % ||T1||/||T2|| : 3.2636 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 | | 0.920875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191225 Printed all double excitations greater than 0.058593 ******************************************************************************* -------------------------- 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 0.1668495161 4.5402062880 2 0.2592313145 7.0540428984 3 0.3026793733 8.2363247182 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.802469963379852 @@ 2 2 -7.710088164975690 @@ 2 3 -7.666640106226891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4599 % Double Excitation Contribution (+/-): 0.0000 % / 1.5401 % ||T1||/||T2|| : 7.9957 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 | | 0.644471 | | 2 1 | 2 1 | 2 | | -0.625588 | | 2 1 | 3 1 | 3 | | -0.303220 | | 2 1 | 4 1 | 4 | | 0.253805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9687 % Double Excitation Contribution (+/-): 0.0000 % / 2.0313 % ||T1||/||T2|| : 6.9448 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 | | 0.741288 | | 2 1 | 2 1 | 2 | | 0.546162 | | 2 1 | 4 1 | 4 | | -0.280443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.028505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9897 % Double Excitation Contribution (+/-): 0.0000 % / 2.0103 % ||T1||/||T2|| : 6.9818 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 | | -0.379715 | | 2 1 | 3 1 | 3 | | 0.888826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028357 ******************************************************************************* -------------------------- 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 0.1852177609 5.0400316538 2 0.2663561093 7.2479184262 3 0.3113334194 8.4718132925 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.784101718607539 @@ 3 2 -7.702963370211036 @@ 3 3 -7.657986060095278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0492 % Double Excitation Contribution : 8.9508 % ||T1||/||T2|| : 3.1894 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 | | 0.718497 | | 3 1 | 2 1 | 2 | | -0.569771 | | 3 1 | 3 1 | 3 | | -0.199826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190839 Printed all double excitations greater than 0.059836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6972 % Double Excitation Contribution : 8.3028 % ||T1||/||T2|| : 3.3233 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 | | 0.621767 | | 3 1 | 2 1 | 2 | | 0.674215 | | 3 1 | 4 1 | 4 | | -0.258736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4173 % Double Excitation Contribution : 8.5827 % ||T1||/||T2|| : 3.2636 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 | | 0.920875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191225 Printed all double excitations greater than 0.058593 ******************************************************************************* -------------------------- 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 0.1668495161 4.5402062880 2 0.2592313145 7.0540428984 3 0.3026793733 8.2363247182 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.802469963379851 @@ 3 2 -7.710088164975688 @@ 3 3 -7.666640106226874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4599 % Double Excitation Contribution (+/-): 0.0000 % / 1.5401 % ||T1||/||T2|| : 7.9957 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 | | 0.644471 | | 3 1 | 2 1 | 2 | | -0.625588 | | 3 1 | 3 1 | 3 | | -0.303220 | | 3 1 | 4 1 | 4 | | 0.253805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9687 % Double Excitation Contribution (+/-): 0.0000 % / 2.0313 % ||T1||/||T2|| : 6.9448 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 | | 0.741288 | | 3 1 | 2 1 | 2 | | 0.546162 | | 3 1 | 4 1 | 4 | | -0.280443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.028505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9897 % Double Excitation Contribution (+/-): 0.0000 % / 2.0103 % ||T1||/||T2|| : 6.9818 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 | | -0.379715 | | 3 1 | 3 1 | 3 | | 0.888826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028357 ******************************************************************************* -------------------------- 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 0.3094692636 8.4210870339 2 0.5561951339 15.1348394855 3 0.5864464239 15.9580189603 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.659850215855575 @@ 4 2 -7.413124345542608 @@ 4 3 -7.382873055549582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4631 % Double Excitation Contribution : 8.5369 % ||T1||/||T2|| : 3.2732 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 | | 0.944926 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092606 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.065012 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086939 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099489 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118096 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089073 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073927 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.081221 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.191273 Printed all double excitations greater than 0.058436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.3051 % Double Excitation Contribution : 31.6949 % ||T1||/||T2|| : 1.4680 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 | | 0.527762 | | 4 1 | 3 1 | 3 | | 0.611923 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133972 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133971 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.187635 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.141461 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.117320 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.141461 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.117320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8897 Printed all single excitations greater than 0.165294 Printed all double excitations greater than 0.112596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5205 % Double Excitation Contribution : 15.4795 % ||T1||/||T2|| : 2.3367 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 | | -0.787442 | | 4 1 | 3 1 | 3 | | 0.470236 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.080735 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.081831 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.081831 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.084370 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.079376 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.088198 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.098539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.183870 Printed all double excitations greater than 0.078688 ******************************************************************************* -------------------------- 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 0.3093353437 8.4174428869 2 0.5678998904 15.4533421100 3 0.5891346537 16.0311694123 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.659984135797600 @@ 4 2 -7.401419589104723 @@ 4 3 -7.380184825820463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8771 % Double Excitation Contribution (+/-): 0.0000 % / 2.1229 % ||T1||/||T2|| : 6.7901 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 | | 0.976831 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047185 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033138 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044473 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050326 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060722 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.045684 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038174 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.041690 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029902 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9859 % Double Excitation Contribution (+/-): 0.0000 % / 2.0141 % ||T1||/||T2|| : 6.9750 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 | | -0.743697 | | 4 1 | 3 1 | 3 | | -0.628398 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.035514 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033268 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.037747 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043056 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031754 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029849 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029699 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.028896 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.029920 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8638 % Double Excitation Contribution (+/-): 0.0000 % / 2.1362 % ||T1||/||T2|| : 6.7685 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 | | -0.637947 | | 4 1 | 3 1 | 3 | | 0.751689 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031050 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033654 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038573 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034974 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032798 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.036260 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.044771 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033946 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | -0.030667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029232 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 : -7.9693194794873445 Iter. 1: Coupled cluster CC3 energy : -7.9693194867370503 CC3 energy converged to within 0.10D-07 is -7.969319486737 Final 2-norm of the CC vector function: 3.49813494D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9313447491 Total RSTAR energy: -7.9693194795 Total CC3 energy: -7.9693194867 +--------------------------------------------+ ! 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= 0.253923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1483181339 4.0359417269 2 0.2351989898 6.4000900760 3 0.2539231694 6.9096009218 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.821001352834590 @@ 1 2 -7.734120496982881 @@ 1 3 -7.715396317357284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5206 % Double Excitation Contribution : 8.4794 % ||T1||/||T2|| : 3.2853 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 | | 0.796324 | | 1 1 | 3 1 | 3 | | -0.479859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076781 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117660 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085188 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101440 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066945 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070144 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.061564 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.064006 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.191333 Printed all double excitations greater than 0.058239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4684 % Double Excitation Contribution : 8.5316 % ||T1||/||T2|| : 3.2743 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 | | 0.883817 | | 1 1 | 6 1 | 6 | | -0.213407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097261 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.062548 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.070340 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101052 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.122619 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.090488 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061791 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.080415 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4123 % Double Excitation Contribution : 7.5877 % ||T1||/||T2|| : 3.4899 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 | | 0.504828 | | 1 1 | 2 1 | 2 | | -0.233870 | | 1 1 | 3 1 | 3 | | 0.735081 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070405 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.066581 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.077979 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.105006 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065264 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.062915 | | 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | 0.060350 | | 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.057484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.192263 Printed all double excitations greater than 0.055091 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= 0.253923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148318 4.035942 2 0.235199 6.400090 3 0.253923 6.909601 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 -7.715396317357334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5206 % Double Excitation Contribution : 8.4794 % ||T1||/||T2|| : 3.2853 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 | | 0.796324 | | 1 1 | 3 1 | 3 | | -0.479859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076781 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117660 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085188 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101440 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066945 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070144 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.061564 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.064006 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.191333 Printed all double excitations greater than 0.058239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4684 % Double Excitation Contribution : 8.5316 % ||T1||/||T2|| : 3.2743 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 | | 0.883817 | | 1 1 | 6 1 | 6 | | -0.213407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097261 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.062548 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.070340 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101052 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.122619 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.090488 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061791 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.080415 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4123 % Double Excitation Contribution : 7.5877 % ||T1||/||T2|| : 3.4899 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 | | 0.504828 | | 1 1 | 2 1 | 2 | | -0.233870 | | 1 1 | 3 1 | 3 | | 0.735081 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070405 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.066581 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.077979 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.105006 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065264 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.062915 | | 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | 0.060350 | | 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.057484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.192263 Printed all double excitations greater than 0.055091 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= 0.235199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148318 4.035942 2 0.235199 6.400090 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 -7.734120496982690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5206 % Double Excitation Contribution : 8.4794 % ||T1||/||T2|| : 3.2853 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 | | 0.796324 | | 1 1 | 3 1 | 3 | | -0.479859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076781 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117660 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085188 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101440 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066945 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070144 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.061564 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.064006 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.191333 Printed all double excitations greater than 0.058239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4684 % Double Excitation Contribution : 8.5316 % ||T1||/||T2|| : 3.2743 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 | | 0.883817 | | 1 1 | 6 1 | 6 | | -0.213407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097261 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.062548 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.070340 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101052 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.122619 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.090488 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061791 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.080415 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058418 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148318 4.035942 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 -7.821001352834624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5206 % Double Excitation Contribution : 8.4794 % ||T1||/||T2|| : 3.2853 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 | | 0.796324 | | 1 1 | 3 1 | 3 | | -0.479859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076781 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117660 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085188 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101440 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066945 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070144 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.061564 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.064006 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.191333 Printed all double excitations greater than 0.058239 -------------------------- 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= 0.250048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1356972872 3.6925110183 2 0.2214606587 6.0262510709 3 0.2500476799 6.8041434874 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.833622199535156 @@ 1 2 -7.747858828049944 @@ 1 3 -7.719271806878894 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 : 98.7940 % Double Excitation Contribution (+/-): 0.0000 % / 1.2060 % ||T1||/||T2|| : 9.0507 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 | | 0.785788 | | 1 1 | 3 1 | 3 | | -0.515511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023267 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035016 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037553 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033369 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028005 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.027353 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3344 % Double Excitation Contribution (+/-): 0.0000 % / 1.6656 % ||T1||/||T2|| : 7.6837 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 | | 0.860357 | | 1 1 | 4 1 | 4 | | -0.278309 | | 1 1 | 6 1 | 6 | | -0.223293 | | 1 1 | 7 1 | 7 | | -0.273550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044495 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039756 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034774 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046294 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038679 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029988 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.037169 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026916 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8597 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 | | 0.585189 | | 1 1 | 3 1 | 3 | | 0.722220 | | 1 1 | 6 1 | 6 | | -0.237716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062262 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034372 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.048419 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030534 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029553 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034763 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.035095 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 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= 0.250048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135697 3.692511 2 0.221461 6.026251 3 0.250048 6.804143 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 -7.719271806878853 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 : 98.7940 % Double Excitation Contribution (+/-): 0.0000 % / 1.2060 % ||T1||/||T2|| : 9.0507 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 | | 0.785788 | | 1 1 | 3 1 | 3 | | -0.515511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023267 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035016 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037553 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033369 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028005 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.027353 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3344 % Double Excitation Contribution (+/-): 0.0000 % / 1.6656 % ||T1||/||T2|| : 7.6837 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 | | 0.860357 | | 1 1 | 4 1 | 4 | | -0.278309 | | 1 1 | 6 1 | 6 | | -0.223293 | | 1 1 | 7 1 | 7 | | -0.273550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044495 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039756 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034774 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046294 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038679 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029988 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.037169 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026916 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8597 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 | | 0.585189 | | 1 1 | 3 1 | 3 | | 0.722220 | | 1 1 | 6 1 | 6 | | -0.237716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062262 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034372 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.048419 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030534 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029553 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034763 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.035095 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 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= 0.221461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135697 3.692511 2 0.221461 6.026251 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 -7.747858828049953 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 : 98.7940 % Double Excitation Contribution (+/-): 0.0000 % / 1.2060 % ||T1||/||T2|| : 9.0507 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 | | 0.785788 | | 1 1 | 3 1 | 3 | | -0.515511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023267 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035016 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037553 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033369 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028005 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.027353 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3344 % Double Excitation Contribution (+/-): 0.0000 % / 1.6656 % ||T1||/||T2|| : 7.6837 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 | | 0.860357 | | 1 1 | 4 1 | 4 | | -0.278309 | | 1 1 | 6 1 | 6 | | -0.223293 | | 1 1 | 7 1 | 7 | | -0.273550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044495 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039756 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034774 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046294 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038679 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029988 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.037169 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026916 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025811 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135697 3.692511 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 -7.833622199535156 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 : 98.7940 % Double Excitation Contribution (+/-): 0.0000 % / 1.2060 % ||T1||/||T2|| : 9.0507 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 | | 0.785788 | | 1 1 | 3 1 | 3 | | -0.515511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023267 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035016 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037553 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033369 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028005 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.027353 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021964 ******************************************************************************* -------------------------- 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= 0.311333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1852177618 5.0400316786 2 0.2663561100 7.2479184446 3 0.3113334193 8.4718132891 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.784101724947554 @@ 2 2 -7.702963376784968 @@ 2 3 -7.657986067469661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0492 % Double Excitation Contribution : 8.9508 % ||T1||/||T2|| : 3.1894 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 | | 0.718497 | | 2 1 | 2 1 | 2 | | -0.569771 | | 2 1 | 3 1 | 3 | | -0.199826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190839 Printed all double excitations greater than 0.059836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6972 % Double Excitation Contribution : 8.3028 % ||T1||/||T2|| : 3.3233 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 | | 0.621767 | | 2 1 | 2 1 | 2 | | 0.674215 | | 2 1 | 4 1 | 4 | | -0.258736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4173 % Double Excitation Contribution : 8.5827 % ||T1||/||T2|| : 3.2636 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 | | 0.920875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191225 Printed all double excitations greater than 0.058593 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= 0.311333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185218 5.040032 2 0.266356 7.247918 3 0.311333 8.471813 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 -7.657986067469661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0492 % Double Excitation Contribution : 8.9508 % ||T1||/||T2|| : 3.1894 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 | | 0.718497 | | 2 1 | 2 1 | 2 | | -0.569771 | | 2 1 | 3 1 | 3 | | -0.199826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190839 Printed all double excitations greater than 0.059836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6972 % Double Excitation Contribution : 8.3028 % ||T1||/||T2|| : 3.3233 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 | | 0.621767 | | 2 1 | 2 1 | 2 | | 0.674215 | | 2 1 | 4 1 | 4 | | -0.258736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4173 % Double Excitation Contribution : 8.5827 % ||T1||/||T2|| : 3.2636 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 | | 0.920875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191225 Printed all double excitations greater than 0.058593 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= 0.266356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185218 5.040032 2 0.266356 7.247918 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 -7.702963376784968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0492 % Double Excitation Contribution : 8.9508 % ||T1||/||T2|| : 3.1894 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 | | 0.718497 | | 2 1 | 2 1 | 2 | | -0.569771 | | 2 1 | 3 1 | 3 | | -0.199826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190839 Printed all double excitations greater than 0.059836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6972 % Double Excitation Contribution : 8.3028 % ||T1||/||T2|| : 3.3233 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 | | 0.621767 | | 2 1 | 2 1 | 2 | | 0.674215 | | 2 1 | 4 1 | 4 | | -0.258736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185218 5.040032 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 -7.784101724947553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0492 % Double Excitation Contribution : 8.9508 % ||T1||/||T2|| : 3.1894 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 | | 0.718497 | | 2 1 | 2 1 | 2 | | -0.569771 | | 2 1 | 3 1 | 3 | | -0.199826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190839 Printed all double excitations greater than 0.059836 ******************************************************************************* -------------------------- 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= 0.302679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1668495181 4.5402063421 2 0.2592313159 7.0540429350 3 0.3026793760 8.2363247918 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.802469968641571 @@ 2 2 -7.710088170880354 @@ 2 3 -7.666640110772351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4599 % Double Excitation Contribution (+/-): 0.0000 % / 1.5401 % ||T1||/||T2|| : 7.9957 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 | | 0.644471 | | 2 1 | 2 1 | 2 | | -0.625588 | | 2 1 | 3 1 | 3 | | -0.303220 | | 2 1 | 4 1 | 4 | | 0.253805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9687 % Double Excitation Contribution (+/-): 0.0000 % / 2.0313 % ||T1||/||T2|| : 6.9448 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 | | 0.741288 | | 2 1 | 2 1 | 2 | | 0.546162 | | 2 1 | 4 1 | 4 | | -0.280443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.028505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9897 % Double Excitation Contribution (+/-): 0.0000 % / 2.0103 % ||T1||/||T2|| : 6.9818 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 | | -0.379715 | | 2 1 | 3 1 | 3 | | 0.888826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028357 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= 0.302679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166850 4.540206 2 0.259231 7.054043 3 0.302679 8.236325 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 -7.666640110772351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4599 % Double Excitation Contribution (+/-): 0.0000 % / 1.5401 % ||T1||/||T2|| : 7.9957 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 | | 0.644471 | | 2 1 | 2 1 | 2 | | -0.625588 | | 2 1 | 3 1 | 3 | | -0.303220 | | 2 1 | 4 1 | 4 | | 0.253805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9687 % Double Excitation Contribution (+/-): 0.0000 % / 2.0313 % ||T1||/||T2|| : 6.9448 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 | | 0.741288 | | 2 1 | 2 1 | 2 | | 0.546162 | | 2 1 | 4 1 | 4 | | -0.280443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.028505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9897 % Double Excitation Contribution (+/-): 0.0000 % / 2.0103 % ||T1||/||T2|| : 6.9818 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 | | -0.379715 | | 2 1 | 3 1 | 3 | | 0.888826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028357 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= 0.259231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166850 4.540206 2 0.259231 7.054043 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 -7.710088170880355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4599 % Double Excitation Contribution (+/-): 0.0000 % / 1.5401 % ||T1||/||T2|| : 7.9957 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 | | 0.644471 | | 2 1 | 2 1 | 2 | | -0.625588 | | 2 1 | 3 1 | 3 | | -0.303220 | | 2 1 | 4 1 | 4 | | 0.253805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9687 % Double Excitation Contribution (+/-): 0.0000 % / 2.0313 % ||T1||/||T2|| : 6.9448 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 | | 0.741288 | | 2 1 | 2 1 | 2 | | 0.546162 | | 2 1 | 4 1 | 4 | | -0.280443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.028505 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166850 4.540206 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 -7.802469968641571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4599 % Double Excitation Contribution (+/-): 0.0000 % / 1.5401 % ||T1||/||T2|| : 7.9957 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 | | 0.644471 | | 2 1 | 2 1 | 2 | | -0.625588 | | 2 1 | 3 1 | 3 | | -0.303220 | | 2 1 | 4 1 | 4 | | 0.253805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024820 ******************************************************************************* -------------------------- 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= 0.311333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1852177618 5.0400316786 2 0.2663561100 7.2479184446 3 0.3113334193 8.4718132891 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.784101724947555 @@ 3 2 -7.702963376784972 @@ 3 3 -7.657986067469671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0492 % Double Excitation Contribution : 8.9508 % ||T1||/||T2|| : 3.1894 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 | | 0.718497 | | 3 1 | 2 1 | 2 | | -0.569771 | | 3 1 | 3 1 | 3 | | -0.199826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190839 Printed all double excitations greater than 0.059836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6972 % Double Excitation Contribution : 8.3028 % ||T1||/||T2|| : 3.3233 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 | | 0.621767 | | 3 1 | 2 1 | 2 | | 0.674215 | | 3 1 | 4 1 | 4 | | -0.258736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4173 % Double Excitation Contribution : 8.5827 % ||T1||/||T2|| : 3.2636 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 | | 0.920875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191225 Printed all double excitations greater than 0.058593 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= 0.311333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185218 5.040032 2 0.266356 7.247918 3 0.311333 8.471813 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 -7.657986067469670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0492 % Double Excitation Contribution : 8.9508 % ||T1||/||T2|| : 3.1894 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 | | 0.718497 | | 3 1 | 2 1 | 2 | | -0.569771 | | 3 1 | 3 1 | 3 | | -0.199826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190839 Printed all double excitations greater than 0.059836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6972 % Double Excitation Contribution : 8.3028 % ||T1||/||T2|| : 3.3233 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 | | 0.621767 | | 3 1 | 2 1 | 2 | | 0.674215 | | 3 1 | 4 1 | 4 | | -0.258736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4173 % Double Excitation Contribution : 8.5827 % ||T1||/||T2|| : 3.2636 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 | | 0.920875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191225 Printed all double excitations greater than 0.058593 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= 0.266356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185218 5.040032 2 0.266356 7.247918 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 -7.702963376784973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0492 % Double Excitation Contribution : 8.9508 % ||T1||/||T2|| : 3.1894 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 | | 0.718497 | | 3 1 | 2 1 | 2 | | -0.569771 | | 3 1 | 3 1 | 3 | | -0.199826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190839 Printed all double excitations greater than 0.059836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6972 % Double Excitation Contribution : 8.3028 % ||T1||/||T2|| : 3.3233 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 | | 0.621767 | | 3 1 | 2 1 | 2 | | 0.674215 | | 3 1 | 4 1 | 4 | | -0.258736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185218 5.040032 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 -7.784101724947554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0492 % Double Excitation Contribution : 8.9508 % ||T1||/||T2|| : 3.1894 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 | | 0.718497 | | 3 1 | 2 1 | 2 | | -0.569771 | | 3 1 | 3 1 | 3 | | -0.199826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190839 Printed all double excitations greater than 0.059836 ******************************************************************************* -------------------------- 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= 0.302679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1668495181 4.5402063421 2 0.2592313159 7.0540429350 3 0.3026793760 8.2363247918 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.802469968641571 @@ 3 2 -7.710088170880358 @@ 3 3 -7.666640110772360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4599 % Double Excitation Contribution (+/-): 0.0000 % / 1.5401 % ||T1||/||T2|| : 7.9957 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 | | 0.644471 | | 3 1 | 2 1 | 2 | | -0.625588 | | 3 1 | 3 1 | 3 | | -0.303220 | | 3 1 | 4 1 | 4 | | 0.253805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9687 % Double Excitation Contribution (+/-): 0.0000 % / 2.0313 % ||T1||/||T2|| : 6.9448 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 | | 0.741288 | | 3 1 | 2 1 | 2 | | 0.546162 | | 3 1 | 4 1 | 4 | | -0.280443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.028505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9897 % Double Excitation Contribution (+/-): 0.0000 % / 2.0103 % ||T1||/||T2|| : 6.9818 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 | | -0.379715 | | 3 1 | 3 1 | 3 | | 0.888826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028357 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= 0.302679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166850 4.540206 2 0.259231 7.054043 3 0.302679 8.236325 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 -7.666640110772359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4599 % Double Excitation Contribution (+/-): 0.0000 % / 1.5401 % ||T1||/||T2|| : 7.9957 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 | | 0.644471 | | 3 1 | 2 1 | 2 | | -0.625588 | | 3 1 | 3 1 | 3 | | -0.303220 | | 3 1 | 4 1 | 4 | | 0.253805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9687 % Double Excitation Contribution (+/-): 0.0000 % / 2.0313 % ||T1||/||T2|| : 6.9448 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 | | 0.741288 | | 3 1 | 2 1 | 2 | | 0.546162 | | 3 1 | 4 1 | 4 | | -0.280443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.028505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9897 % Double Excitation Contribution (+/-): 0.0000 % / 2.0103 % ||T1||/||T2|| : 6.9818 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 | | -0.379715 | | 3 1 | 3 1 | 3 | | 0.888826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028357 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= 0.259231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166850 4.540206 2 0.259231 7.054043 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 -7.710088170880358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4599 % Double Excitation Contribution (+/-): 0.0000 % / 1.5401 % ||T1||/||T2|| : 7.9957 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 | | 0.644471 | | 3 1 | 2 1 | 2 | | -0.625588 | | 3 1 | 3 1 | 3 | | -0.303220 | | 3 1 | 4 1 | 4 | | 0.253805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9687 % Double Excitation Contribution (+/-): 0.0000 % / 2.0313 % ||T1||/||T2|| : 6.9448 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 | | 0.741288 | | 3 1 | 2 1 | 2 | | 0.546162 | | 3 1 | 4 1 | 4 | | -0.280443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.028505 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166850 4.540206 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 -7.802469968641571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4599 % Double Excitation Contribution (+/-): 0.0000 % / 1.5401 % ||T1||/||T2|| : 7.9957 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 | | 0.644471 | | 3 1 | 2 1 | 2 | | -0.625588 | | 3 1 | 3 1 | 3 | | -0.303220 | | 3 1 | 4 1 | 4 | | 0.253805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024820 ******************************************************************************* -------------------------- 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= 0.586446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3094692641 8.4210870468 2 0.5561951366 15.1348395570 3 0.5864464251 15.9580189917 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.659850222628569 @@ 4 2 -7.413124350165416 @@ 4 3 -7.382873061645991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4631 % Double Excitation Contribution : 8.5369 % ||T1||/||T2|| : 3.2732 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 | | 0.944926 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092606 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.065012 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086939 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099489 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118096 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089073 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073927 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.081221 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.191273 Printed all double excitations greater than 0.058436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.3051 % Double Excitation Contribution : 31.6949 % ||T1||/||T2|| : 1.4680 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 | | 0.527762 | | 4 1 | 3 1 | 3 | | 0.611923 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133972 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133971 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.187635 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.141461 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.117320 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.141461 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.117320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8897 Printed all single excitations greater than 0.165294 Printed all double excitations greater than 0.112596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5205 % Double Excitation Contribution : 15.4795 % ||T1||/||T2|| : 2.3367 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 | | -0.787441 | | 4 1 | 3 1 | 3 | | 0.470236 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.080735 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.081831 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.081831 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.084370 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.079376 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.088198 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.098539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.183870 Printed all double excitations greater than 0.078688 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= 0.586446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309469 8.421087 2 0.556195 15.134840 3 0.586446 15.958019 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 -7.382873061645990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4631 % Double Excitation Contribution : 8.5369 % ||T1||/||T2|| : 3.2732 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 | | 0.944926 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092606 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.065012 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086939 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099489 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118096 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089073 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073927 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.081221 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.191273 Printed all double excitations greater than 0.058436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.3051 % Double Excitation Contribution : 31.6949 % ||T1||/||T2|| : 1.4680 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 | | 0.527762 | | 4 1 | 3 1 | 3 | | 0.611923 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133972 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133971 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.187635 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.141461 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.117320 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.141461 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.117320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8897 Printed all single excitations greater than 0.165294 Printed all double excitations greater than 0.112596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5205 % Double Excitation Contribution : 15.4795 % ||T1||/||T2|| : 2.3367 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 | | -0.787441 | | 4 1 | 3 1 | 3 | | 0.470236 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.080735 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.081831 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.081831 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.084370 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.079376 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.088198 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.098539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.183870 Printed all double excitations greater than 0.078688 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= 0.556195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309469 8.421087 2 0.556195 15.134840 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 -7.413124350165425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4631 % Double Excitation Contribution : 8.5369 % ||T1||/||T2|| : 3.2732 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 | | 0.944926 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092606 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.065012 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086939 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099489 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118096 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089073 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073927 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.081221 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.191273 Printed all double excitations greater than 0.058436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.3051 % Double Excitation Contribution : 31.6949 % ||T1||/||T2|| : 1.4680 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 | | 0.527762 | | 4 1 | 3 1 | 3 | | 0.611923 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133972 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133971 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.187635 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.141461 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.117320 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.141461 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.117320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8897 Printed all single excitations greater than 0.165294 Printed all double excitations greater than 0.112596 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309469 8.421087 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 -7.659850222628569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4631 % Double Excitation Contribution : 8.5369 % ||T1||/||T2|| : 3.2732 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 | | 0.944926 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092606 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.065012 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086939 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099489 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118096 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089073 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073927 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.081221 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.191273 Printed all double excitations greater than 0.058436 ******************************************************************************* -------------------------- 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= 0.589135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3093353454 8.4174429345 2 0.5678998928 15.4533421758 3 0.5891346562 16.0311694819 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.659984141295559 @@ 4 2 -7.401419593935859 @@ 4 3 -7.380184830513307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8771 % Double Excitation Contribution (+/-): 0.0000 % / 2.1229 % ||T1||/||T2|| : 6.7901 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 | | 0.976831 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047185 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033138 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044473 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050326 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060722 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.045684 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038174 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.041690 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029902 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9859 % Double Excitation Contribution (+/-): 0.0000 % / 2.0141 % ||T1||/||T2|| : 6.9750 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 | | -0.743697 | | 4 1 | 3 1 | 3 | | -0.628398 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.035514 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033268 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.037747 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043056 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031754 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029849 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029699 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.028896 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.029920 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8638 % Double Excitation Contribution (+/-): 0.0000 % / 2.1362 % ||T1||/||T2|| : 6.7685 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 | | -0.637947 | | 4 1 | 3 1 | 3 | | 0.751689 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031050 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033654 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038573 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034974 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032798 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.036260 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.044771 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033946 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | -0.030667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029232 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= 0.589135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309335 8.417443 2 0.567900 15.453342 3 0.589135 16.031169 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 -7.380184830513307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8771 % Double Excitation Contribution (+/-): 0.0000 % / 2.1229 % ||T1||/||T2|| : 6.7901 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 | | 0.976831 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047185 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033138 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044473 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050326 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060722 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.045684 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038174 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.041690 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029902 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9859 % Double Excitation Contribution (+/-): 0.0000 % / 2.0141 % ||T1||/||T2|| : 6.9750 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 | | -0.743697 | | 4 1 | 3 1 | 3 | | -0.628398 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.035514 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033268 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.037747 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043056 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031754 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029849 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029699 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.028896 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.029920 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8638 % Double Excitation Contribution (+/-): 0.0000 % / 2.1362 % ||T1||/||T2|| : 6.7685 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 | | -0.637947 | | 4 1 | 3 1 | 3 | | 0.751689 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031050 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033654 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038573 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034974 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032798 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.036260 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.044771 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033946 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | -0.030667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029232 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= 0.567900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309335 8.417443 2 0.567900 15.453342 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 -7.401419593935857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8771 % Double Excitation Contribution (+/-): 0.0000 % / 2.1229 % ||T1||/||T2|| : 6.7901 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 | | 0.976831 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047185 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033138 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044473 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050326 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060722 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.045684 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038174 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.041690 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029902 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9859 % Double Excitation Contribution (+/-): 0.0000 % / 2.0141 % ||T1||/||T2|| : 6.9750 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 | | -0.743697 | | 4 1 | 3 1 | 3 | | -0.628398 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.035514 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033268 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.037747 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043056 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031754 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029849 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029699 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.028896 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.029920 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028383 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309335 8.417443 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 -7.659984141295559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8771 % Double Excitation Contribution (+/-): 0.0000 % / 2.1229 % ||T1||/||T2|| : 6.7901 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 | | 0.976831 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047185 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033138 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044473 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050326 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060722 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.045684 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038174 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.041690 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029902 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029140 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9313447491 Total MP2 energy: -7.9616159749 Total CC2 energy: -7.9616744071 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1572876 | 4.28001 | 34520.643 | 96.35 | | ^1A1 | 2 | 0.2426503 | 6.60285 | 53255.586 | 95.75 | | ^1A1 | 3 | 0.2598433 | 7.07069 | 57029.004 | 96.04 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1390068 | 3.78257 | 30508.458 | 99.51 | | ^3A1 | 2 | 0.2263110 | 6.15824 | 49669.527 | 99.26 | | ^3A1 | 3 | 0.2552757 | 6.94640 | 56026.536 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1940099 | 5.27928 | 42580.260 | 95.66 | | ^1B1 | 2 | 0.2728097 | 7.42353 | 59874.800 | 95.61 | | ^1B1 | 3 | 0.3200133 | 8.70801 | 70234.810 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1722159 | 4.68623 | 37797.011 | 99.47 | | ^3B1 | 2 | 0.2645512 | 7.19881 | 58062.283 | 98.95 | | ^3B1 | 3 | 0.3102037 | 8.44107 | 68081.834 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1940099 | 5.27928 | 42580.260 | 95.66 | | ^1B2 | 2 | 0.2728097 | 7.42353 | 59874.800 | 95.61 | | ^1B2 | 3 | 0.3200133 | 8.70801 | 70234.810 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1722159 | 4.68623 | 37797.011 | 99.47 | | ^3B2 | 2 | 0.2645512 | 7.19881 | 58062.283 | 98.95 | | ^3B2 | 3 | 0.3102037 | 8.44107 | 68081.834 | 99.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3169895 | 8.62572 | 69571.152 | 95.64 | | ^1A2 | 2 | 0.5768258 | 15.69623 | 126598.634 | 95.20 | | ^1A2 | 3 | 0.5994316 | 16.31136 | 131560.028 | 95.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3178257 | 8.64848 | 69754.670 | 99.12 | | ^3A2 | 2 | 0.5762985 | 15.68188 | 126482.909 | 99.23 | | ^3A2 | 3 | 0.5984609 | 16.28495 | 131346.995 | 99.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8043867841 2 ^1A1 -7.7190241001 3 ^1A1 -7.7018311455 1 ^3A1 -7.8226676411 2 ^3A1 -7.7353633876 3 ^3A1 -7.7063987254 1 ^1B1 -7.7676644639 2 ^1B1 -7.6888647443 3 ^1B1 -7.6416610613 1 ^3B1 -7.7894585512 2 ^3B1 -7.6971231765 3 ^3B1 -7.6514707419 1 ^1B2 -7.7676644639 2 ^1B2 -7.6888647443 3 ^1B2 -7.6416610613 1 ^3B2 -7.7894585512 2 ^3B2 -7.6971231765 3 ^3B2 -7.6514707419 1 ^1A2 -7.6446849116 2 ^1A2 -7.3848485820 3 ^1A2 -7.3622428058 1 ^3A2 -7.6438487442 2 ^3A2 -7.3853758625 3 ^3A2 -7.3632134591 Total SCF energy: -7.9313447491 Total RSTAR energy: -7.9616744071 Total CCSD energy: -7.9693194795 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1483181 | 4.03594 | 32552.065 | 91.52 | | ^1A1 | 2 | 0.2351990 | 6.40009 | 51620.212 | 91.47 | | ^1A1 | 3 | 0.2539232 | 6.90960 | 55729.692 | 92.41 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1356973 | 3.69251 | 29782.113 | 98.79 | | ^3A1 | 2 | 0.2214606 | 6.02625 | 48604.994 | 98.33 | | ^3A1 | 3 | 0.2500477 | 6.80414 | 54879.122 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1852178 | 5.04003 | 40650.599 | 91.05 | | ^1B1 | 2 | 0.2663561 | 7.24792 | 58458.408 | 91.70 | | ^1B1 | 3 | 0.3113334 | 8.47181 | 68329.787 | 91.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1668495 | 4.54021 | 36619.236 | 98.46 | | ^3B1 | 2 | 0.2592313 | 7.05404 | 56894.697 | 97.97 | | ^3B1 | 3 | 0.3026794 | 8.23632 | 66430.443 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1852178 | 5.04003 | 40650.599 | 91.05 | | ^1B2 | 2 | 0.2663561 | 7.24792 | 58458.408 | 91.70 | | ^1B2 | 3 | 0.3113334 | 8.47181 | 68329.787 | 91.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1668495 | 4.54021 | 36619.236 | 98.46 | | ^3B2 | 2 | 0.2592313 | 7.05404 | 56894.697 | 97.97 | | ^3B2 | 3 | 0.3026794 | 8.23632 | 66430.443 | 97.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3094693 | 8.42109 | 67920.652 | 91.46 | | ^1A2 | 2 | 0.5561951 | 15.13484 | 122070.721 | 68.31 | | ^1A2 | 3 | 0.5864464 | 15.95802 | 128710.112 | 84.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3093353 | 8.41744 | 67891.260 | 97.88 | | ^3A2 | 2 | 0.5678999 | 15.45334 | 124639.618 | 97.99 | | ^3A2 | 3 | 0.5891347 | 16.03117 | 129300.110 | 97.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8210013548 2 ^1A1 -7.7341204858 3 ^1A1 -7.7153963153 1 ^3A1 -7.8336221851 2 ^3A1 -7.7478588296 3 ^3A1 -7.7192718005 1 ^1B1 -7.7841017186 2 ^1B1 -7.7029633702 3 ^1B1 -7.6579860601 1 ^3B1 -7.8024699634 2 ^3B1 -7.7100881650 3 ^3B1 -7.6666401062 1 ^1B2 -7.7841017186 2 ^1B2 -7.7029633702 3 ^1B2 -7.6579860601 1 ^3B2 -7.8024699634 2 ^3B2 -7.7100881650 3 ^3B2 -7.6666401062 1 ^1A2 -7.6598502159 2 ^1A2 -7.4131243455 3 ^1A2 -7.3828730555 1 ^3A2 -7.6599841358 2 ^3A2 -7.4014195891 3 ^3A2 -7.3801848258 Total SCF energy: -7.9313447491 Total RSTAR energy: -7.9693194795 Total CC3 energy: -7.9693194867 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1483181 | 4.03594 | 32552.067 | 91.52 | | ^1A1 | 2 | 0.2351990 | 6.40009 | 51620.211 | 91.47 | | ^1A1 | 3 | 0.2539232 | 6.90960 | 55729.693 | 92.41 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1356973 | 3.69251 | 29782.112 | 98.79 | | ^3A1 | 2 | 0.2214607 | 6.02625 | 48604.996 | 98.33 | | ^3A1 | 3 | 0.2500477 | 6.80414 | 54879.122 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1852178 | 5.04003 | 40650.600 | 91.05 | | ^1B1 | 2 | 0.2663561 | 7.24792 | 58458.409 | 91.70 | | ^1B1 | 3 | 0.3113334 | 8.47181 | 68329.787 | 91.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1668495 | 4.54021 | 36619.236 | 98.46 | | ^3B1 | 2 | 0.2592313 | 7.05404 | 56894.697 | 97.97 | | ^3B1 | 3 | 0.3026794 | 8.23632 | 66430.444 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1852178 | 5.04003 | 40650.600 | 91.05 | | ^1B2 | 2 | 0.2663561 | 7.24792 | 58458.409 | 91.70 | | ^1B2 | 3 | 0.3113334 | 8.47181 | 68329.787 | 91.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1668495 | 4.54021 | 36619.236 | 98.46 | | ^3B2 | 2 | 0.2592313 | 7.05404 | 56894.697 | 97.97 | | ^3B2 | 3 | 0.3026794 | 8.23632 | 66430.444 | 97.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3094693 | 8.42109 | 67920.652 | 91.46 | | ^1A2 | 2 | 0.5561951 | 15.13484 | 122070.721 | 68.31 | | ^1A2 | 3 | 0.5864464 | 15.95802 | 128710.112 | 84.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3093353 | 8.41744 | 67891.260 | 97.88 | | ^3A2 | 2 | 0.5678999 | 15.45334 | 124639.618 | 97.99 | | ^3A2 | 3 | 0.5891347 | 16.03117 | 129300.110 | 97.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8210013528 2 ^1A1 -7.7341204970 3 ^1A1 -7.7153963174 1 ^3A1 -7.8336221995 2 ^3A1 -7.7478588280 3 ^3A1 -7.7192718069 1 ^1B1 -7.7841017249 2 ^1B1 -7.7029633768 3 ^1B1 -7.6579860675 1 ^3B1 -7.8024699686 2 ^3B1 -7.7100881709 3 ^3B1 -7.6666401108 1 ^1B2 -7.7841017249 2 ^1B2 -7.7029633768 3 ^1B2 -7.6579860675 1 ^3B2 -7.8024699686 2 ^3B2 -7.7100881709 3 ^3B2 -7.6666401108 1 ^1A2 -7.6598502226 2 ^1A2 -7.4131243502 3 ^1A2 -7.3828730616 1 ^3A2 -7.6599841413 2 ^3A2 -7.4014195939 3 ^3A2 -7.3801848305 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 799.773 211.673 Date and time (Linux) : Sat Jan 18 07:30:27 2020 Host name : nazare106 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 24 seconds Total wall time used in DALTON: 3 minutes 33 seconds Date and time (Linux) : Sat Jan 18 07:30:27 2020 Host name : nazare106