************************************************************************ *************** 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 07:22:00 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.23864757 Isotope 1 1 : 0.00000000 0.00000000 1.66135243 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 4.0000 120 105 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2386475661 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.6613524339 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.890846 0.000000 1.000000 0.000000 IC 0.890846 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 567302.15 MHz ( 18.923163 cm-1) @ Nuclear repulsion energy : 1.578947368421 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.94540974 2.40299171 8.01551754 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 1.30 seconds Total CPU time used in HERMIT: 1.46 seconds Total wall time used in HERMIT: 0.37 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.520012 -0.556603 -0.160768 -0.066617 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 18 07:22:00 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 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 -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 0.21 seconds @ 1 -7.85576309928 8.66D-01 -7.86D+00 2 0 0 0 Virial theorem: -V/T = 1.913025 @ MULPOP Li 0.58; H -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.88681174641 1.58D-01 -3.10D-02 2 0 0 0 Virial theorem: -V/T = 1.939424 @ MULPOP Li 0.35; H -0.35; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.89017360341 4.25D-02 -3.36D-03 2 0 0 0 Virial theorem: -V/T = 1.942774 @ MULPOP Li 0.32; H -0.32; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.89075008623 1.30D-02 -5.76D-04 2 0 0 0 Virial theorem: -V/T = 1.943533 @ MULPOP Li 0.33; H -0.33; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.89084404053 2.87D-03 -9.40D-05 2 0 0 0 Virial theorem: -V/T = 1.943735 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 6 -7.89084959333 4.14D-04 -5.55D-06 2 0 0 0 Virial theorem: -V/T = 1.943783 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 7 -7.89084968925 3.95D-05 -9.59D-08 2 0 0 0 Virial theorem: -V/T = 1.943795 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 8 -7.89084968977 4.22D-06 -5.23D-10 2 0 0 0 Virial theorem: -V/T = 1.943796 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 9 -7.89084968978 6.03D-07 -5.64D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.890849689780 6.03D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.42585746 -0.32182870 0.00155709 0.04970854 0.06018831 0.14723061 0.17169325 0.18224286 0.19799649 0.35387170 0.38903600 0.44077226 0.46405462 0.48716196 0.51129575 0.67723400 0.79921676 0.91533760 1.00488153 1.00631115 1.09612730 1.22668806 2 B1 0.03172941 0.10530381 0.17872536 0.28589701 0.45708930 0.49566615 0.49868046 0.66291695 0.99328434 1.16616821 1.25460335 1.26021454 1.36074242 1.43275195 1.60811202 1.96991987 2.64647205 3.53132943 4.30301004 5.21368434 3 B2 0.03172941 0.10530381 0.17872536 0.28589701 0.45708930 0.49566615 0.49868046 0.66291695 0.99328434 1.16616821 1.25460335 1.26021454 1.36074242 1.43275195 1.60811202 1.96991987 2.64647205 3.53132943 4.30301004 5.21368434 4 A2 0.17169325 0.46405462 0.51129575 1.00488153 1.22668806 1.25435063 1.34631185 1.98722432 3.00096209 6.36504940 8.85353469 E(LUMO) : 0.00155709 au (symmetry 1) - E(HOMO) : -0.32182870 au (symmetry 1) ------------------------------------------ gap : 0.32338579 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.188 0.307 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.890849689780 @ Nuclear repulsion: 1.578947368421 @ Electronic energy: -9.469797058201 @ Final gradient norm: 0.000000602890 Date and time (Linux) : Sat Jan 18 07:22:00 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9947 -0.0131 0.0100 -0.0253 0.0487 0.0325 0.0000 2 Li :s 0.0051 0.2940 0.0718 0.0029 -0.0159 0.1135 0.0000 3 Li :s -0.0038 0.0204 11.4400 -18.4649 33.7291 34.9020 0.0000 4 Li :s -0.0367 0.3581 -19.2108 38.4274 -54.7558 -65.4227 -0.0000 5 Li :s 0.0014 0.0102 2.6908 -4.2772 5.2206 4.4079 0.0000 6 Li :pz -0.0132 0.1295 -0.0409 0.0145 0.0506 0.0091 0.0000 7 Li :pz -0.0313 0.0848 0.2024 2.3969 1.8121 -4.9226 -0.0000 8 Li :pz -0.0010 0.0470 0.1459 1.2697 1.7818 -1.1501 -0.0000 9 Li :pz 0.0002 0.0026 -0.5592 -1.2880 -1.1047 0.6432 0.0000 10 Li :dxx 0.0006 -0.0020 -0.0316 -0.0173 -0.0795 -0.0929 0.4120 11 Li :dyy 0.0006 -0.0020 -0.0316 -0.0173 -0.0795 -0.0929 -0.4120 12 Li :dzz -0.0045 0.0112 -0.0057 0.2557 0.0223 -0.4274 -0.0000 13 Li :dxx 0.0008 -0.0091 0.1348 -0.4044 0.1261 1.7851 -1.8473 14 Li :dyy 0.0008 -0.0091 0.1348 -0.4044 0.1261 1.7851 1.8473 15 Li :dzz 0.0064 0.0025 0.0626 -0.6848 0.2350 0.5352 0.0000 16 Li :dxx 0.0054 -0.0306 2.0807 -4.2983 5.9921 7.3170 0.9120 17 Li :dyy 0.0054 -0.0306 2.0807 -4.2983 5.9921 7.3170 -0.9120 18 Li :dzz 0.0051 -0.0263 2.2223 -3.9756 6.2172 8.7170 0.0000 19 Li :fxxz 0.0019 0.0049 -0.0015 -0.0973 -0.0437 0.3097 0.0143 20 Li :fyyz 0.0019 0.0049 -0.0015 -0.0973 -0.0437 0.3097 -0.0143 21 Li :fzzz 0.0004 0.0093 -0.0038 -0.0437 -0.0206 0.0960 0.0000 22 Li :fxxz 0.0025 0.0016 -0.0185 -0.2230 -0.1521 0.6660 -0.0409 23 Li :fyyz 0.0025 0.0016 -0.0185 -0.2230 -0.1521 0.6660 0.0409 24 Li :fzzz 0.0025 0.0024 0.0021 -0.1699 -0.0794 0.6820 0.0000 25 Li :g500 0.0004 0.0002 -0.0073 -0.0004 -0.0110 -0.0592 0.1405 26 Li :g500 0.0007 0.0005 -0.0146 -0.0008 -0.0221 -0.1183 -0.0000 27 Li :g500 -0.0001 0.0001 -0.0057 0.0418 -0.0141 -0.0675 0.1411 28 Li :g500 0.0004 0.0002 -0.0073 -0.0004 -0.0110 -0.0592 -0.1405 29 Li :g500 -0.0001 0.0001 -0.0057 0.0418 -0.0141 -0.0675 -0.1411 30 Li :g500 -0.0006 0.0007 0.0028 0.0516 0.0048 -0.0314 -0.0000 31 H :s 0.0710 0.8750 -0.1206 0.1082 0.1272 0.1465 0.0000 32 H :s -0.0074 -0.0307 0.0224 0.0221 0.0436 0.0593 0.0000 33 H :s 0.0023 -0.1527 -0.1341 -1.6992 -1.1894 4.4882 0.0000 34 H :s -0.0214 -0.0234 -0.6749 -1.5208 -2.2657 -3.8336 -0.0000 35 H :pz -0.0036 -0.0017 0.0129 -0.0141 0.0154 0.1363 0.0000 36 H :pz 0.0022 -0.0100 -0.0454 0.0591 -0.0579 -0.5443 -0.0000 37 H :pz -0.0093 -0.0196 0.0372 0.3447 0.2415 -0.8166 -0.0000 41 H :dxx -0.0001 0.0008 0.0031 0.0116 0.0118 -0.0131 -0.0017 42 H :dyy -0.0001 0.0008 0.0031 0.0116 0.0118 -0.0131 0.0017 43 H :dzz 0.0008 0.0061 0.0019 -0.0107 0.0008 0.0469 0.0000 44 H :fxxz -0.0006 -0.0001 0.0045 -0.0046 0.0059 0.0482 -0.0001 45 H :fyyz -0.0006 -0.0001 0.0045 -0.0046 0.0059 0.0482 0.0001 46 H :fzzz -0.0008 -0.0007 0.0048 -0.0045 0.0064 0.0481 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0683 -0.0431 -0.1059 0.0992 0.0030 2 Li :s 0.2756 -0.1198 -0.0686 0.3507 0.1808 3 Li :s 52.5852 -31.2091 -52.3429 -39.8749 -38.4390 4 Li :s -91.7425 31.4639 90.0829 79.8826 58.9669 5 Li :s 6.1219 -1.5551 -3.7427 -4.2345 -2.8790 6 Li :pz -0.0217 0.0883 -0.0281 0.0196 -0.0353 7 Li :pz 0.6851 -5.6627 14.6108 -1.6693 -6.2178 8 Li :pz -0.3576 -5.0387 -2.1098 2.4877 -0.9824 9 Li :pz 0.0168 1.3260 0.0705 -0.3774 0.2940 10 Li :dxx 0.0498 0.1505 -0.3621 0.1015 -0.4278 11 Li :dyy 0.0498 0.1505 -0.3621 0.1015 -0.4278 12 Li :dzz -0.0537 -0.1119 2.9126 -1.6609 -0.0870 13 Li :dxx -0.4886 0.0055 -2.9319 0.2887 3.3870 14 Li :dyy -0.4886 0.0055 -2.9319 0.2887 3.3870 15 Li :dzz 0.7799 -0.1999 -7.6195 6.0621 -1.5348 16 Li :dxx 10.8437 -3.6097 -11.8036 -9.4769 -7.7019 17 Li :dyy 10.8437 -3.6097 -11.8036 -9.4769 -7.7019 18 Li :dzz 9.6765 -5.4235 -14.3509 -8.8777 -6.3320 19 Li :fxxz -0.0753 0.1093 -1.0533 0.1891 0.3312 20 Li :fyyz -0.0753 0.1093 -1.0533 0.1891 0.3312 21 Li :fzzz -0.0015 0.0985 -0.2164 -0.0269 0.0850 22 Li :fxxz -0.2274 0.3499 -2.5335 0.7274 0.7556 23 Li :fyyz -0.2274 0.3499 -2.5335 0.7274 0.7556 24 Li :fzzz -0.2478 0.0484 -2.7608 0.7845 0.8073 25 Li :g500 0.0408 0.0275 -0.0241 0.0244 -0.1937 26 Li :g500 0.0817 0.0550 -0.0482 0.0489 -0.3874 27 Li :g500 -0.0020 0.0204 0.4871 -0.4395 -0.0725 28 Li :g500 0.0408 0.0275 -0.0241 0.0244 -0.1937 29 Li :g500 -0.0020 0.0204 0.4871 -0.4395 -0.0725 30 Li :g500 -0.0345 -0.0257 0.5979 -0.4888 0.0922 31 H :s 0.0310 0.2537 0.1993 0.2619 -0.2692 32 H :s -0.0159 -0.1715 -0.0653 -0.1343 0.0792 33 H :s -1.3514 2.8820 -17.1611 4.7840 5.1233 34 H :s 3.3293 13.0279 28.7169 -15.7840 -2.0404 35 H :pz -0.0323 -0.0612 -0.3014 -0.0540 0.1410 36 H :pz 0.1269 0.2139 1.2458 0.1636 -0.5634 37 H :pz 0.1789 -0.7097 3.0051 -0.7405 -0.9247 40 H :dzz 0.0003 -0.0018 0.0106 0.0015 -0.0049 41 H :dxx 0.0034 -0.0391 0.0539 -0.0289 -0.0108 42 H :dyy 0.0034 -0.0391 0.0539 -0.0289 -0.0108 43 H :dzz -0.0039 0.0031 -0.1133 -0.0119 0.0408 44 H :fxxz -0.0115 -0.0223 -0.1060 -0.0195 0.0496 45 H :fyyz -0.0115 -0.0223 -0.1060 -0.0195 0.0496 46 H :fzzz -0.0111 -0.0237 -0.1048 -0.0213 0.0505 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0174 -0.0671 0.0250 0.1046 -0.0176 0.0000 -0.0387 2 Li :px 0.1121 0.1521 0.0513 1.2487 0.2870 -0.0000 -0.5076 3 Li :px -0.5328 -2.1603 0.3121 -2.8339 0.1417 -0.0000 -0.1361 4 Li :px 1.2653 1.3070 -0.1234 0.9694 -0.0360 0.0000 0.0390 5 Li :dxz -0.1002 0.0632 0.8297 -0.0479 1.6486 0.0000 0.9533 6 Li :dxz 0.3617 -0.4587 -3.6732 -0.3759 -7.2389 0.0000 -4.7899 7 Li :dxz -0.1738 0.3293 1.7811 0.0507 1.5136 -0.0000 0.9956 8 Li :fxxx -0.0049 -0.0194 -0.0059 -0.0475 0.0408 0.0828 -0.0695 9 Li :fxyy -0.0049 -0.0194 -0.0059 -0.0475 0.0408 -0.2484 -0.0695 10 Li :fxzz -0.0211 -0.0507 0.0356 -0.1469 -0.0774 -0.0000 0.1570 11 Li :fxxx 0.0304 0.0828 0.0077 0.2333 -0.1815 -0.2635 0.2461 12 Li :fxyy 0.0304 0.0828 0.0077 0.2333 -0.1815 0.7906 0.2461 13 Li :fxzz 0.0312 0.0699 -0.0826 0.2561 0.5446 0.0000 -0.6529 14 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 0.0068 0.3138 15 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 -0.0204 0.3138 16 Li :g500 -0.0337 0.0234 0.2821 -0.0063 0.6039 0.0000 0.3076 17 H :px -0.0038 -0.0030 0.0453 -0.0240 -0.2320 0.0000 0.3657 18 H :px 0.0162 0.0018 -0.1561 0.1017 0.8711 -0.0000 -1.3987 19 H :px 0.0544 0.1098 0.0320 0.2933 -0.7486 0.0000 0.8539 21 H :dxz -0.0037 -0.0094 -0.0013 -0.0285 -0.0290 -0.0000 0.0218 22 H :fxxx -0.0016 -0.0006 0.0168 -0.0097 -0.0846 -0.0009 0.1376 23 H :fxyy -0.0016 -0.0006 0.0168 -0.0097 -0.0846 0.0026 0.1376 24 H :fxzz -0.0019 -0.0014 0.0171 -0.0113 -0.0850 0.0000 0.1361 Orbital 8 9 10 1 Li :px 0.3248 0.0270 0.0152 2 Li :px 0.7728 0.5211 2.6981 3 Li :px 2.3938 0.0697 0.1386 4 Li :px -0.6418 -0.0127 -0.0284 5 Li :dxz 0.2632 3.2517 0.7201 6 Li :dxz -0.2099 -11.8107 -1.0206 7 Li :dxz 0.0465 1.4671 0.0735 8 Li :fxxx 0.1023 -0.0147 0.0218 9 Li :fxyy 0.1023 -0.0147 0.0218 10 Li :fxzz 0.3506 0.0077 -0.0726 11 Li :fxxx -0.5548 -0.0659 -0.3327 12 Li :fxyy -0.5548 -0.0659 -0.3327 13 Li :fxzz -0.5997 -0.0077 0.2387 14 Li :g500 0.0050 1.0915 0.3658 15 Li :g500 0.0050 1.0915 0.3658 16 Li :g500 0.0841 1.1712 0.1109 17 H :px 0.0700 0.0280 -1.1551 18 H :px -0.2368 -0.0402 4.3215 19 H :px -0.6674 -0.4369 -3.5488 20 H :dxz -0.0103 0.0033 -0.0134 21 H :dxz 0.0548 -0.0409 0.0786 22 H :fxxx 0.0250 0.0092 -0.4231 23 H :fxyy 0.0250 0.0092 -0.4231 24 H :fxzz 0.0291 0.0134 -0.4278 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0174 -0.0671 0.0250 0.1046 -0.0176 -0.0000 -0.0387 2 Li :py 0.1121 0.1521 0.0513 1.2487 0.2870 0.0000 -0.5076 3 Li :py -0.5328 -2.1603 0.3121 -2.8339 0.1417 -0.0000 -0.1361 4 Li :py 1.2653 1.3070 -0.1234 0.9694 -0.0360 -0.0000 0.0390 5 Li :dyz -0.1002 0.0632 0.8297 -0.0479 1.6486 -0.0000 0.9533 6 Li :dyz 0.3617 -0.4587 -3.6732 -0.3759 -7.2389 -0.0000 -4.7899 7 Li :dyz -0.1738 0.3293 1.7811 0.0507 1.5136 0.0000 0.9956 8 Li :fxxy -0.0049 -0.0194 -0.0059 -0.0475 0.0408 -0.2484 -0.0695 9 Li :fyyy -0.0049 -0.0194 -0.0059 -0.0475 0.0408 0.0828 -0.0695 10 Li :fyzz -0.0211 -0.0507 0.0356 -0.1469 -0.0774 -0.0000 0.1570 11 Li :fxxy 0.0304 0.0828 0.0077 0.2333 -0.1815 0.7906 0.2461 12 Li :fyyy 0.0304 0.0828 0.0077 0.2333 -0.1815 -0.2635 0.2461 13 Li :fyzz 0.0312 0.0699 -0.0826 0.2561 0.5446 -0.0000 -0.6529 14 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 -0.0204 0.3138 15 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 0.0068 0.3138 16 Li :g500 -0.0337 0.0234 0.2821 -0.0063 0.6039 -0.0000 0.3076 17 H :py -0.0038 -0.0030 0.0453 -0.0240 -0.2320 0.0000 0.3657 18 H :py 0.0162 0.0018 -0.1561 0.1017 0.8711 -0.0000 -1.3987 19 H :py 0.0544 0.1098 0.0320 0.2933 -0.7486 0.0000 0.8539 21 H :dyz -0.0037 -0.0094 -0.0013 -0.0285 -0.0290 -0.0000 0.0218 22 H :fxxy -0.0016 -0.0006 0.0168 -0.0097 -0.0846 0.0026 0.1376 23 H :fyyy -0.0016 -0.0006 0.0168 -0.0097 -0.0846 -0.0009 0.1376 24 H :fyzz -0.0019 -0.0014 0.0171 -0.0113 -0.0850 0.0000 0.1361 Orbital 8 9 10 1 Li :py 0.3248 0.0270 0.0152 2 Li :py 0.7728 0.5211 2.6981 3 Li :py 2.3938 0.0697 0.1386 4 Li :py -0.6418 -0.0127 -0.0284 5 Li :dyz 0.2632 3.2517 0.7201 6 Li :dyz -0.2099 -11.8107 -1.0206 7 Li :dyz 0.0465 1.4671 0.0735 8 Li :fxxy 0.1023 -0.0147 0.0218 9 Li :fyyy 0.1023 -0.0147 0.0218 10 Li :fyzz 0.3506 0.0077 -0.0726 11 Li :fxxy -0.5548 -0.0659 -0.3327 12 Li :fyyy -0.5548 -0.0659 -0.3327 13 Li :fyzz -0.5997 -0.0077 0.2387 14 Li :g500 0.0050 1.0915 0.3658 15 Li :g500 0.0050 1.0915 0.3658 16 Li :g500 0.0841 1.1712 0.1109 17 H :py 0.0700 0.0280 -1.1551 18 H :py -0.2368 -0.0402 4.3215 19 H :py -0.6674 -0.4369 -3.5488 20 H :dyz -0.0103 0.0033 -0.0134 21 H :dyz 0.0548 -0.0409 0.0786 22 H :fxxy 0.0250 0.0092 -0.4231 23 H :fyyy 0.0250 0.0092 -0.4231 24 H :fyzz 0.0291 0.0134 -0.4278 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8240 -1.6498 -0.9151 3.0784 0.0468 0.0000 0.3012 2 Li :dxy 3.6946 7.6692 4.1770 -11.4883 0.1921 -0.0000 -0.8256 3 Li :dxy -1.8241 -1.6188 -0.8144 1.4350 -0.0229 0.0000 0.0885 4 Li :fxyz -0.0287 0.2012 -0.4162 -0.1480 0.0532 -0.0000 1.6911 5 Li :fxyz 0.0817 -0.6494 1.1406 0.0827 0.0635 0.0000 -1.0484 6 Li :g500 -0.2809 -0.5821 -0.3053 1.0744 -0.1365 0.2887 0.0681 7 Li :g500 -0.2809 -0.5821 -0.3053 1.0744 -0.1365 -0.2887 0.0681 8 Li :g500 -0.2823 -0.5574 -0.3623 1.0771 0.6893 0.0000 0.1476 9 H :dxy -0.0009 0.0034 -0.0078 0.0012 0.0339 -0.0000 0.0238 10 H :dxy 0.0034 -0.0269 0.0627 0.0076 -0.2380 0.0000 -0.1626 11 H :fxyz 0.0002 0.0054 -0.0080 -0.0055 0.0067 -0.0000 0.0185 Orbital 8 9 10 1 Li :dxy -0.8122 0.6234 -0.0934 2 Li :dxy 9.8967 -0.1011 -1.1833 3 Li :dxy -0.9548 0.0105 0.1073 4 Li :fxyz -0.0033 0.9830 -0.2290 5 Li :fxyz -0.0030 -0.3417 0.1516 6 Li :g500 -1.0934 -0.0493 0.1390 7 Li :g500 -1.0934 -0.0493 0.1390 8 Li :g500 -1.0988 0.3462 0.1435 9 H :dxy -0.0013 0.1646 0.0831 10 H :dxy 0.0041 -1.6436 0.1062 11 H :fxyz 0.0123 0.0046 -1.0299 Total CPU time used in SIRIUS : 1.25 seconds Total wall time used in SIRIUS : 0.32 seconds Date and time (Linux) : Sat Jan 18 07:22:00 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -7.9533411884535816 Iter. 1: Coupled cluster CC2 energy : -7.9533380908793117 Iter. 2: Coupled cluster CC2 energy : -7.9534446959244738 Iter. 3: Coupled cluster CC2 energy : -7.9534472651187995 Iter. 4: Coupled cluster CC2 energy : -7.9534447460466584 Iter. 5: Coupled cluster CC2 energy : -7.9534449320932863 Iter. 6: Coupled cluster CC2 energy : -7.9534449784913912 Iter. 7: Coupled cluster CC2 energy : -7.9534449567382524 Iter. 8: Coupled cluster CC2 energy : -7.9534449602631900 CC2 energy converged to within 0.10D-07 is -7.953444960263 Final 2-norm of the CC vector function: 4.92621134D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8908496898 Total MP2 energy: -7.9533411885 Total CC2 energy: -7.9534449603 +--------------------------------------------+ ! 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: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1522890636 4.1439962213 2 0.2421086113 6.5881104415 3 0.2578846164 7.0173973795 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.801155896637824 @@ 1 2 -7.711336349003274 @@ 1 3 -7.695560343833744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4283 % Double Excitation Contribution : 3.5717 % ||T1||/||T2|| : 5.1959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.807858 | | 1 1 | 3 2 | 47 | | -0.503204 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.059307 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.037912 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.081020 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.060592 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.059340 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.046434 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.038307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6267 % Double Excitation Contribution : 4.3733 % ||T1||/||T2|| : 4.6761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.211755 | | 1 1 | 2 2 | 46 | | 0.883871 | | 1 1 | 3 2 | 47 | | -0.214058 | | 1 1 | 6 2 | 50 | | 0.221116 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.081167 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.059940 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.081067 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.081331 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.063935 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.042166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195578 Printed all double excitations greater than 0.041825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9615 % Double Excitation Contribution : 4.0385 % ||T1||/||T2|| : 4.8746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.508195 | | 1 1 | 2 2 | 46 | | 0.317694 | | 1 1 | 3 2 | 47 | | 0.721854 | | 1 1 | 7 2 | 51 | | 0.216999 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.051120 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.052388 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.044287 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.063185 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.046257 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.061581 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.066538 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.045981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195920 Printed all double excitations greater than 0.040192 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1341154329 3.6494665744 2 0.2257016307 6.1416537901 3 0.2536268709 6.9015382306 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.819329527314729 @@ 1 2 -7.727743329552967 @@ 1 3 -7.699818089343289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4883 % Double Excitation Contribution (+/-): 0.0104 % / 0.5013 % ||T1||/||T2|| : 13.9444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.767855 | | 1 1 | 3 2 | 47 | | -0.525703 | | 1 1 | 7 2 | 51 | | -0.229776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.016979 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.026203 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.022026 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021930 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.017703 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.016979 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.014753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2410 % Double Excitation Contribution (+/-): 0.0052 % / 0.7538 % ||T1||/||T2|| : 11.4348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.842728 | | 1 1 | 4 2 | 48 | | 0.305537 | | 1 1 | 6 2 | 50 | | 0.232044 | | 1 1 | 7 2 | 51 | | 0.266277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034819 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.025475 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.027556 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.029910 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.029020 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.020264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8526 % Double Excitation Contribution (+/-): 0.0074 % / 1.1399 % ||T1||/||T2|| : 9.2820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.606252 | | 1 1 | 3 2 | 47 | | 0.709445 | | 1 1 | 6 2 | 50 | | -0.228795 | | 1 1 | 7 2 | 51 | | 0.209736 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.050934 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.031914 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.035266 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.024343 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.024491 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.029164 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.023017 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.023723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021423 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1913288361 5.2063224694 2 0.2711295220 7.3778095941 3 0.3196567703 8.6983031918 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.762116124169669 @@ 2 2 -7.682315438252045 @@ 2 3 -7.633788189967644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6728 % Double Excitation Contribution : 4.3272 % ||T1||/||T2|| : 4.7021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.732038 | | 2 1 | 2 2 | 26 | | -0.591449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061328 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.044352 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.049184 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065155 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.057999 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048446 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.047800 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5472 % Double Excitation Contribution : 4.4528 % ||T1||/||T2|| : 4.6323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.636766 | | 2 1 | 2 2 | 26 | | 0.683308 | | 2 1 | 4 2 | 28 | | -0.273909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.058440 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.054637 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062817 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059987 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.049801 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.049769 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.048263 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054027 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.053829 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8368 % Double Excitation Contribution : 4.1632 % ||T1||/||T2|| : 4.7979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.949337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060276 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.058664 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.049907 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.077196 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.083740 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.065170 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.049224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195792 Printed all double excitations greater than 0.040808 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1686351753 4.5887965469 2 0.2630264937 7.1573149785 3 0.3104586682 8.4480101019 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.784809784943756 @@ 2 2 -7.690418466526420 @@ 2 3 -7.642986292055832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4676 % Double Excitation Contribution (+/-): 0.0078 % / 0.5247 % ||T1||/||T2|| : 13.6680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.622962 | | 2 1 | 2 2 | 26 | | 0.640813 | | 2 1 | 3 2 | 27 | | -0.300219 | | 2 1 | 4 2 | 28 | | -0.283958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017996 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015342 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.015175 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021186 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.021396 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018403 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016260 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9170 % Double Excitation Contribution (+/-): 0.0065 % / 1.0765 % ||T1||/||T2|| : 9.5570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.768102 | | 2 1 | 2 2 | 26 | | 0.515440 | | 2 1 | 4 2 | 28 | | -0.286839 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.032967 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.026687 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028487 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036846 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037024 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1310 % Double Excitation Contribution (+/-): 0.0065 % / 0.8624 % ||T1||/||T2|| : 10.6808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.390851 | | 2 1 | 3 2 | 27 | | 0.891788 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019810 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.019089 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030666 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.021132 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.025519 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.031316 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029546 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.028624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018644 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1913288361 5.2063224694 2 0.2711295220 7.3778095941 3 0.3196567703 8.6983031918 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.762116124169663 @@ 3 2 -7.682315438252049 @@ 3 3 -7.633788189967656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6728 % Double Excitation Contribution : 4.3272 % ||T1||/||T2|| : 4.7021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.732038 | | 3 1 | 2 2 | 26 | | -0.591449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061328 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.044352 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.049184 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065155 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.057999 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048446 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.047800 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5472 % Double Excitation Contribution : 4.4528 % ||T1||/||T2|| : 4.6323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.636766 | | 3 1 | 2 2 | 26 | | 0.683308 | | 3 1 | 4 2 | 28 | | -0.273909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.058440 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.054637 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062817 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059987 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.049801 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.049769 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.048263 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054027 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.053829 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8368 % Double Excitation Contribution : 4.1632 % ||T1||/||T2|| : 4.7979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.949337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060276 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.058664 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.049907 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.077196 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.083740 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.065170 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.049224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195792 Printed all double excitations greater than 0.040808 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1686351753 4.5887965469 2 0.2630264937 7.1573149785 3 0.3104586682 8.4480101019 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.784809784943757 @@ 3 2 -7.690418466526425 @@ 3 3 -7.642986292055843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4676 % Double Excitation Contribution (+/-): 0.0078 % / 0.5247 % ||T1||/||T2|| : 13.6680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.622962 | | 3 1 | 2 2 | 26 | | 0.640813 | | 3 1 | 3 2 | 27 | | -0.300219 | | 3 1 | 4 2 | 28 | | -0.283958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017996 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015342 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.015175 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021186 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.021396 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018403 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016260 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9170 % Double Excitation Contribution (+/-): 0.0065 % / 1.0765 % ||T1||/||T2|| : 9.5570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.768102 | | 3 1 | 2 2 | 26 | | 0.515440 | | 3 1 | 4 2 | 28 | | -0.286839 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.032967 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.026687 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028487 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036846 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037024 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1310 % Double Excitation Contribution (+/-): 0.0065 % / 0.8624 % ||T1||/||T2|| : 10.6808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.390851 | | 3 1 | 3 2 | 27 | | 0.891788 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019810 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.019089 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030666 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.021132 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.025519 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.031316 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029546 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.028624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018644 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3161903970 8.6039783764 2 0.5748433839 15.6422841804 3 0.5979982762 16.2723608507 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.637254563259222 @@ 4 2 -7.378601576344234 @@ 4 3 -7.355446684058773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5720 % Double Excitation Contribution : 4.4280 % ||T1||/||T2|| : 4.6458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.966235 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.074762 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.056906 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.060784 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.084986 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.074761 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.064304 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043762 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.042593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195522 Printed all double excitations greater than 0.042086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1776 % Double Excitation Contribution : 4.8224 % ||T1||/||T2|| : 4.4426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.803188 | | 4 1 | 3 2 | 14 | | 0.526239 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.044519 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.056520 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.049524 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.060923 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.056393 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.046112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195118 Printed all double excitations greater than 0.043920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7291 % Double Excitation Contribution : 4.2709 % ||T1||/||T2|| : 4.7344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.544070 | | 4 1 | 3 2 | 14 | | 0.809071 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.043274 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.042542 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.045968 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.057647 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.059021 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.049210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195683 Printed all double excitations greater than 0.041332 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 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 0.3170522532 8.6274306764 2 0.5743818737 15.6297258490 3 0.5970718015 16.2471501913 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.636392707065516 @@ 4 2 -7.379063086544239 @@ 4 3 -7.356373158772936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0932 % Double Excitation Contribution (+/-): 0.0062 % / 0.9007 % ||T1||/||T2|| : 10.4533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.982826 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.033266 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.026573 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.027824 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.037377 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.037309 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.031302 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022011 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.021216 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.020351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1989 % Double Excitation Contribution (+/-): 0.0068 % / 0.7943 % ||T1||/||T2|| : 11.1280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.759874 | | 4 1 | 3 2 | 14 | | 0.617714 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.024103 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.018026 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.020060 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.027239 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024753 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.021073 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.018521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1915 % Double Excitation Contribution (+/-): 0.0068 % / 0.8017 % ||T1||/||T2|| : 11.0764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.629026 | | 4 1 | 3 2 | 14 | | 0.767896 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.021733 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.018185 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.024613 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.022656 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.019196 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022004 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.018823 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.024015 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.024098 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.021855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.017983 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -7.9534449602631900 Iter. 1: Coupled cluster CCSD energy : -7.9621579039971868 Iter. 2: Coupled cluster CCSD energy : -7.9654492152201257 Iter. 3: Coupled cluster CCSD energy : -7.9654345543799590 Iter. 4: Coupled cluster CCSD energy : -7.9654086668152706 Iter. 5: Coupled cluster CCSD energy : -7.9654339760371169 Iter. 6: Coupled cluster CCSD energy : -7.9654408142794626 Iter. 7: Coupled cluster CCSD energy : -7.9654394483230604 Iter. 8: Coupled cluster CCSD energy : -7.9654396332134958 Iter. 9: Coupled cluster CCSD energy : -7.9654396306119439 CCSD energy converged to within 0.10D-07 is -7.965439630612 Final 2-norm of the CC vector function: 1.06033136D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8908496898 Total RSTAR energy: -7.9534449603 Total CCSD energy: -7.9654396306 +--------------------------------------------+ ! 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: 6609 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 0.1442298693 3.9246943889 2 0.2353965899 6.4054670501 3 0.2528076782 6.8792468638 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.821209761281304 @@ 1 2 -7.730043040689834 @@ 1 3 -7.712631952372592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9855 % Double Excitation Contribution : 8.0145 % ||T1||/||T2|| : 3.3878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.784228 | | 1 1 | 3 2 | 47 | | -0.497016 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.072094 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.110826 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082397 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097170 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.066841 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.067364 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.061681 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.191818 Printed all double excitations greater than 0.056620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5854 % Double Excitation Contribution : 8.4146 % ||T1||/||T2|| : 3.2991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.873893 | | 1 1 | 6 2 | 50 | | 0.220915 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.095241 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.062426 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.063998 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.101925 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.117176 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.091977 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.060490 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.076089 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.063798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.191401 Printed all double excitations greater than 0.058016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6222 % Double Excitation Contribution : 7.3778 % ||T1||/||T2|| : 3.5432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.522126 | | 1 1 | 2 2 | 46 | | 0.267215 | | 1 1 | 3 2 | 47 | | 0.707741 | | 1 1 | 7 2 | 51 | | 0.215348 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.055560 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.057816 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.070535 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.060264 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.074234 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.099158 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064078 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.059163 | | 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | -0.054727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192481 Printed all double excitations greater than 0.054324 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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 0.1311960283 3.5700255329 2 0.2213550827 6.0233782012 3 0.2490615493 6.7773095096 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.834243602311682 @@ 1 2 -7.744084547948718 @@ 1 3 -7.716378081324845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8392 % Double Excitation Contribution (+/-): 0.0128 % / 1.1480 % ||T1||/||T2|| : 9.2276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.772537 | | 1 1 | 3 2 | 47 | | -0.526253 | | 1 1 | 7 2 | 51 | | -0.215388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022224 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034304 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034269 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032900 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.026582 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.024669 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3645 % Double Excitation Contribution (+/-): 0.0052 % / 1.6303 % ||T1||/||T2|| : 7.7552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.851727 | | 1 1 | 4 2 | 48 | | 0.298530 | | 1 1 | 6 2 | 50 | | 0.235394 | | 1 1 | 7 2 | 51 | | 0.259901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043020 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.038610 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033941 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044428 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039223 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029461 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.034977 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026935 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.030673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9574 % Double Excitation Contribution (+/-): 0.0078 % / 2.0348 % ||T1||/||T2|| : 6.9251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.602907 | | 1 1 | 3 2 | 47 | | 0.706718 | | 1 1 | 6 2 | 50 | | -0.223814 | | 1 1 | 7 2 | 51 | | 0.224063 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.059806 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034719 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.049191 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032524 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029081 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.034632 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031940 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197947 Printed all double excitations greater than 0.028584 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1832502996 4.9864943077 2 0.2654995157 7.2246093294 3 0.3116216028 8.4796551626 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.782189331061410 @@ 2 2 -7.699940114905551 @@ 2 3 -7.653818027786532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3325 % Double Excitation Contribution : 8.6675 % ||T1||/||T2|| : 3.2461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.703930 | | 2 1 | 2 2 | 26 | | -0.585962 | | 2 1 | 3 2 | 27 | | 0.194666 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070630 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.064832 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076276 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086139 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067175 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062638 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065358 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9283 % Double Excitation Contribution : 8.0717 % ||T1||/||T2|| : 3.3748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.640014 | | 2 1 | 2 2 | 26 | | 0.654451 | | 2 1 | 4 2 | 28 | | -0.270406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060551 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.068326 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082050 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067963 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.057724 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.062602 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061917 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067364 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077215 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.191759 Printed all double excitations greater than 0.056821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5639 % Double Excitation Contribution : 8.4361 % ||T1||/||T2|| : 3.2945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.923100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.083695 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.069506 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.078120 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099334 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122190 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.094541 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066658 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.084364 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.061913 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.058090 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1637103946 4.4547864463 2 0.2583423634 7.0298533076 3 0.3034697653 8.2578323804 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.801729236023521 @@ 2 2 -7.707097267233253 @@ 2 3 -7.661969865287245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5231 % Double Excitation Contribution (+/-): 0.0096 % / 1.4673 % ||T1||/||T2|| : 8.1676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.626024 | | 2 1 | 2 2 | 26 | | 0.638390 | | 2 1 | 3 2 | 27 | | -0.293895 | | 2 1 | 4 2 | 28 | | -0.276992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026654 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.024649 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029839 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034807 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027997 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024331 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027361 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031109 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0007 % Double Excitation Contribution (+/-): 0.0069 % / 1.9924 % ||T1||/||T2|| : 7.0013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.757048 | | 2 1 | 2 2 | 26 | | 0.523757 | | 2 1 | 4 2 | 28 | | -0.292317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036729 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035144 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041138 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049785 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040190 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029894 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034317 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0237 % Double Excitation Contribution (+/-): 0.0067 % / 1.9696 % ||T1||/||T2|| : 7.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.368707 | | 2 1 | 3 2 | 27 | | 0.894530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.042834 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.039352 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043045 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050120 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042365 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031712 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034356 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198014 Printed all double excitations greater than 0.028116 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1832502996 4.9864943077 2 0.2654995157 7.2246093294 3 0.3116216028 8.4796551626 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.782189331061410 @@ 3 2 -7.699940114905560 @@ 3 3 -7.653818027786548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3325 % Double Excitation Contribution : 8.6675 % ||T1||/||T2|| : 3.2461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.703930 | | 3 1 | 2 2 | 26 | | -0.585962 | | 3 1 | 3 2 | 27 | | 0.194666 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070630 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.064832 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076276 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086139 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067175 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062638 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065358 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9283 % Double Excitation Contribution : 8.0717 % ||T1||/||T2|| : 3.3748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.640014 | | 3 1 | 2 2 | 26 | | 0.654451 | | 3 1 | 4 2 | 28 | | -0.270406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060551 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.068326 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082050 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067963 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.057724 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.062602 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061917 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067364 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077215 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.191759 Printed all double excitations greater than 0.056821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5639 % Double Excitation Contribution : 8.4361 % ||T1||/||T2|| : 3.2945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.923100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.083695 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.069506 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.078120 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099334 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122190 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.094541 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066658 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.084364 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.061913 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.058090 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1637103946 4.4547864463 2 0.2583423634 7.0298533076 3 0.3034697653 8.2578323804 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.801729236023518 @@ 3 2 -7.707097267233256 @@ 3 3 -7.661969865287261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5231 % Double Excitation Contribution (+/-): 0.0096 % / 1.4673 % ||T1||/||T2|| : 8.1676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.626024 | | 3 1 | 2 2 | 26 | | 0.638390 | | 3 1 | 3 2 | 27 | | -0.293895 | | 3 1 | 4 2 | 28 | | -0.276992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026654 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.024649 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029839 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034807 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027997 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024331 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027361 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031109 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0007 % Double Excitation Contribution (+/-): 0.0069 % / 1.9924 % ||T1||/||T2|| : 7.0013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.757048 | | 3 1 | 2 2 | 26 | | 0.523757 | | 3 1 | 4 2 | 28 | | -0.292317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036729 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035144 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041138 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049785 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040190 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029894 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034317 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0237 % Double Excitation Contribution (+/-): 0.0067 % / 1.9696 % ||T1||/||T2|| : 7.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.368707 | | 3 1 | 3 2 | 27 | | 0.894530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.042834 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.039352 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043045 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050120 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042365 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031712 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034356 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198014 Printed all double excitations greater than 0.028116 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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 0.3093596123 8.4181032690 2 0.5549534398 15.1010512690 3 0.5855650281 15.9340349587 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.656080018323519 @@ 4 2 -7.410486190812491 @@ 4 3 -7.379874602542385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6313 % Double Excitation Contribution : 8.3687 % ||T1||/||T2|| : 3.3090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945392 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.089897 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.065690 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.082893 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.099738 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.114734 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.091446 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.072786 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.077342 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.057875 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.073196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.191449 Printed all double excitations greater than 0.057857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.5834 % Double Excitation Contribution : 31.4166 % ||T1||/||T2|| : 1.4775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.545183 | | 4 1 | 3 2 | 14 | | 0.597216 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.131911 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.131912 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.191920 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.135943 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.126363 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.135943 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.126363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8913 Printed all single excitations greater than 0.165630 Printed all double excitations greater than 0.112101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6014 % Double Excitation Contribution : 15.3986 % ||T1||/||T2|| : 2.3439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.776490 | | 4 1 | 3 2 | 14 | | 0.488838 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.078895 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.078895 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.086738 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.081507 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.081507 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.080866 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.086507 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.094699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.183958 Printed all double excitations greater than 0.078482 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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 0.3091850296 8.4133526324 2 0.5665508181 15.4166319866 3 0.5882594593 16.0073541614 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.656254601010684 @@ 4 2 -7.398888812483770 @@ 4 3 -7.377180171337923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9200 % Double Excitation Contribution (+/-): 0.0063 % / 2.0737 % ||T1||/||T2|| : 6.8613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.976584 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.045690 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.033434 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.042312 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050370 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.058936 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.046887 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.037512 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.039663 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029794 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.037837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.028844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0347 % Double Excitation Contribution (+/-): 0.0075 % / 1.9578 % ||T1||/||T2|| : 7.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.758146 | | 4 1 | 3 2 | 14 | | 0.609821 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.034782 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.031994 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038218 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.042456 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033099 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029569 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029513 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.029020 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9126 % Double Excitation Contribution (+/-): 0.0072 % / 2.0803 % ||T1||/||T2|| : 6.8488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.620749 | | 4 1 | 3 2 | 14 | | 0.766042 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.028951 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032565 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036175 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.028920 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034811 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032098 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.037243 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.044584 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.035801 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | -0.030030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028896 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -7.9654396306119439 Iter. 1: Coupled cluster CC3 energy : -7.9656206729927934 Iter. 2: Coupled cluster CC3 energy : -7.9656502829698290 Iter. 3: Coupled cluster CC3 energy : -7.9656602817682511 Iter. 4: Coupled cluster CC3 energy : -7.9656619624772294 Iter. 5: Coupled cluster CC3 energy : -7.9656618656559735 Iter. 6: Coupled cluster CC3 energy : -7.9656617350502623 Iter. 7: Coupled cluster CC3 energy : -7.9656617563116923 Iter. 8: Coupled cluster CC3 energy : -7.9656617693756147 Iter. 9: Coupled cluster CC3 energy : -7.9656617712066851 CC3 energy converged to within 0.10D-07 is -7.965661771207 Final 2-norm of the CC vector function: 2.50103816D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8908496898 Total RSTAR energy: -7.9654396306 Total CC3 energy: -7.9656617712 +--------------------------------------------+ ! 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: 6609 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= 0.252808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1438195768 3.9135297611 2 0.2351356869 6.3983675184 3 0.2525721676 6.8728382926 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.821842194409895 @@ 1 2 -7.730526084280960 @@ 1 3 -7.713089603633834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7301 % Double Excitation Contribution : 8.2699 % ||T1||/||T2|| : 3.3305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.782822 | | 1 1 | 3 2 | 47 | | -0.496652 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073553 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113237 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083569 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098871 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067274 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.068463 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062218 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.061107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.191552 Printed all double excitations greater than 0.057515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4177 % Double Excitation Contribution : 8.5823 % ||T1||/||T2|| : 3.2637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.873303 | | 1 1 | 6 2 | 50 | | 0.220825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096716 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.063101 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.065212 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.103008 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.118562 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.092622 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.061152 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.076753 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.064131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.191225 Printed all double excitations greater than 0.058591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4570 % Double Excitation Contribution : 7.5430 % ||T1||/||T2|| : 3.5010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.523082 | | 1 1 | 2 2 | 46 | | 0.264935 | | 1 1 | 3 2 | 47 | | 0.706763 | | 1 1 | 7 2 | 51 | | 0.215116 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.056186 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.058360 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.071432 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.061440 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.075189 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.100707 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064541 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.060063 | | 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | -0.055180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192309 Printed all double excitations greater than 0.054929 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= 0.252572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143820 3.913530 2 0.235136 6.398368 3 0.252572 6.872839 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 -7.713089594711099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7301 % Double Excitation Contribution : 8.2699 % ||T1||/||T2|| : 3.3305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.782822 | | 1 1 | 3 2 | 47 | | -0.496652 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073553 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113237 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083569 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098871 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067274 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.068463 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062218 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.061107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.191552 Printed all double excitations greater than 0.057515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4177 % Double Excitation Contribution : 8.5823 % ||T1||/||T2|| : 3.2637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.873303 | | 1 1 | 6 2 | 50 | | 0.220825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096716 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.063101 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.065212 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.103008 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.118562 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.092622 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.061152 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.076753 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.064131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.191225 Printed all double excitations greater than 0.058591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4570 % Double Excitation Contribution : 7.5430 % ||T1||/||T2|| : 3.5010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.523082 | | 1 1 | 2 2 | 46 | | 0.264935 | | 1 1 | 3 2 | 47 | | 0.706763 | | 1 1 | 7 2 | 51 | | 0.215116 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.056186 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.058360 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.071432 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.061440 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.075189 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.100707 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064541 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.060063 | | 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | -0.055180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192309 Printed all double excitations greater than 0.054929 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= 0.235136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143821 3.913565 2 0.235136 6.398389 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.730525292235620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7302 % Double Excitation Contribution : 8.2698 % ||T1||/||T2|| : 3.3305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.782822 | | 1 1 | 3 2 | 47 | | -0.496653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073553 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113237 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083569 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098871 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067274 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.068463 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062218 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.061107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.191552 Printed all double excitations greater than 0.057515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4177 % Double Excitation Contribution : 8.5823 % ||T1||/||T2|| : 3.2637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.873303 | | 1 1 | 6 2 | 50 | | 0.220825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096716 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.063101 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.065212 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.103008 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.118562 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.092622 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.061152 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.076753 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.064131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.191225 Printed all double excitations greater than 0.058591 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143827 3.913742 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.821834378388633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7302 % Double Excitation Contribution : 8.2698 % ||T1||/||T2|| : 3.3305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.782822 | | 1 1 | 3 2 | 47 | | -0.496653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073553 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113237 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083569 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098871 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067274 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.068463 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062218 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.061107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.191552 Printed all double excitations greater than 0.057515 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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= 0.249062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1311783672 3.5695449510 2 0.2212190989 6.0196778942 3 0.2488744499 6.7722182761 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.834483403968427 @@ 1 2 -7.744442672328017 @@ 1 3 -7.716787321311300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8071 % Double Excitation Contribution (+/-): 0.0134 % / 1.1794 % ||T1||/||T2|| : 9.1012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.772622 | | 1 1 | 3 2 | 47 | | -0.526198 | | 1 1 | 7 2 | 51 | | -0.215049 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034912 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034723 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033327 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.026912 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.024859 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029120 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.021882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3249 % Double Excitation Contribution (+/-): 0.0055 % / 1.6696 % ||T1||/||T2|| : 7.6615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.851933 | | 1 1 | 4 2 | 48 | | 0.298250 | | 1 1 | 6 2 | 50 | | 0.235357 | | 1 1 | 7 2 | 51 | | 0.259790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043798 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039403 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034306 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045085 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039483 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029850 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.035338 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027021 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.030885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9077 % Double Excitation Contribution (+/-): 0.0082 % / 2.0841 % ||T1||/||T2|| : 6.8406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.602626 | | 1 1 | 3 2 | 47 | | 0.706700 | | 1 1 | 6 2 | 50 | | -0.223410 | | 1 1 | 7 2 | 51 | | 0.224476 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.060938 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035034 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.049912 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032700 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029400 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.035146 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.032331 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028930 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= 0.248874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131178 3.569545 2 0.221219 6.019678 3 0.248874 6.772218 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 -7.716787326415334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8071 % Double Excitation Contribution (+/-): 0.0134 % / 1.1794 % ||T1||/||T2|| : 9.1012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.772622 | | 1 1 | 3 2 | 47 | | -0.526198 | | 1 1 | 7 2 | 51 | | -0.215049 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034912 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034723 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033327 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.026912 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.024859 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029120 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.021882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3249 % Double Excitation Contribution (+/-): 0.0055 % / 1.6696 % ||T1||/||T2|| : 7.6615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.851933 | | 1 1 | 4 2 | 48 | | 0.298250 | | 1 1 | 6 2 | 50 | | 0.235357 | | 1 1 | 7 2 | 51 | | 0.259790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043798 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039403 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034306 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045085 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039483 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029850 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.035338 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027021 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.030885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9077 % Double Excitation Contribution (+/-): 0.0082 % / 2.0841 % ||T1||/||T2|| : 6.8406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.602626 | | 1 1 | 3 2 | 47 | | 0.706700 | | 1 1 | 6 2 | 50 | | -0.223410 | | 1 1 | 7 2 | 51 | | 0.224476 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.060938 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035034 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.049912 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032700 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029400 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.035146 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.032331 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028930 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= 0.221219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131177 3.569516 2 0.221219 6.019666 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 -7.744443104949286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8071 % Double Excitation Contribution (+/-): 0.0134 % / 1.1794 % ||T1||/||T2|| : 9.1012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.772622 | | 1 1 | 3 2 | 47 | | -0.526198 | | 1 1 | 7 2 | 51 | | -0.215049 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034912 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034723 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033327 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.026912 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.024859 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029120 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.021882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3249 % Double Excitation Contribution (+/-): 0.0055 % / 1.6696 % ||T1||/||T2|| : 7.6615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.851933 | | 1 1 | 4 2 | 48 | | 0.298251 | | 1 1 | 6 2 | 50 | | 0.235357 | | 1 1 | 7 2 | 51 | | 0.259791 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043798 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039403 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034306 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045085 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039483 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029850 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.035338 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027021 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.030885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025885 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131174 3.569426 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.834487781995398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8071 % Double Excitation Contribution (+/-): 0.0134 % / 1.1794 % ||T1||/||T2|| : 9.1012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.772622 | | 1 1 | 3 2 | 47 | | -0.526198 | | 1 1 | 7 2 | 51 | | -0.215049 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034912 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034723 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033327 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.026912 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.024859 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029120 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.021882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021844 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.311622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1829271399 4.9777006853 2 0.2652574754 7.2180230779 3 0.3113892967 8.4733337924 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.782734631342869 @@ 2 2 -7.700404295798974 @@ 2 3 -7.654272474467205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1218 % Double Excitation Contribution : 8.8782 % ||T1||/||T2|| : 3.2037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.702587 | | 2 1 | 2 2 | 26 | | -0.585642 | | 2 1 | 3 2 | 27 | | 0.194845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065998 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087203 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063969 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066229 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190915 Printed all double excitations greater than 0.059593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7433 % Double Excitation Contribution : 8.2567 % ||T1||/||T2|| : 3.3334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.640090 | | 2 1 | 2 2 | 26 | | 0.653047 | | 2 1 | 4 2 | 28 | | -0.270193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061559 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069044 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083085 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068491 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063110 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078205 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191565 Printed all double excitations greater than 0.057469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3924 % Double Excitation Contribution : 8.6076 % ||T1||/||T2|| : 3.2585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085161 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.070305 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079491 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.100341 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123620 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095146 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067375 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.085062 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062092 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.191199 Printed all double excitations greater than 0.058677 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= 0.311389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182927 4.977701 2 0.265257 7.218023 3 0.311389 8.473334 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 -7.654272463472648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1218 % Double Excitation Contribution : 8.8782 % ||T1||/||T2|| : 3.2037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.702587 | | 2 1 | 2 2 | 26 | | -0.585642 | | 2 1 | 3 2 | 27 | | 0.194845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065998 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087203 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063969 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066229 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190915 Printed all double excitations greater than 0.059593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7433 % Double Excitation Contribution : 8.2567 % ||T1||/||T2|| : 3.3334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.640090 | | 2 1 | 2 2 | 26 | | 0.653047 | | 2 1 | 4 2 | 28 | | -0.270193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061559 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069044 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083085 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068491 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063110 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078205 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191565 Printed all double excitations greater than 0.057469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3924 % Double Excitation Contribution : 8.6076 % ||T1||/||T2|| : 3.2585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085161 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.070305 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079491 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.100341 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123620 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095146 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067375 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.085062 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062092 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.191199 Printed all double excitations greater than 0.058677 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= 0.265257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182930 4.977785 2 0.265260 7.218088 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.700401910423433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1218 % Double Excitation Contribution : 8.8782 % ||T1||/||T2|| : 3.2037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.702593 | | 2 1 | 2 2 | 26 | | -0.585637 | | 2 1 | 3 2 | 27 | | 0.194845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065999 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087204 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063968 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066228 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190915 Printed all double excitations greater than 0.059593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7433 % Double Excitation Contribution : 8.2567 % ||T1||/||T2|| : 3.3334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.640085 | | 2 1 | 2 2 | 26 | | 0.653052 | | 2 1 | 4 2 | 28 | | -0.270194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061558 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069043 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083084 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068490 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063111 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078206 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191565 Printed all double excitations greater than 0.057469 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.182930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182936 4.977933 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.782726104044254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1218 % Double Excitation Contribution : 8.8782 % ||T1||/||T2|| : 3.2037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.702593 | | 2 1 | 2 2 | 26 | | -0.585637 | | 2 1 | 3 2 | 27 | | 0.194845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065999 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087204 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063968 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066228 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190915 Printed all double excitations greater than 0.059593 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.303470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1635838091 4.4513418811 2 0.2581531858 7.0247055241 3 0.3032888738 8.2529100725 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.802077962066229 @@ 2 2 -7.707508585396951 @@ 2 3 -7.662372897372742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4828 % Double Excitation Contribution (+/-): 0.0100 % / 1.5071 % ||T1||/||T2|| : 8.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.626022 | | 2 1 | 2 2 | 26 | | 0.638209 | | 2 1 | 3 2 | 27 | | -0.293714 | | 2 1 | 4 2 | 28 | | -0.276914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035310 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9540 % Double Excitation Contribution (+/-): 0.0073 % / 2.0387 % ||T1||/||T2|| : 6.9192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.756662 | | 2 1 | 2 2 | 26 | | 0.523974 | | 2 1 | 4 2 | 28 | | -0.292368 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030239 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9753 % Double Excitation Contribution (+/-): 0.0071 % / 2.0176 % ||T1||/||T2|| : 6.9563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.367984 | | 2 1 | 3 2 | 27 | | 0.894556 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043651 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040107 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043521 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050806 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042670 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032093 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034692 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028459 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= 0.303289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163584 4.451342 2 0.258153 7.024705 3 0.303289 8.252910 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 -7.662372901559650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4828 % Double Excitation Contribution (+/-): 0.0100 % / 1.5071 % ||T1||/||T2|| : 8.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.626022 | | 2 1 | 2 2 | 26 | | 0.638209 | | 2 1 | 3 2 | 27 | | -0.293714 | | 2 1 | 4 2 | 28 | | -0.276914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035310 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9540 % Double Excitation Contribution (+/-): 0.0073 % / 2.0387 % ||T1||/||T2|| : 6.9192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.756662 | | 2 1 | 2 2 | 26 | | 0.523974 | | 2 1 | 4 2 | 28 | | -0.292368 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030239 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9753 % Double Excitation Contribution (+/-): 0.0071 % / 2.0176 % ||T1||/||T2|| : 6.9563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.367984 | | 2 1 | 3 2 | 27 | | 0.894556 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043651 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040107 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043521 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050806 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042670 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032093 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034692 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028459 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= 0.258153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163583 4.451322 2 0.258152 7.024681 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.707509503127713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4828 % Double Excitation Contribution (+/-): 0.0100 % / 1.5071 % ||T1||/||T2|| : 8.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.626024 | | 2 1 | 2 2 | 26 | | 0.638208 | | 2 1 | 3 2 | 27 | | -0.293714 | | 2 1 | 4 2 | 28 | | -0.276913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035311 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9540 % Double Excitation Contribution (+/-): 0.0073 % / 2.0387 % ||T1||/||T2|| : 6.9192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.756660 | | 2 1 | 2 2 | 26 | | 0.523975 | | 2 1 | 4 2 | 28 | | -0.292369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030238 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028608 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163582 4.451283 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.802080121145603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4828 % Double Excitation Contribution (+/-): 0.0100 % / 1.5071 % ||T1||/||T2|| : 8.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.626024 | | 2 1 | 2 2 | 26 | | 0.638208 | | 2 1 | 3 2 | 27 | | -0.293714 | | 2 1 | 4 2 | 28 | | -0.276913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035311 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024635 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.311622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1829271399 4.9777006853 2 0.2652574754 7.2180230779 3 0.3113892967 8.4733337924 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.782734631342871 @@ 3 2 -7.700404295798975 @@ 3 3 -7.654272474467204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1218 % Double Excitation Contribution : 8.8782 % ||T1||/||T2|| : 3.2037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.702587 | | 3 1 | 2 2 | 26 | | -0.585642 | | 3 1 | 3 2 | 27 | | 0.194845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065998 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087203 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063969 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066229 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190915 Printed all double excitations greater than 0.059593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7433 % Double Excitation Contribution : 8.2567 % ||T1||/||T2|| : 3.3334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.640090 | | 3 1 | 2 2 | 26 | | 0.653047 | | 3 1 | 4 2 | 28 | | -0.270193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061559 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069044 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083085 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068491 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063110 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078205 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191565 Printed all double excitations greater than 0.057469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3924 % Double Excitation Contribution : 8.6076 % ||T1||/||T2|| : 3.2585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085161 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.070305 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079491 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.100341 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123620 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095146 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067375 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.085062 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062092 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.191199 Printed all double excitations greater than 0.058677 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= 0.311389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182927 4.977701 2 0.265257 7.218023 3 0.311389 8.473334 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 -7.654272463472649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1218 % Double Excitation Contribution : 8.8782 % ||T1||/||T2|| : 3.2037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.702587 | | 3 1 | 2 2 | 26 | | -0.585642 | | 3 1 | 3 2 | 27 | | 0.194845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065998 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087203 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063969 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066229 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190915 Printed all double excitations greater than 0.059593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7433 % Double Excitation Contribution : 8.2567 % ||T1||/||T2|| : 3.3334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.640090 | | 3 1 | 2 2 | 26 | | 0.653047 | | 3 1 | 4 2 | 28 | | -0.270193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061559 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069044 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083085 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068491 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063110 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078205 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191565 Printed all double excitations greater than 0.057469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3924 % Double Excitation Contribution : 8.6076 % ||T1||/||T2|| : 3.2585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085161 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.070305 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079491 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.100341 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123620 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095146 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067375 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.085062 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062092 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.191199 Printed all double excitations greater than 0.058677 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= 0.265257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182930 4.977785 2 0.265260 7.218088 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.700401910423435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1218 % Double Excitation Contribution : 8.8782 % ||T1||/||T2|| : 3.2037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.702593 | | 3 1 | 2 2 | 26 | | -0.585637 | | 3 1 | 3 2 | 27 | | 0.194845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065999 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087204 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063968 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066228 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190915 Printed all double excitations greater than 0.059593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7433 % Double Excitation Contribution : 8.2567 % ||T1||/||T2|| : 3.3334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.640085 | | 3 1 | 2 2 | 26 | | 0.653052 | | 3 1 | 4 2 | 28 | | -0.270194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061558 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069043 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083084 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068490 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063111 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078206 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191565 Printed all double excitations greater than 0.057469 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.182930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182936 4.977933 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.782726104044254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1218 % Double Excitation Contribution : 8.8782 % ||T1||/||T2|| : 3.2037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.702593 | | 3 1 | 2 2 | 26 | | -0.585637 | | 3 1 | 3 2 | 27 | | 0.194845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065999 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087204 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063968 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066228 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190915 Printed all double excitations greater than 0.059593 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.303470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1635838091 4.4513418811 2 0.2581531858 7.0247055241 3 0.3032888738 8.2529100725 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.802077962066229 @@ 3 2 -7.707508585396952 @@ 3 3 -7.662372897372742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4828 % Double Excitation Contribution (+/-): 0.0100 % / 1.5071 % ||T1||/||T2|| : 8.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.626022 | | 3 1 | 2 2 | 26 | | 0.638209 | | 3 1 | 3 2 | 27 | | -0.293714 | | 3 1 | 4 2 | 28 | | -0.276914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035310 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9540 % Double Excitation Contribution (+/-): 0.0073 % / 2.0387 % ||T1||/||T2|| : 6.9192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.756662 | | 3 1 | 2 2 | 26 | | 0.523974 | | 3 1 | 4 2 | 28 | | -0.292368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030239 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9753 % Double Excitation Contribution (+/-): 0.0071 % / 2.0176 % ||T1||/||T2|| : 6.9563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.367984 | | 3 1 | 3 2 | 27 | | 0.894556 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043651 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040107 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043521 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050806 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042670 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032093 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034692 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028459 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= 0.303289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163584 4.451342 2 0.258153 7.024705 3 0.303289 8.252910 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 -7.662372901559650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4828 % Double Excitation Contribution (+/-): 0.0100 % / 1.5071 % ||T1||/||T2|| : 8.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.626022 | | 3 1 | 2 2 | 26 | | 0.638209 | | 3 1 | 3 2 | 27 | | -0.293714 | | 3 1 | 4 2 | 28 | | -0.276914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035310 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9540 % Double Excitation Contribution (+/-): 0.0073 % / 2.0387 % ||T1||/||T2|| : 6.9192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.756662 | | 3 1 | 2 2 | 26 | | 0.523974 | | 3 1 | 4 2 | 28 | | -0.292368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030239 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9753 % Double Excitation Contribution (+/-): 0.0071 % / 2.0176 % ||T1||/||T2|| : 6.9563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.367984 | | 3 1 | 3 2 | 27 | | 0.894556 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043651 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040107 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043521 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050806 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042670 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032093 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034692 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028459 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= 0.258153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163583 4.451322 2 0.258152 7.024681 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.707509503127714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4828 % Double Excitation Contribution (+/-): 0.0100 % / 1.5071 % ||T1||/||T2|| : 8.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.626024 | | 3 1 | 2 2 | 26 | | 0.638208 | | 3 1 | 3 2 | 27 | | -0.293714 | | 3 1 | 4 2 | 28 | | -0.276913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035311 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9540 % Double Excitation Contribution (+/-): 0.0073 % / 2.0387 % ||T1||/||T2|| : 6.9192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.756660 | | 3 1 | 2 2 | 26 | | 0.523975 | | 3 1 | 4 2 | 28 | | -0.292369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030238 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028608 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163582 4.451283 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.802080121145603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4828 % Double Excitation Contribution (+/-): 0.0100 % / 1.5071 % ||T1||/||T2|| : 8.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.626024 | | 3 1 | 2 2 | 26 | | 0.638208 | | 3 1 | 3 2 | 27 | | -0.293714 | | 3 1 | 4 2 | 28 | | -0.276913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035311 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024635 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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= 0.585565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3091229755 8.4116640557 2 0.5521921361 15.0259123720 3 0.5845703804 15.9069692185 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.656538795660795 @@ 4 2 -7.413469635148804 @@ 4 3 -7.381091390819023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4452 % Double Excitation Contribution : 8.5548 % ||T1||/||T2|| : 3.2695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.944395 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091476 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.066474 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084359 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100756 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116182 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.092049 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073600 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.077996 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.073623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.191254 Printed all double excitations greater than 0.058497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.9479 % Double Excitation Contribution : 38.0521 % ||T1||/||T2|| : 1.2759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.505454 | | 4 1 | 3 2 | 14 | | 0.577623 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.153689 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.153689 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.218504 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.151848 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.141014 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.151848 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.141014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8775 Printed all single excitations greater than 0.157414 Printed all double excitations greater than 0.123373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8266 % Double Excitation Contribution : 18.1734 % ||T1||/||T2|| : 2.1219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.802931 | | 4 1 | 3 2 | 14 | | 0.411578 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.097190 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.097190 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.104760 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.091029 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.091029 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.086961 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.091597 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.100126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.180916 Printed all double excitations greater than 0.085261 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= 0.584570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309123 8.411665 2 0.552193 15.025930 3 0.584571 15.906976 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 -7.381091151695914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4452 % Double Excitation Contribution : 8.5548 % ||T1||/||T2|| : 3.2695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.944395 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091476 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.066474 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084359 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100756 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116182 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.092049 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073600 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.077996 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.073623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.191254 Printed all double excitations greater than 0.058497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.9482 % Double Excitation Contribution : 38.0518 % ||T1||/||T2|| : 1.2759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.505463 | | 4 1 | 3 2 | 14 | | 0.577619 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.153688 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.153688 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.218503 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.151847 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.141013 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.151847 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.141013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8775 Printed all single excitations greater than 0.157414 Printed all double excitations greater than 0.123372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8262 % Double Excitation Contribution : 18.1738 % ||T1||/||T2|| : 2.1219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.802926 | | 4 1 | 3 2 | 14 | | 0.411584 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.097191 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.097191 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.104762 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.091030 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.091030 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.086961 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.091597 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.100125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.180916 Printed all double excitations greater than 0.085261 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= 0.552193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309125 8.411712 2 0.552213 15.026486 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.413448554246104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4453 % Double Excitation Contribution : 8.5547 % ||T1||/||T2|| : 3.2695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.944395 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091477 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.066474 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084359 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100757 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116182 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.092049 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073600 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.077996 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.073624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.191254 Printed all double excitations greater than 0.058497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.9482 % Double Excitation Contribution : 38.0518 % ||T1||/||T2|| : 1.2759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.505463 | | 4 1 | 3 2 | 14 | | 0.577620 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.153688 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.153688 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.218503 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.151847 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.141014 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.151847 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.141014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8775 Printed all single excitations greater than 0.157414 Printed all double excitations greater than 0.123372 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309138 8.412068 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.656523966788283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4535 % Double Excitation Contribution : 8.5465 % ||T1||/||T2|| : 3.2712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.944439 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091393 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.066429 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084289 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100698 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116121 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.092022 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073566 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.077984 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.073613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.191263 Printed all double excitations greater than 0.058469 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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= 0.588259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3089965526 8.4082239110 2 0.5663706014 15.4117280389 3 0.5880516352 16.0016989799 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.656665218654962 @@ 4 2 -7.399291169845817 @@ 4 3 -7.377610136036656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8694 % Double Excitation Contribution (+/-): 0.0067 % / 2.1239 % ||T1||/||T2|| : 6.7775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.976339 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046608 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.033891 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043155 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050993 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059756 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047256 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.037981 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040045 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029898 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.038093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9837 % Double Excitation Contribution (+/-): 0.0080 % / 2.0084 % ||T1||/||T2|| : 6.9710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.758591 | | 4 1 | 3 2 | 14 | | 0.608909 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035521 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032667 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038740 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043105 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033404 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029982 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029764 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.029321 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8539 % Double Excitation Contribution (+/-): 0.0076 % / 2.1385 % ||T1||/||T2|| : 6.7524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.619562 | | 4 1 | 3 2 | 14 | | 0.766611 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.029482 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032934 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036613 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035463 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032693 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.037672 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.045223 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.036084 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | -0.030355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197842 Printed all double excitations greater than 0.029299 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= 0.588052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308997 8.408224 2 0.566371 15.411728 3 0.588052 16.001699 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 -7.377610140781239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8694 % Double Excitation Contribution (+/-): 0.0067 % / 2.1239 % ||T1||/||T2|| : 6.7775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.976339 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046608 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.033891 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043155 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050993 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059756 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047256 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.037981 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040045 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029898 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.038093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9837 % Double Excitation Contribution (+/-): 0.0080 % / 2.0084 % ||T1||/||T2|| : 6.9710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.758591 | | 4 1 | 3 2 | 14 | | 0.608909 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035521 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032667 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038740 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043105 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033404 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029982 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029764 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.029321 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8539 % Double Excitation Contribution (+/-): 0.0076 % / 2.1385 % ||T1||/||T2|| : 6.7524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.619562 | | 4 1 | 3 2 | 14 | | 0.766611 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.029482 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032934 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036613 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035463 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032693 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.037672 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.045223 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.036084 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | -0.030355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197842 Printed all double excitations greater than 0.029299 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= 0.566371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308996 8.408207 2 0.566370 15.411715 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 -7.399291648727497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8694 % Double Excitation Contribution (+/-): 0.0067 % / 2.1239 % ||T1||/||T2|| : 6.7775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.976339 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046608 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.033891 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043155 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050993 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059756 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047256 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.037981 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040045 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029898 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.038093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9837 % Double Excitation Contribution (+/-): 0.0080 % / 2.0084 % ||T1||/||T2|| : 6.9710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.758591 | | 4 1 | 3 2 | 14 | | 0.608909 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035521 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032667 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038740 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043105 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033404 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029982 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029764 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.029321 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028399 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309005 8.408441 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.656657248762955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8715 % Double Excitation Contribution (+/-): 0.0067 % / 2.1218 % ||T1||/||T2|| : 6.7809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.976350 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046562 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.033866 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043115 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050961 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059723 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047242 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.037965 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040038 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029901 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.038091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029179 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8908496898 Total MP2 energy: -7.9533411885 Total CC2 energy: -7.9534449603 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1522891 | 4.14400 | 33423.586 | 96.43 | | ^1A1 | 2 | 0.2421086 | 6.58811 | 53136.698 | 95.63 | | ^1A1 | 3 | 0.2578846 | 7.01740 | 56599.131 | 95.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1341154 | 3.64947 | 29434.935 | 99.49 | | ^3A1 | 2 | 0.2257016 | 6.14165 | 49535.782 | 99.24 | | ^3A1 | 3 | 0.2536269 | 6.90154 | 55664.663 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1913288 | 5.20632 | 41991.825 | 95.67 | | ^1B1 | 2 | 0.2711295 | 7.37781 | 59506.051 | 95.55 | | ^1B1 | 3 | 0.3196568 | 8.69830 | 70156.551 | 95.84 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1686352 | 4.58880 | 37011.143 | 99.47 | | ^3B1 | 2 | 0.2630265 | 7.15731 | 57727.642 | 98.92 | | ^3B1 | 3 | 0.3104587 | 8.44801 | 68137.801 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1913288 | 5.20632 | 41991.825 | 95.67 | | ^1B2 | 2 | 0.2711295 | 7.37781 | 59506.051 | 95.55 | | ^1B2 | 3 | 0.3196568 | 8.69830 | 70156.551 | 95.84 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1686352 | 4.58880 | 37011.143 | 99.47 | | ^3B2 | 2 | 0.2630265 | 7.15731 | 57727.642 | 98.92 | | ^3B2 | 3 | 0.3104587 | 8.44801 | 68137.801 | 99.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3161904 | 8.60398 | 69395.770 | 95.57 | | ^1A2 | 2 | 0.5748434 | 15.64228 | 126163.539 | 95.18 | | ^1A2 | 3 | 0.5979983 | 16.27236 | 131245.450 | 95.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3170523 | 8.62743 | 69584.926 | 99.09 | | ^3A2 | 2 | 0.5743819 | 15.62973 | 126062.249 | 99.20 | | ^3A2 | 3 | 0.5970718 | 16.24715 | 131042.112 | 99.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8011558966 2 ^1A1 -7.7113363490 3 ^1A1 -7.6955603438 1 ^3A1 -7.8193295273 2 ^3A1 -7.7277433296 3 ^3A1 -7.6998180893 1 ^1B1 -7.7621161242 2 ^1B1 -7.6823154383 3 ^1B1 -7.6337881900 1 ^3B1 -7.7848097849 2 ^3B1 -7.6904184665 3 ^3B1 -7.6429862921 1 ^1B2 -7.7621161242 2 ^1B2 -7.6823154383 3 ^1B2 -7.6337881900 1 ^3B2 -7.7848097849 2 ^3B2 -7.6904184665 3 ^3B2 -7.6429862921 1 ^1A2 -7.6372545633 2 ^1A2 -7.3786015763 3 ^1A2 -7.3554466841 1 ^3A2 -7.6363927071 2 ^3A2 -7.3790630865 3 ^3A2 -7.3563731588 Total SCF energy: -7.8908496898 Total RSTAR energy: -7.9534449603 Total CCSD energy: -7.9654396306 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1442299 | 3.92469 | 31654.797 | 91.99 | | ^1A1 | 2 | 0.2353966 | 6.40547 | 51663.579 | 91.59 | | ^1A1 | 3 | 0.2528077 | 6.87925 | 55484.871 | 92.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1311960 | 3.57003 | 28794.200 | 98.84 | | ^3A1 | 2 | 0.2213551 | 6.02338 | 48581.825 | 98.36 | | ^3A1 | 3 | 0.2490615 | 6.77731 | 54662.691 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1832503 | 4.98649 | 40218.792 | 91.33 | | ^1B1 | 2 | 0.2654995 | 7.22461 | 58270.408 | 91.93 | | ^1B1 | 3 | 0.3116216 | 8.47966 | 68393.036 | 91.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1637104 | 4.45479 | 35930.278 | 98.52 | | ^3B1 | 2 | 0.2583424 | 7.02985 | 56699.594 | 98.00 | | ^3B1 | 3 | 0.3034698 | 8.25783 | 66603.914 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1832503 | 4.98649 | 40218.792 | 91.33 | | ^1B2 | 2 | 0.2654995 | 7.22461 | 58270.408 | 91.93 | | ^1B2 | 3 | 0.3116216 | 8.47966 | 68393.036 | 91.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1637104 | 4.45479 | 35930.278 | 98.52 | | ^3B2 | 2 | 0.2583424 | 7.02985 | 56699.594 | 98.00 | | ^3B2 | 3 | 0.3034698 | 8.25783 | 66603.914 | 98.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3093596 | 8.41810 | 67896.586 | 91.63 | | ^1A2 | 2 | 0.5549534 | 15.10105 | 121798.201 | 68.58 | | ^1A2 | 3 | 0.5855650 | 15.93403 | 128516.667 | 84.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3091850 | 8.41335 | 67858.270 | 97.92 | | ^3A2 | 2 | 0.5665508 | 15.41663 | 124343.531 | 98.03 | | ^3A2 | 3 | 0.5882595 | 16.00735 | 129108.027 | 97.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8212097613 2 ^1A1 -7.7300430407 3 ^1A1 -7.7126319524 1 ^3A1 -7.8342436023 2 ^3A1 -7.7440845479 3 ^3A1 -7.7163780813 1 ^1B1 -7.7821893311 2 ^1B1 -7.6999401149 3 ^1B1 -7.6538180278 1 ^3B1 -7.8017292360 2 ^3B1 -7.7070972672 3 ^3B1 -7.6619698653 1 ^1B2 -7.7821893311 2 ^1B2 -7.6999401149 3 ^1B2 -7.6538180278 1 ^3B2 -7.8017292360 2 ^3B2 -7.7070972672 3 ^3B2 -7.6619698653 1 ^1A2 -7.6560800183 2 ^1A2 -7.4104861908 3 ^1A2 -7.3798746025 1 ^3A2 -7.6562546010 2 ^3A2 -7.3988888125 3 ^3A2 -7.3771801713 Total SCF energy: -7.8908496898 Total RSTAR energy: -7.9654396306 Total CC3 energy: -7.9656617712 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1438274 | 3.91374 | 31566.464 | 91.73 | | ^1A1 | 2 | 0.2351365 | 6.39839 | 51606.492 | 91.42 | | ^1A1 | 3 | 0.2525722 | 6.87284 | 55433.185 | 92.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1311740 | 3.56943 | 28789.363 | 98.81 | | ^3A1 | 2 | 0.2212187 | 6.01967 | 48551.885 | 98.32 | | ^3A1 | 3 | 0.2488744 | 6.77222 | 54621.627 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1829357 | 4.97793 | 40149.738 | 91.12 | | ^1B1 | 2 | 0.2652599 | 7.21809 | 58217.810 | 91.74 | | ^1B1 | 3 | 0.3113893 | 8.47333 | 68342.053 | 91.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1635817 | 4.45128 | 35902.022 | 98.48 | | ^3B1 | 2 | 0.2581523 | 7.02468 | 56657.873 | 97.95 | | ^3B1 | 3 | 0.3032889 | 8.25291 | 66564.212 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1829357 | 4.97793 | 40149.738 | 91.12 | | ^1B2 | 2 | 0.2652599 | 7.21809 | 58217.810 | 91.74 | | ^1B2 | 3 | 0.3113893 | 8.47333 | 68342.053 | 91.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1635817 | 4.45128 | 35902.022 | 98.48 | | ^3B2 | 2 | 0.2581523 | 7.02468 | 56657.873 | 97.95 | | ^3B2 | 3 | 0.3032889 | 8.25291 | 66564.212 | 97.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3091378 | 8.41207 | 67847.905 | 91.45 | | ^1A2 | 2 | 0.5522132 | 15.02649 | 121196.791 | 61.95 | | ^1A2 | 3 | 0.5845706 | 15.90698 | 128298.420 | 81.83 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3090045 | 8.40844 | 67818.653 | 97.87 | | ^3A2 | 2 | 0.5663701 | 15.41172 | 124303.873 | 97.98 | | ^3A2 | 3 | 0.5880516 | 16.00170 | 129062.414 | 97.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8218343784 2 ^1A1 -7.7305252922 3 ^1A1 -7.7130895947 1 ^3A1 -7.8344877820 2 ^3A1 -7.7444431049 3 ^3A1 -7.7167873264 1 ^1B1 -7.7827261040 2 ^1B1 -7.7004019104 3 ^1B1 -7.6542724635 1 ^3B1 -7.8020801211 2 ^3B1 -7.7075095031 3 ^3B1 -7.6623729016 1 ^1B2 -7.7827261040 2 ^1B2 -7.7004019104 3 ^1B2 -7.6542724635 1 ^3B2 -7.8020801211 2 ^3B2 -7.7075095031 3 ^3B2 -7.6623729016 1 ^1A2 -7.6565239668 2 ^1A2 -7.4134485542 3 ^1A2 -7.3810911517 1 ^3A2 -7.6566572488 2 ^3A2 -7.3992916487 3 ^3A2 -7.3776101408 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2085.988 533.135 Date and time (Linux) : Sat Jan 18 07:30:54 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 34 minutes 49 seconds Total wall time used in DALTON: 8 minutes 54 seconds Date and time (Linux) : Sat Jan 18 07:30:54 2020 Host name : nazare094.cluster