************************************************************************ *************** 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 1.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 -0.20096637 Isotope 1 1 : 0.00000000 0.00000000 1.39903363 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-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 -0.2009663714 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3990336286 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.631736 0.000000 1.000000 0.000000 IC 0.631736 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 799984.68 MHz ( 26.684616 cm-1) @ Nuclear repulsion energy : 1.875000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 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 0.79613451 2.02357196 6.74990951 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 1.33 seconds Total CPU time used in HERMIT: 1.49 seconds Total wall time used in HERMIT: 0.38 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.546277 -0.531719 -0.157485 -0.068519 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : 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 -7.74229183693 1.09D+00 -7.74D+00 2 0 0 0 Virial theorem: -V/T = 1.876917 @ MULPOP Li 0.57; H -0.57; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.78240964705 1.92D-01 -4.01D-02 2 0 0 0 Virial theorem: -V/T = 1.910242 @ MULPOP Li 0.26; H -0.26; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.78759687911 5.90D-02 -5.19D-03 2 0 0 0 Virial theorem: -V/T = 1.914030 @ MULPOP Li 0.25; H -0.25; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.78882580085 2.07D-02 -1.23D-03 2 0 0 0 Virial theorem: -V/T = 1.915229 @ MULPOP Li 0.28; H -0.28; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.78908412676 4.39D-03 -2.58D-04 2 0 0 0 Virial theorem: -V/T = 1.915643 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 6 -7.78909858606 5.88D-04 -1.45D-05 2 0 0 0 Virial theorem: -V/T = 1.915702 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 7 -7.78909880278 6.05D-05 -2.17D-07 2 0 0 0 Virial theorem: -V/T = 1.915718 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 8 -7.78909880396 7.23D-06 -1.18D-09 2 0 0 0 Virial theorem: -V/T = 1.915718 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 9 -7.78909880398 1.24D-06 -1.39D-11 2 0 0 0 Virial theorem: -V/T = 1.915718 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 10 -7.78909880398 3.39D-07 -5.13D-13 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -7.789098803976 3.39D-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 -2.46081534 -0.31575559 0.00154783 0.04908894 0.05952404 0.14718596 0.17211740 0.18224653 0.19076222 0.35661065 0.39063821 0.44466821 0.46366731 0.47342317 0.51020337 0.68763251 0.80427214 0.93147617 1.00422164 1.01781599 1.13530607 1.22900518 2 B1 0.03172858 0.10472906 0.17886512 0.28140201 0.45547977 0.49640723 0.50427160 0.64538603 0.98513756 1.19795995 1.25530505 1.26102242 1.33525611 1.36033412 1.71925869 1.98726649 2.77205468 3.62547552 4.30418207 5.34895583 3 B2 0.03172858 0.10472906 0.17886512 0.28140201 0.45547977 0.49640723 0.50427160 0.64538603 0.98513756 1.19795995 1.25530505 1.26102242 1.33525611 1.36033412 1.71925869 1.98726649 2.77205468 3.62547552 4.30418207 5.34895583 4 A2 0.17211740 0.46366731 0.51020337 1.00422164 1.22900518 1.25536862 1.33529967 1.98212379 3.09403927 6.36435118 8.89835640 E(LUMO) : 0.00154783 au (symmetry 1) - E(HOMO) : -0.31575559 au (symmetry 1) ------------------------------------------ gap : 0.31730341 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.238 0.325 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.789098803976 @ Nuclear repulsion: 1.875000000000 @ Electronic energy: -9.664098803976 @ Final gradient norm: 0.000000338922 Date and time (Linux) : Sat Jan 18 07:22:01 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 0.9907 0.0009 0.0075 -0.0163 0.0459 0.0130 -0.0000 2 Li :s 0.0030 0.3670 0.0605 0.0186 -0.0150 0.0991 -0.0000 3 Li :s 0.0081 -0.0071 12.2650 -15.5511 37.1551 39.2984 -0.0000 4 Li :s 0.0013 0.3772 -20.1268 35.8373 -58.9422 -73.3723 0.0000 5 Li :s 0.0000 0.0095 2.7241 -4.0417 5.4989 4.7400 -0.0000 6 Li :pz 0.0007 0.1561 -0.0472 0.0254 0.0567 0.0070 -0.0000 7 Li :pz -0.0134 0.0831 -0.0061 2.5525 1.1654 -6.0457 0.0000 8 Li :pz -0.0006 0.0500 0.1954 1.4254 1.8694 -1.0304 0.0000 9 Li :pz 0.0001 0.0020 -0.5629 -1.3491 -1.0663 0.6351 -0.0000 10 Li :dxx -0.0012 -0.0035 -0.0211 -0.0299 -0.0554 -0.0083 -0.4128 11 Li :dyy -0.0012 -0.0035 -0.0211 -0.0299 -0.0554 -0.0083 0.4128 12 Li :dzz 0.0001 0.0105 -0.0534 0.1550 -0.1506 -0.5047 0.0000 13 Li :dxx -0.0051 -0.0034 0.2008 -0.4294 0.3134 2.2874 1.8491 14 Li :dyy -0.0051 -0.0034 0.2008 -0.4294 0.3134 2.2874 -1.8491 15 Li :dzz 0.0007 0.0069 0.2369 -0.5239 0.7781 1.4938 -0.0000 16 Li :dxx -0.0001 -0.0311 2.2086 -4.0038 6.5329 8.4009 -0.9125 17 Li :dyy -0.0001 -0.0311 2.2086 -4.0038 6.5329 8.4009 0.9125 18 Li :dzz -0.0009 -0.0280 2.3866 -3.6489 6.8460 9.9064 -0.0000 19 Li :fxxz 0.0007 0.0058 0.0213 -0.0909 0.0240 0.4192 -0.0144 20 Li :fyyz 0.0007 0.0058 0.0213 -0.0909 0.0240 0.4192 0.0144 21 Li :fzzz 0.0007 0.0095 0.0083 -0.0650 0.0058 0.2205 -0.0000 22 Li :fxxz 0.0009 0.0033 0.0270 -0.1924 -0.0069 0.8878 0.0411 23 Li :fyyz 0.0009 0.0033 0.0270 -0.1924 -0.0069 0.8878 -0.0411 24 Li :fzzz 0.0008 0.0034 0.0576 -0.1332 0.0896 0.9515 -0.0000 25 Li :g500 0.0004 0.0000 -0.0072 -0.0005 -0.0109 -0.0576 -0.1406 26 Li :g500 0.0008 0.0000 -0.0144 -0.0010 -0.0218 -0.1153 -0.0000 27 Li :g500 0.0001 -0.0006 -0.0151 0.0246 -0.0473 -0.0974 -0.1411 28 Li :g500 0.0004 0.0000 -0.0072 -0.0005 -0.0109 -0.0576 0.1406 29 Li :g500 0.0001 -0.0006 -0.0151 0.0246 -0.0473 -0.0974 0.1411 30 Li :g500 -0.0003 0.0001 -0.0067 0.0308 -0.0304 -0.0528 0.0000 31 H :s 0.1403 0.9048 -0.1290 0.1286 0.1497 0.1440 0.0000 32 H :s -0.0254 -0.0303 0.0469 -0.0080 0.0807 0.2765 -0.0000 33 H :s -0.0532 -0.1477 0.1009 -1.6151 -0.4298 5.6687 -0.0000 34 H :s -0.0370 -0.0453 -1.5336 -2.9079 -4.8982 -7.5947 0.0000 35 H :pz -0.0117 -0.0054 0.0134 -0.0358 0.0093 0.1562 -0.0000 36 H :pz 0.0233 0.0019 -0.0484 0.1408 -0.0427 -0.6376 0.0000 37 H :pz -0.0033 -0.0226 -0.0363 0.2316 -0.0203 -0.8938 0.0000 41 H :dxx -0.0012 -0.0002 0.0074 0.0080 0.0180 0.0205 0.0016 42 H :dyy -0.0012 -0.0002 0.0074 0.0080 0.0180 0.0205 -0.0016 43 H :dzz -0.0022 0.0034 0.0078 -0.0089 0.0159 0.0627 -0.0000 44 H :fxxz -0.0026 -0.0017 0.0044 -0.0125 0.0033 0.0540 0.0001 45 H :fyyz -0.0026 -0.0017 0.0044 -0.0125 0.0033 0.0540 -0.0001 46 H :fzzz -0.0031 -0.0020 0.0047 -0.0125 0.0037 0.0551 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0706 -0.0427 0.0243 0.1342 0.0248 2 Li :s 0.2694 -0.1200 -0.1151 0.3855 -0.1210 3 Li :s 45.9708 -45.7120 74.9849 -15.1014 34.8149 4 Li :s -85.0571 47.1204-120.6920 54.5915 -52.1501 5 Li :s 5.7717 -2.3491 4.9845 -3.2056 2.6895 6 Li :pz -0.0233 0.0923 -0.0091 0.0452 0.0501 7 Li :pz -0.0652 -4.7109 -14.6870 0.1879 8.3007 8 Li :pz -0.8502 -5.3632 2.3941 3.6378 0.7165 9 Li :pz 0.1365 1.3644 -0.1146 -0.5458 -0.2753 10 Li :dxx 0.0696 0.0915 0.5490 0.0987 0.3200 11 Li :dyy 0.0696 0.0915 0.5490 0.0987 0.3200 12 Li :dzz -0.0248 0.4089 -2.7920 -2.0455 0.3685 13 Li :dxx -0.6005 -0.3912 4.1122 0.7569 -4.0573 14 Li :dyy -0.6005 -0.3912 4.1122 0.7569 -4.0573 15 Li :dzz 0.5116 -1.9015 9.6162 7.9510 -0.0679 16 Li :dxx 10.0428 -5.6566 15.9358 -6.1279 6.6760 17 Li :dyy 10.0428 -5.6566 15.9358 -6.1279 6.6760 18 Li :dzz 8.6679 -7.5624 18.6324 -4.9750 5.0675 19 Li :fxxz -0.0698 -0.0421 1.2073 0.2061 -0.4896 20 Li :fyyz -0.0698 -0.0421 1.2073 0.2061 -0.4896 21 Li :fzzz -0.0012 0.0477 0.5307 -0.0266 -0.2187 22 Li :fxxz -0.2551 -0.0489 2.9895 1.1110 -1.1694 23 Li :fyyz -0.2551 -0.0489 2.9895 1.1110 -1.1694 24 Li :fzzz -0.3027 -0.4022 3.3313 1.2138 -1.2532 25 Li :g500 0.0456 0.0218 0.0292 0.0274 0.1880 26 Li :g500 0.0912 0.0436 0.0584 0.0549 0.3761 27 Li :g500 0.0133 0.1219 -0.5073 -0.5426 0.1420 28 Li :g500 0.0456 0.0218 0.0292 0.0274 0.1880 29 Li :g500 0.0133 0.1219 -0.5073 -0.5426 0.1420 30 Li :g500 -0.0263 0.0870 -0.5820 -0.5945 -0.0195 31 H :s 0.0459 0.2247 -0.2231 0.2767 0.3205 32 H :s -0.0495 -0.2438 0.5403 -0.2244 -0.2854 33 H :s -1.2794 0.9835 19.0569 6.7654 -7.6452 34 H :s 6.7151 22.3685 -42.9925 -31.3102 7.7813 35 H :pz -0.0117 -0.0030 0.2901 -0.0940 -0.1689 36 H :pz 0.0526 0.0096 -1.2449 0.2928 0.6836 37 H :pz 0.0799 -0.0462 -2.7817 -0.5818 0.9896 41 H :dxx -0.0034 -0.0530 0.0204 -0.0549 -0.0156 42 H :dyy -0.0034 -0.0530 0.0204 -0.0549 -0.0156 43 H :dzz 0.0034 -0.0288 0.1245 -0.0557 -0.0438 44 H :fxxz -0.0038 0.0005 0.0971 -0.0365 -0.0580 45 H :fyyz -0.0038 0.0005 0.0971 -0.0365 -0.0580 46 H :fzzz -0.0041 -0.0011 0.1004 -0.0355 -0.0604 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0191 -0.0674 -0.0225 -0.1122 -0.0232 0.0000 0.0365 2 Li :px -0.1702 -0.4235 -0.5204 0.3582 0.9594 -0.0000 -0.0473 3 Li :px -0.5741 -2.2228 -0.3638 2.9713 0.1980 0.0000 0.1517 4 Li :px 1.2783 1.3189 0.1317 -0.9947 -0.0424 0.0000 -0.0446 5 Li :dxz -0.1769 -0.0966 -0.9674 0.4907 1.8586 -0.0000 -1.0651 6 Li :dxz 0.4359 -0.2905 3.8237 -0.1004 -7.7074 0.0000 4.5614 7 Li :dxz -0.1799 0.3066 -1.7983 -0.0098 1.5590 -0.0000 -0.9534 8 Li :fxxx 0.0123 0.0159 0.0335 -0.0495 0.0132 0.0830 0.1180 9 Li :fxyy 0.0123 0.0159 0.0335 -0.0495 0.0132 -0.2491 0.1180 10 Li :fxzz -0.0400 -0.0875 -0.0735 0.2499 -0.0433 -0.0000 -0.2323 11 Li :fxxx 0.0578 0.1373 0.0393 -0.3834 -0.2454 -0.2637 -0.2099 12 Li :fxyy 0.0578 0.1373 0.0393 -0.3834 -0.2454 0.7911 -0.2099 13 Li :fxzz 0.0576 0.1247 0.1221 -0.3952 0.4525 0.0000 0.6794 14 Li :g500 -0.0374 0.0160 -0.2947 0.0310 0.6310 0.0070 -0.2936 15 Li :g500 -0.0374 0.0160 -0.2947 0.0310 0.6310 -0.0211 -0.2936 16 Li :g500 -0.0515 -0.0129 -0.3177 0.1101 0.6616 -0.0000 -0.3309 17 H :px 0.0048 0.0075 -0.0198 -0.0130 -0.2994 0.0000 -0.3741 18 H :px -0.0153 -0.0394 0.0612 0.0336 1.1240 -0.0000 1.4374 19 H :px 0.2246 0.4421 0.2841 -1.2326 -1.1324 0.0000 -0.4465 21 H :dxz -0.0101 -0.0227 -0.0069 0.0631 -0.0103 -0.0000 -0.0279 22 H :fxxx 0.0015 0.0034 -0.0074 -0.0037 -0.1085 -0.0013 -0.1401 23 H :fxyy 0.0015 0.0034 -0.0074 -0.0037 -0.1085 0.0039 -0.1401 24 H :fxzz 0.0015 0.0030 -0.0071 -0.0034 -0.1119 0.0000 -0.1391 Orbital 8 9 10 1 Li :px 0.3074 0.0226 0.0934 2 Li :px 4.6992 -3.0812 -2.8927 3 Li :px 2.6341 -0.1981 -0.2586 4 Li :px -0.6829 0.0335 0.0542 5 Li :dxz 1.3608 -3.9338 -0.9041 6 Li :dxz -1.3202 12.4665 -0.1205 7 Li :dxz 0.1229 -1.5005 0.0377 8 Li :fxxx -0.1427 0.1535 0.3090 9 Li :fxyy -0.1427 0.1535 0.3090 10 Li :fxzz 0.6168 -0.1964 -0.6673 11 Li :fxxx -0.8958 0.2914 0.2149 12 Li :fxyy -0.8958 0.2914 0.2149 13 Li :fxzz -0.9569 0.2076 0.5158 14 Li :g500 0.1352 -1.1817 0.2673 15 Li :g500 0.1352 -1.1817 0.2673 16 Li :g500 0.3414 -1.3455 -0.3970 17 H :px -0.0014 0.1372 -0.8410 18 H :px 0.0398 -0.5863 3.1650 19 H :px -2.9663 2.1588 0.9562 20 H :dxz -0.0171 -0.0021 -0.0097 21 H :dxz 0.1354 0.0014 0.0044 22 H :fxxx -0.0017 0.0505 -0.3081 23 H :fxyy -0.0017 0.0505 -0.3081 24 H :fxzz -0.0006 0.0502 -0.3075 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0191 -0.0674 -0.0225 -0.1122 -0.0232 -0.0000 0.0365 2 Li :py -0.1702 -0.4235 -0.5204 0.3582 0.9594 0.0000 -0.0473 3 Li :py -0.5741 -2.2228 -0.3638 2.9713 0.1980 0.0000 0.1517 4 Li :py 1.2783 1.3189 0.1317 -0.9947 -0.0424 0.0000 -0.0446 5 Li :dyz -0.1769 -0.0966 -0.9674 0.4907 1.8586 0.0000 -1.0651 6 Li :dyz 0.4359 -0.2905 3.8237 -0.1004 -7.7074 -0.0000 4.5614 7 Li :dyz -0.1799 0.3066 -1.7983 -0.0098 1.5590 -0.0000 -0.9534 8 Li :fxxy 0.0123 0.0159 0.0335 -0.0495 0.0132 -0.2491 0.1180 9 Li :fyyy 0.0123 0.0159 0.0335 -0.0495 0.0132 0.0830 0.1180 10 Li :fyzz -0.0400 -0.0875 -0.0735 0.2499 -0.0433 0.0000 -0.2323 11 Li :fxxy 0.0578 0.1373 0.0393 -0.3834 -0.2454 0.7911 -0.2099 12 Li :fyyy 0.0578 0.1373 0.0393 -0.3834 -0.2454 -0.2637 -0.2099 13 Li :fyzz 0.0576 0.1247 0.1221 -0.3952 0.4525 -0.0000 0.6794 14 Li :g500 -0.0374 0.0160 -0.2947 0.0310 0.6310 -0.0211 -0.2936 15 Li :g500 -0.0374 0.0160 -0.2947 0.0310 0.6310 0.0070 -0.2936 16 Li :g500 -0.0515 -0.0129 -0.3177 0.1101 0.6616 0.0000 -0.3309 17 H :py 0.0048 0.0075 -0.0198 -0.0130 -0.2994 0.0000 -0.3741 18 H :py -0.0153 -0.0394 0.0612 0.0336 1.1240 -0.0000 1.4374 19 H :py 0.2246 0.4421 0.2841 -1.2326 -1.1324 -0.0000 -0.4465 21 H :dyz -0.0101 -0.0227 -0.0069 0.0631 -0.0103 0.0000 -0.0279 22 H :fxxy 0.0015 0.0034 -0.0074 -0.0037 -0.1085 0.0039 -0.1401 23 H :fyyy 0.0015 0.0034 -0.0074 -0.0037 -0.1085 -0.0013 -0.1401 24 H :fyzz 0.0015 0.0030 -0.0071 -0.0034 -0.1119 0.0000 -0.1391 Orbital 8 9 10 1 Li :py 0.3074 0.0226 0.0934 2 Li :py 4.6992 -3.0812 -2.8927 3 Li :py 2.6341 -0.1981 -0.2586 4 Li :py -0.6829 0.0335 0.0542 5 Li :dyz 1.3608 -3.9338 -0.9041 6 Li :dyz -1.3202 12.4665 -0.1205 7 Li :dyz 0.1229 -1.5005 0.0377 8 Li :fxxy -0.1427 0.1535 0.3090 9 Li :fyyy -0.1427 0.1535 0.3090 10 Li :fyzz 0.6168 -0.1964 -0.6673 11 Li :fxxy -0.8958 0.2914 0.2149 12 Li :fyyy -0.8958 0.2914 0.2149 13 Li :fyzz -0.9569 0.2076 0.5158 14 Li :g500 0.1352 -1.1817 0.2673 15 Li :g500 0.1352 -1.1817 0.2673 16 Li :g500 0.3414 -1.3455 -0.3970 17 H :py -0.0014 0.1372 -0.8410 18 H :py 0.0398 -0.5863 3.1650 19 H :py -2.9663 2.1588 0.9562 20 H :dyz -0.0171 -0.0021 -0.0097 21 H :dyz 0.1354 0.0014 0.0044 22 H :fxxy -0.0017 0.0505 -0.3081 23 H :fyyy -0.0017 0.0505 -0.3081 24 H :fyzz -0.0006 0.0502 -0.3075 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8256 -1.6162 -0.9673 3.0688 0.1132 0.0000 0.3473 2 Li :dxy 3.6981 7.5862 4.3128 -11.4912 0.1912 0.0000 -0.7218 3 Li :dxy -1.8249 -1.5991 -0.8495 1.4355 -0.0172 0.0000 0.0819 4 Li :fxyz -0.0289 0.2302 -0.4398 -0.1676 0.1610 0.0000 1.7321 5 Li :fxyz 0.0822 -0.6885 1.1389 0.0901 0.0000 -0.0000 -1.0659 6 Li :g500 -0.2811 -0.5782 -0.3122 1.0763 -0.1400 0.2887 0.0593 7 Li :g500 -0.2811 -0.5782 -0.3122 1.0763 -0.1400 -0.2887 0.0593 8 Li :g500 -0.2822 -0.5469 -0.3755 1.0680 0.6824 -0.0000 0.1024 9 H :dxy -0.0009 0.0063 -0.0113 -0.0007 0.0370 0.0000 0.0315 10 H :dxy 0.0033 -0.0462 0.0874 0.0261 -0.2632 0.0000 -0.2177 11 H :fxyz 0.0003 0.0044 -0.0068 -0.0070 -0.0015 -0.0000 0.0142 Orbital 8 9 10 1 Li :dxy -0.8003 0.8246 0.0625 2 Li :dxy 9.9391 0.4701 1.7423 3 Li :dxy -0.9588 -0.0330 -0.1616 4 Li :fxyz 0.0089 1.1173 0.1589 5 Li :fxyz -0.0042 -0.4362 -0.1126 6 Li :g500 -1.0988 -0.1189 -0.1963 7 Li :g500 -1.0988 -0.1189 -0.1963 8 Li :g500 -1.1005 0.2375 -0.2373 9 H :dxy 0.0030 0.1647 -0.0927 10 H :dxy -0.0367 -1.7760 -0.1046 11 H :fxyz 0.0158 0.0150 1.0414 Total CPU time used in SIRIUS : 1.30 seconds Total wall time used in SIRIUS : 0.34 seconds Date and time (Linux) : Sat Jan 18 07:22:01 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 : -7.8541052633205357 Iter. 1: Coupled cluster CC2 energy : -7.8541016734661664 Iter. 2: Coupled cluster CC2 energy : -7.8542274922368440 Iter. 3: Coupled cluster CC2 energy : -7.8542311552549400 Iter. 4: Coupled cluster CC2 energy : -7.8542279439012370 Iter. 5: Coupled cluster CC2 energy : -7.8542284749602178 Iter. 6: Coupled cluster CC2 energy : -7.8542285662190263 Iter. 7: Coupled cluster CC2 energy : -7.8542285098675446 Iter. 8: Coupled cluster CC2 energy : -7.8542285163226691 CC2 energy converged to within 0.10D-07 is -7.854228516323 Final 2-norm of the CC vector function: 7.31800381D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7890988040 Total MP2 energy: -7.8541052633 Total CC2 energy: -7.8542285163 +--------------------------------------------+ ! 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 0.1395673677 3.7978212665 2 0.2357437392 6.4149134633 3 0.2490522123 6.7770554368 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.714661148593017 @@ 1 2 -7.618484777090873 @@ 1 3 -7.605176304040510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5718 % Double Excitation Contribution : 3.4282 % ||T1||/||T2|| : 5.3075 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 | | 0.795261 | | 1 1 | 3 2 | 47 | | -0.516793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.056197 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.040465 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.074218 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.060897 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.055918 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.046713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.037031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4139 % Double Excitation Contribution : 4.5861 % ||T1||/||T2|| : 4.5613 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 | | -0.238936 | | 1 1 | 2 2 | 46 | | 0.857237 | | 1 1 | 3 2 | 47 | | -0.273363 | | 1 1 | 6 2 | 50 | | 0.227465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.083918 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.061920 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.084215 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.076499 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.064971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195360 Printed all double excitations greater than 0.042830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8380 % Double Excitation Contribution : 4.1620 % ||T1||/||T2|| : 4.7987 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 | | 0.514924 | | 1 1 | 2 2 | 46 | | 0.382742 | | 1 1 | 3 2 | 47 | | 0.678366 | | 1 1 | 7 2 | 51 | | 0.248958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.052677 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.056050 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.046271 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.065526 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.042547 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.060080 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.061637 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.044912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195794 Printed all double excitations greater than 0.040802 -------------------------- 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 0.1203793702 3.2756892933 2 0.2188012106 5.9538838075 3 0.2449363496 6.6650571167 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.733849146127660 @@ 1 2 -7.635427305712851 @@ 1 3 -7.609292166696772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4986 % Double Excitation Contribution (+/-): 0.0119 % / 0.4895 % ||T1||/||T2|| : 14.0874 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 | | 0.755410 | | 1 1 | 3 2 | 47 | | -0.530709 | | 1 1 | 7 2 | 51 | | -0.259630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.016817 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.026344 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.020031 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.014183 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021686 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.016483 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.015286 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.015226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2157 % Double Excitation Contribution (+/-): 0.0064 % / 0.7779 % ||T1||/||T2|| : 11.2473 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 | | 0.829393 | | 1 1 | 4 2 | 48 | | 0.325496 | | 1 1 | 6 2 | 50 | | 0.240391 | | 1 1 | 7 2 | 51 | | 0.255445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.035713 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.017751 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.024778 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.027995 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.028472 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.029908 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.018443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8173 % Double Excitation Contribution (+/-): 0.0089 % / 1.1738 % ||T1||/||T2|| : 9.1406 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 | | 0.618256 | | 1 1 | 3 2 | 47 | | 0.696772 | | 1 1 | 6 2 | 50 | | -0.209499 | | 1 1 | 7 2 | 51 | | 0.239169 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022410 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.049331 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033268 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.035955 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.026060 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.025014 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.030602 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.023866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021751 ******************************************************************************* -------------------------- 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 0.1820772449 4.9545738661 2 0.2629344358 7.1548099557 3 0.3131530130 8.5213269519 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.672151271449769 @@ 2 2 -7.591294080482548 @@ 2 3 -7.541075503372356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6569 % Double Excitation Contribution : 4.3431 % ||T1||/||T2|| : 4.6931 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 | | 0.716175 | | 2 1 | 2 2 | 26 | | -0.608154 | | 2 1 | 4 2 | 28 | | -0.201265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060252 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.045746 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.045469 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065727 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055698 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048692 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.048402 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195609 Printed all double excitations greater than 0.041680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4157 % Double Excitation Contribution : 4.5843 % ||T1||/||T2|| : 4.5622 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 | | 0.653727 | | 2 1 | 2 2 | 26 | | 0.661605 | | 2 1 | 4 2 | 28 | | 0.286683 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061319 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.058943 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.068617 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059718 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.053419 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.047558 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.044330 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.053169 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.051648 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.195362 Printed all double excitations greater than 0.042822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6848 % Double Excitation Contribution : 4.3152 % ||T1||/||T2|| : 4.7089 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 | | 0.951872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.061623 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.062399 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.047113 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.081466 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.082124 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.068209 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.046862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195637 Printed all double excitations greater than 0.041546 ******************************************************************************* -------------------------- 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 0.1570457666 4.2734326946 2 0.2546560111 6.9295425586 3 0.3046876501 8.2909727107 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.697182749683791 @@ 2 2 -7.599572505254457 @@ 2 3 -7.549540866230187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4804 % Double Excitation Contribution (+/-): 0.0090 % / 0.5105 % ||T1||/||T2|| : 13.8373 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 | | -0.601042 | | 2 1 | 2 2 | 26 | | 0.655225 | | 2 1 | 3 2 | 27 | | 0.282079 | | 2 1 | 4 2 | 28 | | 0.313371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016966 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015482 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021119 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.019728 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018301 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.017176 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.015918 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8678 % Double Excitation Contribution (+/-): 0.0078 % / 1.1244 % ||T1||/||T2|| : 9.3446 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 | | 0.784845 | | 2 1 | 2 2 | 26 | | 0.489028 | | 2 1 | 4 2 | 28 | | 0.301268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033980 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029010 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.027483 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039345 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037089 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.032183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0989 % Double Excitation Contribution (+/-): 0.0078 % / 0.8932 % ||T1||/||T2|| : 10.4870 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 | | -0.372525 | | 2 1 | 3 2 | 27 | | 0.901147 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019972 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031274 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.023127 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.024450 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.033379 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029608 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.030560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018985 ******************************************************************************* -------------------------- 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 0.1820772449 4.9545738661 2 0.2629344358 7.1548099557 3 0.3131530130 8.5213269519 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.672151271449764 @@ 3 2 -7.591294080482543 @@ 3 3 -7.541075503372346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6569 % Double Excitation Contribution : 4.3431 % ||T1||/||T2|| : 4.6931 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 | | 0.716175 | | 3 1 | 2 2 | 26 | | -0.608154 | | 3 1 | 4 2 | 28 | | -0.201265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060252 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.045746 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.045469 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065727 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055698 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048692 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.048402 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195609 Printed all double excitations greater than 0.041680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4157 % Double Excitation Contribution : 4.5843 % ||T1||/||T2|| : 4.5622 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 | | 0.653727 | | 3 1 | 2 2 | 26 | | 0.661605 | | 3 1 | 4 2 | 28 | | 0.286683 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061319 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.058943 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.068617 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059718 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.053419 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.047558 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.044330 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.053169 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.051648 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.195362 Printed all double excitations greater than 0.042822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6848 % Double Excitation Contribution : 4.3152 % ||T1||/||T2|| : 4.7089 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 | | 0.951872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.061623 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.062399 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.047113 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.081466 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.082124 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.068209 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.046862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195637 Printed all double excitations greater than 0.041546 ******************************************************************************* -------------------------- 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 0.1570457666 4.2734326946 2 0.2546560111 6.9295425586 3 0.3046876501 8.2909727107 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.697182749683789 @@ 3 2 -7.599572505254457 @@ 3 3 -7.549540866230184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4804 % Double Excitation Contribution (+/-): 0.0090 % / 0.5105 % ||T1||/||T2|| : 13.8373 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 | | -0.601042 | | 3 1 | 2 2 | 26 | | 0.655225 | | 3 1 | 3 2 | 27 | | 0.282079 | | 3 1 | 4 2 | 28 | | 0.313371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016966 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015482 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021119 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.019728 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018301 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.017176 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.015918 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8678 % Double Excitation Contribution (+/-): 0.0078 % / 1.1244 % ||T1||/||T2|| : 9.3446 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 | | 0.784845 | | 3 1 | 2 2 | 26 | | 0.489028 | | 3 1 | 4 2 | 28 | | 0.301268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033980 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029010 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.027483 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039345 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037089 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.032183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0989 % Double Excitation Contribution (+/-): 0.0078 % / 0.8932 % ||T1||/||T2|| : 10.4870 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 | | -0.372525 | | 3 1 | 3 2 | 27 | | 0.901147 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019972 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031274 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.023127 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.024450 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.033379 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029608 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.030560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018985 ******************************************************************************* -------------------------- 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 0.3088155519 8.4032986322 2 0.5659266493 15.3996474888 3 0.5895813158 16.0433237082 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.545412964443328 @@ 4 2 -7.288301867021945 @@ 4 3 -7.264647200486108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4263 % Double Excitation Contribution : 4.5737 % ||T1||/||T2|| : 4.5677 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 | | 0.965141 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.075294 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.060477 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.057305 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.088241 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.073518 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.066141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0674 % Double Excitation Contribution : 4.9326 % ||T1||/||T2|| : 4.3901 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 | | 0.816477 | | 4 1 | 3 2 | 14 | | 0.503217 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.046694 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.057156 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.047187 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.063433 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.056637 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.048512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5949 % Double Excitation Contribution : 4.4051 % ||T1||/||T2|| : 4.6584 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 | | -0.522589 | | 4 1 | 3 2 | 14 | | 0.822047 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.042368 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.047223 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.061073 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.059434 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.052312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041977 ******************************************************************************* -------------------------- 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 0.3097399253 8.4284521124 2 0.5655802966 15.3902227521 3 0.5887668584 16.0211611938 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.544488591025978 @@ 4 2 -7.288648219730685 @@ 4 3 -7.265461657928854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0657 % Double Excitation Contribution (+/-): 0.0075 % / 0.9268 % ||T1||/||T2|| : 10.2972 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 | | 0.982296 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.033351 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.028249 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.026029 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.038970 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.036584 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.032660 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.021025 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.019617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1711 % Double Excitation Contribution (+/-): 0.0082 % / 0.8206 % ||T1||/||T2|| : 10.9382 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 | | 0.781642 | | 4 1 | 3 2 | 14 | | 0.588638 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.024559 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.019671 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.019079 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.028962 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024825 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.022456 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.018440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1752 % Double Excitation Contribution (+/-): 0.0080 % / 0.8168 % ||T1||/||T2|| : 10.9658 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 | | -0.600956 | | 4 1 | 3 2 | 14 | | 0.789692 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.020487 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.024434 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.021117 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.019104 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022748 | | 4 1 1 1 | 2 11 1 2 | 2 55 | (-) 3494 | -0.018277 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.018220 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.025873 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.024541 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.023821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018163 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 : -7.8542285163226691 Iter. 1: Coupled cluster CCSD energy : -7.8632002604948825 Iter. 2: Coupled cluster CCSD energy : -7.8667000547744852 Iter. 3: Coupled cluster CCSD energy : -7.8666875512205952 Iter. 4: Coupled cluster CCSD energy : -7.8666642783106608 Iter. 5: Coupled cluster CCSD energy : -7.8666949688699459 Iter. 6: Coupled cluster CCSD energy : -7.8667024784794624 Iter. 7: Coupled cluster CCSD energy : -7.8667005928050475 Iter. 8: Coupled cluster CCSD energy : -7.8667008728757848 Iter. 9: Coupled cluster CCSD energy : -7.8667008985057088 Iter. 10: Coupled cluster CCSD energy : -7.8667008671786061 Iter. 11: Coupled cluster CCSD energy : -7.8667008513363781 Iter. 12: Coupled cluster CCSD energy : -7.8667008634589246 Iter. 13: Coupled cluster CCSD energy : -7.8667008735108324 Iter. 14: Coupled cluster CCSD energy : -7.8667008735020350 CCSD energy converged to within 0.10D-07 is -7.866700873502 Final 2-norm of the CC vector function: 1.67840720D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7890988040 Total RSTAR energy: -7.8542285163 Total CCSD energy: -7.8667008735 +--------------------------------------------+ ! 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 0.1319078330 3.5893947243 2 0.2290907358 6.2338760314 3 0.2441827410 6.6445503815 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.734793040493800 @@ 1 2 -7.637610137679043 @@ 1 3 -7.622518132550653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9072 % Double Excitation Contribution : 8.0928 % ||T1||/||T2|| : 3.3700 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 | | 0.772554 | | 1 1 | 3 2 | 47 | | -0.507768 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.072704 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.109627 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082282 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097860 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.070113 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.065144 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.061734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.191736 Printed all double excitations greater than 0.056896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1051 % Double Excitation Contribution : 8.8949 % ||T1||/||T2|| : 3.2004 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 | | -0.191061 | | 1 1 | 2 2 | 46 | | 0.854931 | | 1 1 | 3 2 | 47 | | -0.227111 | | 1 1 | 6 2 | 50 | | 0.227636 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.100233 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.065160 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.105119 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.115605 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.096898 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.071698 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.060542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.190898 Printed all double excitations greater than 0.059649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3130 % Double Excitation Contribution : 7.6870 % ||T1||/||T2|| : 3.4654 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 | | 0.530627 | | 1 1 | 2 2 | 46 | | 0.314654 | | 1 1 | 3 2 | 47 | | 0.673810 | | 1 1 | 7 2 | 51 | | 0.246800 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059358 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.062448 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.075180 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.055780 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.056426 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.072142 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.097377 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.065620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.192159 Printed all double excitations greater than 0.055451 -------------------------- 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 0.1181913058 3.2161490317 2 0.2145216858 5.8374320146 3 0.2404323011 6.5424957224 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.748509567728294 @@ 1 2 -7.652179187666525 @@ 1 3 -7.626268572378340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8592 % Double Excitation Contribution (+/-): 0.0141 % / 1.1266 % ||T1||/||T2|| : 9.3092 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 | | 0.760720 | | 1 1 | 3 2 | 47 | | -0.531507 | | 1 1 | 7 2 | 51 | | -0.245590 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022245 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034695 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032164 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033392 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025016 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.022360 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.025923 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2657 % Double Excitation Contribution (+/-): 0.0061 % / 1.7282 % ||T1||/||T2|| : 7.5273 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 | | 0.839289 | | 1 1 | 4 2 | 48 | | 0.317116 | | 1 1 | 6 2 | 50 | | 0.244956 | | 1 1 | 7 2 | 51 | | 0.249423 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.045218 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039612 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033665 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044358 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.041564 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.028840 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032923 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027705 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.029367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8423 % Double Excitation Contribution (+/-): 0.0088 % / 2.1490 % ||T1||/||T2|| : 6.7339 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 | | 0.614760 | | 1 1 | 3 2 | 47 | | 0.692331 | | 1 1 | 6 2 | 50 | | -0.202504 | | 1 1 | 7 2 | 51 | | 0.255053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061053 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035607 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.052408 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.036514 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.035938 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.030361 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.033127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197830 Printed all double excitations greater than 0.029378 ******************************************************************************* -------------------------- 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 0.1740127403 4.7351275341 2 0.2575205632 7.0074909880 3 0.3050271544 8.3002110925 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.692688133188692 @@ 2 2 -7.609180310273212 @@ 2 3 -7.561673719113732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9841 % Double Excitation Contribution : 9.0159 % ||T1||/||T2|| : 3.1767 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 | | 0.687886 | | 2 1 | 2 2 | 26 | | -0.600240 | | 2 1 | 4 2 | 28 | | -0.201141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072340 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.063757 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076542 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.085867 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070222 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066865 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067763 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.072334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.190771 Printed all double excitations greater than 0.060053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5600 % Double Excitation Contribution : 8.4400 % ||T1||/||T2|| : 3.2937 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 | | 0.654341 | | 2 1 | 2 2 | 26 | | 0.633452 | | 2 1 | 4 2 | 28 | | 0.281496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065199 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.073104 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.084847 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.074952 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063135 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.060424 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.066067 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076459 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.060723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.191374 Printed all double excitations greater than 0.058103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0918 % Double Excitation Contribution : 8.9082 % ||T1||/||T2|| : 3.1978 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 | | 0.923912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088807 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.073774 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079186 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.103107 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123977 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.101978 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066707 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.081876 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.064296 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.067845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.190884 Printed all double excitations greater than 0.059693 ******************************************************************************* -------------------------- 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 0.1527111021 4.1554804711 2 0.2501095600 6.8058273322 3 0.2975932080 8.0979231224 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.713989771449466 @@ 2 2 -7.616591313485062 @@ 2 3 -7.569107665457107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5101 % Double Excitation Contribution (+/-): 0.0106 % / 1.4793 % ||T1||/||T2|| : 8.1314 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 | | -0.605854 | | 2 1 | 2 2 | 26 | | 0.652003 | | 2 1 | 3 2 | 27 | | 0.276823 | | 2 1 | 4 2 | 28 | | 0.304126 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026620 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029677 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.033761 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028887 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025362 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028606 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031626 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.026724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8852 % Double Excitation Contribution (+/-): 0.0078 % / 2.1071 % ||T1||/||T2|| : 6.8034 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 | | 0.771623 | | 2 1 | 2 2 | 26 | | 0.499150 | | 2 1 | 4 2 | 28 | | 0.307337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.039454 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029377 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036225 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.043437 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.051750 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.044135 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030379 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.033640 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.029856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8976 % Double Excitation Contribution (+/-): 0.0076 % / 2.0948 % ||T1||/||T2|| : 6.8239 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 | | -0.350789 | | 2 1 | 3 2 | 27 | | 0.902843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045492 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.030514 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040205 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045274 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.052165 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.046495 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031650 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033315 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197886 Printed all double excitations greater than 0.028999 ******************************************************************************* -------------------------- 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 0.1740127403 4.7351275341 2 0.2575205632 7.0074909880 3 0.3050271544 8.3002110925 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.692688133188692 @@ 3 2 -7.609180310273215 @@ 3 3 -7.561673719113720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9841 % Double Excitation Contribution : 9.0159 % ||T1||/||T2|| : 3.1767 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 | | 0.687886 | | 3 1 | 2 2 | 26 | | -0.600240 | | 3 1 | 4 2 | 28 | | -0.201141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072340 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.063757 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076542 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.085867 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070222 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066865 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067763 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.072334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.190771 Printed all double excitations greater than 0.060053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5600 % Double Excitation Contribution : 8.4400 % ||T1||/||T2|| : 3.2937 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 | | 0.654341 | | 3 1 | 2 2 | 26 | | 0.633452 | | 3 1 | 4 2 | 28 | | 0.281496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065199 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.073104 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.084847 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.074952 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063135 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.060424 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.066067 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076459 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.060723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.191374 Printed all double excitations greater than 0.058103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0918 % Double Excitation Contribution : 8.9082 % ||T1||/||T2|| : 3.1978 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 | | 0.923912 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088807 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.073774 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079186 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.103107 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123977 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.101978 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066707 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.081876 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.064296 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.067845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.190884 Printed all double excitations greater than 0.059693 ******************************************************************************* -------------------------- 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 0.1527111021 4.1554804711 2 0.2501095600 6.8058273322 3 0.2975932080 8.0979231224 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.713989771449464 @@ 3 2 -7.616591313485065 @@ 3 3 -7.569107665457099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5101 % Double Excitation Contribution (+/-): 0.0106 % / 1.4793 % ||T1||/||T2|| : 8.1314 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 | | -0.605854 | | 3 1 | 2 2 | 26 | | 0.652003 | | 3 1 | 3 2 | 27 | | 0.276823 | | 3 1 | 4 2 | 28 | | 0.304126 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026620 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029677 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.033761 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028887 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025362 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028606 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031626 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.026724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8852 % Double Excitation Contribution (+/-): 0.0078 % / 2.1071 % ||T1||/||T2|| : 6.8034 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 | | 0.771623 | | 3 1 | 2 2 | 26 | | 0.499150 | | 3 1 | 4 2 | 28 | | 0.307337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.039454 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029377 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036225 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.043437 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.051750 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.044135 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030379 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.033640 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.029856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8976 % Double Excitation Contribution (+/-): 0.0076 % / 2.0948 % ||T1||/||T2|| : 6.8239 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 | | -0.350789 | | 3 1 | 3 2 | 27 | | 0.902843 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045492 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.030514 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040205 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045274 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.052165 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.046495 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031650 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033315 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197886 Printed all double excitations greater than 0.028999 ******************************************************************************* -------------------------- 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 0.3019329348 8.2160130942 2 0.5385153209 14.6537473007 3 0.5749987158 15.6465109753 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.564767938713907 @@ 4 2 -7.328185552574224 @@ 4 3 -7.291702157724584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1699 % Double Excitation Contribution : 8.8301 % ||T1||/||T2|| : 3.2132 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 | | 0.942556 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093670 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.069948 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.082689 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.102630 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116420 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.098093 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.071444 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.074291 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.069314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.190966 Printed all double excitations greater than 0.059431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.8267 % Double Excitation Contribution : 48.1733 % ||T1||/||T2|| : 1.0372 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 | | 0.460549 | | 4 1 | 3 2 | 14 | | 0.525804 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.179186 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.179186 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.260850 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.162551 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.176159 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.162551 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.176159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8578 Printed all single excitations greater than 0.143982 Printed all double excitations greater than 0.138814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7369 % Double Excitation Contribution : 21.2631 % ||T1||/||T2|| : 1.9243 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 | | -0.829710 | | 4 1 | 3 2 | 14 | | 0.307012 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.115429 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.115428 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.128724 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.095813 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.095813 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.093791 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.096401 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.105662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.177468 Printed all double excitations greater than 0.092224 ******************************************************************************* -------------------------- 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 0.3018298130 8.2132070074 2 0.5578763477 15.1805876389 3 0.5797176554 15.7749198533 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.564871060508032 @@ 4 2 -7.308824525801786 @@ 4 3 -7.286983218143369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8043 % Double Excitation Contribution (+/-): 0.0072 % / 2.1885 % ||T1||/||T2|| : 6.6741 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 | | 0.975615 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047773 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.035702 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.042354 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052000 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059963 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.050517 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.036901 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038183 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030557 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.035929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197792 Printed all double excitations greater than 0.029636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9320 % Double Excitation Contribution (+/-): 0.0086 % / 2.0595 % ||T1||/||T2|| : 6.8815 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 | | 0.776728 | | 4 1 | 3 2 | 14 | | 0.584256 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036910 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032440 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.040183 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.044128 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.036367 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.029489 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.032663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197921 Printed all double excitations greater than 0.028761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7767 % Double Excitation Contribution (+/-): 0.0079 % / 2.2154 % ||T1||/||T2|| : 6.6316 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 | | -0.596087 | | 4 1 | 3 2 | 14 | | 0.784173 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032136 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035082 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.037664 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.033291 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.039666 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.046908 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.039950 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | -0.029897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029821 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 : -7.8667008735020350 Iter. 1: Coupled cluster CC3 energy : -7.8669391707790783 Iter. 2: Coupled cluster CC3 energy : -7.8669799605451054 Iter. 3: Coupled cluster CC3 energy : -7.8669948368799609 Iter. 4: Coupled cluster CC3 energy : -7.8669966855637048 Iter. 5: Coupled cluster CC3 energy : -7.8669961334020959 Iter. 6: Coupled cluster CC3 energy : -7.8669959437535200 Iter. 7: Coupled cluster CC3 energy : -7.8669960399522072 Iter. 8: Coupled cluster CC3 energy : -7.8669960741396165 Iter. 9: Coupled cluster CC3 energy : -7.8669960771799170 CC3 energy converged to within 0.10D-07 is -7.866996077180 Final 2-norm of the CC vector function: 4.70729705D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7890988040 Total RSTAR energy: -7.8667008735 Total CC3 energy: -7.8669960772 +--------------------------------------------+ ! 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= 0.244183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1313422223 3.5740036729 2 0.2286106021 6.2208109284 3 0.2437730999 6.6334034808 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.735653854921000 @@ 1 2 -7.638385475074416 @@ 1 3 -7.623222977303889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5852 % Double Excitation Contribution : 8.4148 % ||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 | 1 2 | 45 | | 0.771066 | | 1 1 | 3 2 | 47 | | -0.506992 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.074575 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.112582 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083808 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100095 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.070911 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.066439 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.191400 Printed all double excitations greater than 0.058017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8681 % Double Excitation Contribution : 9.1319 % ||T1||/||T2|| : 3.1545 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 | | 0.854518 | | 1 1 | 3 2 | 47 | | -0.225426 | | 1 1 | 6 2 | 50 | | 0.227488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.102222 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.066172 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.060649 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.106618 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.117540 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.097945 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.072584 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.061017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.190650 Printed all double excitations greater than 0.060438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0945 % Double Excitation Contribution : 7.9055 % ||T1||/||T2|| : 3.4131 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 | | 0.531756 | | 1 1 | 2 2 | 46 | | 0.310102 | | 1 1 | 3 2 | 47 | | 0.673478 | | 1 1 | 7 2 | 51 | | 0.246322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.060294 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063232 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.076398 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.056257 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.057877 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.073375 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.099434 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.066454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.191932 Printed all double excitations greater than 0.056233 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= 0.243773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131342 3.574005 2 0.228611 6.220812 3 0.243773 6.633404 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 -7.623222953052155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5852 % Double Excitation Contribution : 8.4148 % ||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 | 1 2 | 45 | | 0.771066 | | 1 1 | 3 2 | 47 | | -0.506992 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.074575 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.112582 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083808 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100095 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.070911 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.066439 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.191400 Printed all double excitations greater than 0.058017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8681 % Double Excitation Contribution : 9.1319 % ||T1||/||T2|| : 3.1545 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 | | 0.854518 | | 1 1 | 3 2 | 47 | | -0.225426 | | 1 1 | 6 2 | 50 | | 0.227488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.102222 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.066172 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.060649 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.106618 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.117540 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.097945 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.072584 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.061017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.190650 Printed all double excitations greater than 0.060438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0945 % Double Excitation Contribution : 7.9055 % ||T1||/||T2|| : 3.4131 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 | | 0.531755 | | 1 1 | 2 2 | 46 | | 0.310102 | | 1 1 | 3 2 | 47 | | 0.673478 | | 1 1 | 7 2 | 51 | | 0.246322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.060294 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063232 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.076398 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.056257 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.057877 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.073375 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.099434 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.066454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.191932 Printed all double excitations greater than 0.056233 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= 0.228611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131344 3.574043 2 0.228612 6.220842 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 -7.638384349631449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5852 % Double Excitation Contribution : 8.4148 % ||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 | 1 2 | 45 | | 0.771066 | | 1 1 | 3 2 | 47 | | -0.506992 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.074575 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.112582 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083808 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100095 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.070911 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.066439 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.191400 Printed all double excitations greater than 0.058017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8681 % Double Excitation Contribution : 9.1319 % ||T1||/||T2|| : 3.1545 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 | | 0.854518 | | 1 1 | 3 2 | 47 | | -0.225425 | | 1 1 | 6 2 | 50 | | 0.227487 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.102222 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.066172 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.060649 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.106618 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.117540 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.097945 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.072584 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.061017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.190650 Printed all double excitations greater than 0.060438 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131355 3.574356 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.735640898905650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5908 % Double Excitation Contribution : 8.4092 % ||T1||/||T2|| : 3.3003 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 | | 0.771092 | | 1 1 | 3 2 | 47 | | -0.507001 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.074534 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.112529 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083780 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100062 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.070896 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.066415 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.191406 Printed all double excitations greater than 0.057997 -------------------------- 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= 0.240432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1181398207 3.2147480505 2 0.2142378134 5.8297074534 3 0.2400739509 6.5327445168 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.748856256517948 @@ 1 2 -7.652758263754357 @@ 1 3 -7.626922126278256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8199 % Double Excitation Contribution (+/-): 0.0148 % / 1.1653 % ||T1||/||T2|| : 9.1508 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 | | 0.760983 | | 1 1 | 3 2 | 47 | | -0.531388 | | 1 1 | 7 2 | 51 | | -0.244993 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022823 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035472 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032721 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033936 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025377 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.022598 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.026175 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2105 % Double Excitation Contribution (+/-): 0.0065 % / 1.7831 % ||T1||/||T2|| : 7.4082 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 | | 0.839805 | | 1 1 | 4 2 | 48 | | 0.316475 | | 1 1 | 6 2 | 50 | | 0.244856 | | 1 1 | 7 2 | 51 | | 0.249155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.046276 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.040650 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034158 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045250 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.042014 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029320 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.033385 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027888 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.029647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198202 Printed all double excitations greater than 0.026755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7740 % Double Excitation Contribution (+/-): 0.0093 % / 2.2167 % ||T1||/||T2|| : 6.6275 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 | | 0.614167 | | 1 1 | 3 2 | 47 | | 0.692453 | | 1 1 | 6 2 | 50 | | -0.201875 | | 1 1 | 7 2 | 51 | | 0.255560 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.062538 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036038 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.053436 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.036871 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.036607 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.030857 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.033561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.029840 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= 0.240074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118140 3.214748 2 0.214238 5.829707 3 0.240074 6.532744 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 -7.626922133000410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8199 % Double Excitation Contribution (+/-): 0.0148 % / 1.1653 % ||T1||/||T2|| : 9.1508 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 | | 0.760983 | | 1 1 | 3 2 | 47 | | -0.531388 | | 1 1 | 7 2 | 51 | | -0.244993 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022823 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035472 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032721 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033936 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025377 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.022598 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.026175 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2105 % Double Excitation Contribution (+/-): 0.0065 % / 1.7831 % ||T1||/||T2|| : 7.4082 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 | | 0.839805 | | 1 1 | 4 2 | 48 | | 0.316475 | | 1 1 | 6 2 | 50 | | 0.244856 | | 1 1 | 7 2 | 51 | | 0.249155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.046276 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.040650 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034158 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045250 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.042014 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029320 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.033385 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027888 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.029647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198202 Printed all double excitations greater than 0.026755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7740 % Double Excitation Contribution (+/-): 0.0093 % / 2.2167 % ||T1||/||T2|| : 6.6275 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 | | 0.614167 | | 1 1 | 3 2 | 47 | | 0.692453 | | 1 1 | 6 2 | 50 | | -0.201875 | | 1 1 | 7 2 | 51 | | 0.255560 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.062538 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036038 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.053436 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.036871 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.036607 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.030857 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.033561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.029840 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= 0.214238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118139 3.214720 2 0.214238 5.829704 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 -7.652758409028283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8199 % Double Excitation Contribution (+/-): 0.0148 % / 1.1653 % ||T1||/||T2|| : 9.1508 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 | | 0.760983 | | 1 1 | 3 2 | 47 | | -0.531388 | | 1 1 | 7 2 | 51 | | -0.244992 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022824 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035472 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032721 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033936 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025377 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.022598 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.026175 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2105 % Double Excitation Contribution (+/-): 0.0065 % / 1.7830 % ||T1||/||T2|| : 7.4082 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 | | 0.839805 | | 1 1 | 4 2 | 48 | | 0.316476 | | 1 1 | 6 2 | 50 | | 0.244855 | | 1 1 | 7 2 | 51 | | 0.249155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.046276 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.040650 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034158 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045250 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.042014 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029320 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.033385 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027888 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.029647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198202 Printed all double excitations greater than 0.026755 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118135 3.214621 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.748860922629009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8199 % Double Excitation Contribution (+/-): 0.0148 % / 1.1653 % ||T1||/||T2|| : 9.1508 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 | | 0.760983 | | 1 1 | 3 2 | 47 | | -0.531388 | | 1 1 | 7 2 | 51 | | -0.244992 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022824 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035472 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032721 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033936 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025377 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.022598 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.026175 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021727 ******************************************************************************* -------------------------- 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= 0.305027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1734929060 4.7209821232 2 0.2570955600 6.9959260608 3 0.3045933080 8.2884055328 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.693503171168208 @@ 2 2 -7.609900517216899 @@ 2 3 -7.562402769143551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6998 % Double Excitation Contribution : 9.3002 % ||T1||/||T2|| : 3.1229 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 | | 0.686344 | | 2 1 | 2 2 | 26 | | -0.599537 | | 2 1 | 4 2 | 28 | | -0.201112 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074016 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065239 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077560 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087315 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070866 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068641 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068873 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.190473 Printed all double excitations greater than 0.060992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3083 % Double Excitation Contribution : 8.6917 % ||T1||/||T2|| : 3.2412 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 | | 0.654063 | | 2 1 | 2 2 | 26 | | 0.631911 | | 2 1 | 4 2 | 28 | | 0.281087 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066580 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.074082 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086260 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075768 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064793 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061933 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067040 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077800 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.061266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191111 Printed all double excitations greater than 0.058964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8527 % Double Excitation Contribution : 9.1473 % ||T1||/||T2|| : 3.1515 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 | | 0.922487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.090853 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.074920 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.081018 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.104448 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125940 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.102947 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067598 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082789 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.064658 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.068311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060489 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= 0.304593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173493 4.720983 2 0.257096 6.995927 3 0.304593 8.288406 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 -7.562402736888640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6998 % Double Excitation Contribution : 9.3002 % ||T1||/||T2|| : 3.1229 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 | | 0.686344 | | 2 1 | 2 2 | 26 | | -0.599537 | | 2 1 | 4 2 | 28 | | -0.201112 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074016 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065239 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077560 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087315 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070866 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068641 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068873 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.190473 Printed all double excitations greater than 0.060992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3083 % Double Excitation Contribution : 8.6917 % ||T1||/||T2|| : 3.2412 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 | | 0.654063 | | 2 1 | 2 2 | 26 | | 0.631911 | | 2 1 | 4 2 | 28 | | 0.281087 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066580 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.074082 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086260 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075768 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064793 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061933 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067040 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077800 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.061266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191111 Printed all double excitations greater than 0.058964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8527 % Double Excitation Contribution : 9.1473 % ||T1||/||T2|| : 3.1515 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 | | 0.922487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.090853 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.074920 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.081018 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.104448 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125940 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.102947 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067598 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082789 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.064658 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.068311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060489 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= 0.257096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173497 4.721106 2 0.257099 6.996026 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.609896840848355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6998 % Double Excitation Contribution : 9.3002 % ||T1||/||T2|| : 3.1229 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 | | 0.686349 | | 2 1 | 2 2 | 26 | | -0.599532 | | 2 1 | 4 2 | 28 | | -0.201110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074016 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065240 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077561 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087315 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070867 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068641 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068872 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.190473 Printed all double excitations greater than 0.060992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3083 % Double Excitation Contribution : 8.6917 % ||T1||/||T2|| : 3.2412 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 | | 0.654058 | | 2 1 | 2 2 | 26 | | 0.631915 | | 2 1 | 4 2 | 28 | | 0.281088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066580 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.074082 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086260 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075768 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064793 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061933 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067040 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077801 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.061266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191111 Printed all double excitations greater than 0.058964 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173506 4.721329 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.693490414651586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7054 % Double Excitation Contribution : 9.2946 % ||T1||/||T2|| : 3.1239 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 | | 0.686374 | | 2 1 | 2 2 | 26 | | -0.599547 | | 2 1 | 4 2 | 28 | | -0.201119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073977 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065206 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077533 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087286 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070855 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068606 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068846 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.190479 Printed all double excitations greater than 0.060974 ******************************************************************************* -------------------------- 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= 0.297593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1524856596 4.1493458709 2 0.2497459549 6.7959331340 3 0.2972383581 8.0882671652 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.714510417543694 @@ 2 2 -7.617250122268082 @@ 2 3 -7.569757719042074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4567 % Double Excitation Contribution (+/-): 0.0111 % / 1.5323 % ||T1||/||T2|| : 7.9872 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 | | -0.606095 | | 2 1 | 2 2 | 26 | | 0.651650 | | 2 1 | 3 2 | 27 | | 0.276638 | | 2 1 | 4 2 | 28 | | 0.303771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027353 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030208 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034432 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029267 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026129 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029170 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032287 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.027093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8205 % Double Excitation Contribution (+/-): 0.0082 % / 2.1713 % ||T1||/||T2|| : 6.6994 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 | | 0.770841 | | 2 1 | 2 2 | 26 | | 0.499764 | | 2 1 | 4 2 | 28 | | 0.307417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.040365 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029834 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037065 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.044015 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.052622 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.044583 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030811 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034056 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197808 Printed all double excitations greater than 0.029526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8303 % Double Excitation Contribution (+/-): 0.0081 % / 2.1616 % ||T1||/||T2|| : 6.7149 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 | | -0.350002 | | 2 1 | 3 2 | 27 | | 0.902782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.046620 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.031042 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.041208 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045936 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.053134 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.047005 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032126 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033765 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029460 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= 0.297238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152486 4.149346 2 0.249746 6.795933 3 0.297238 8.088267 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 -7.569757723911953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4567 % Double Excitation Contribution (+/-): 0.0111 % / 1.5323 % ||T1||/||T2|| : 7.9872 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 | | -0.606095 | | 2 1 | 2 2 | 26 | | 0.651650 | | 2 1 | 3 2 | 27 | | 0.276638 | | 2 1 | 4 2 | 28 | | 0.303771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027353 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030208 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034432 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029267 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026129 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029170 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032287 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.027093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8205 % Double Excitation Contribution (+/-): 0.0082 % / 2.1713 % ||T1||/||T2|| : 6.6994 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 | | 0.770841 | | 2 1 | 2 2 | 26 | | 0.499764 | | 2 1 | 4 2 | 28 | | 0.307417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.040365 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029834 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037065 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.044015 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.052622 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.044583 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030811 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034056 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197808 Printed all double excitations greater than 0.029526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8303 % Double Excitation Contribution (+/-): 0.0081 % / 2.1616 % ||T1||/||T2|| : 6.7149 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 | | -0.350002 | | 2 1 | 3 2 | 27 | | 0.902782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.046620 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.031042 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.041208 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045936 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.053134 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.047005 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032126 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033765 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029460 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= 0.249746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152485 4.149334 2 0.249745 6.795919 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 -7.617250637977909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4567 % Double Excitation Contribution (+/-): 0.0111 % / 1.5323 % ||T1||/||T2|| : 7.9872 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 | | -0.606097 | | 2 1 | 2 2 | 26 | | 0.651649 | | 2 1 | 3 2 | 27 | | 0.276637 | | 2 1 | 4 2 | 28 | | 0.303770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027353 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030208 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034432 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029267 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026129 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029170 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032287 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.027093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8205 % Double Excitation Contribution (+/-): 0.0082 % / 2.1713 % ||T1||/||T2|| : 6.6994 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 | | 0.770839 | | 2 1 | 2 2 | 26 | | 0.499765 | | 2 1 | 4 2 | 28 | | 0.307418 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.040365 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029834 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037065 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.044015 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.052622 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.044582 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030811 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034056 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197808 Printed all double excitations greater than 0.029526 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152484 4.149311 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 -7.714511696637902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4567 % Double Excitation Contribution (+/-): 0.0111 % / 1.5323 % ||T1||/||T2|| : 7.9872 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 | | -0.606097 | | 2 1 | 2 2 | 26 | | 0.651649 | | 2 1 | 3 2 | 27 | | 0.276637 | | 2 1 | 4 2 | 28 | | 0.303770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027353 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030208 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034432 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029267 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026129 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029170 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032287 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.027093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024846 ******************************************************************************* -------------------------- 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= 0.305027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1734929060 4.7209821232 2 0.2570955600 6.9959260608 3 0.3045933080 8.2884055328 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.693503171168208 @@ 3 2 -7.609900517216904 @@ 3 3 -7.562402769143559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6998 % Double Excitation Contribution : 9.3002 % ||T1||/||T2|| : 3.1229 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 | | 0.686344 | | 3 1 | 2 2 | 26 | | -0.599537 | | 3 1 | 4 2 | 28 | | -0.201112 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074016 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065239 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077560 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087315 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070866 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068641 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068873 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.190473 Printed all double excitations greater than 0.060992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3083 % Double Excitation Contribution : 8.6917 % ||T1||/||T2|| : 3.2412 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 | | 0.654063 | | 3 1 | 2 2 | 26 | | 0.631911 | | 3 1 | 4 2 | 28 | | 0.281087 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066580 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.074082 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086260 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075768 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064793 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061933 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067040 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077800 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.061266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191111 Printed all double excitations greater than 0.058964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8527 % Double Excitation Contribution : 9.1473 % ||T1||/||T2|| : 3.1515 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 | | 0.922487 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.090853 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.074920 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.081018 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.104448 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125940 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.102947 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067598 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082789 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.064658 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.068311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060489 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= 0.304593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173493 4.720983 2 0.257096 6.995927 3 0.304593 8.288406 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 -7.562402736888645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6998 % Double Excitation Contribution : 9.3002 % ||T1||/||T2|| : 3.1229 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 | | 0.686344 | | 3 1 | 2 2 | 26 | | -0.599537 | | 3 1 | 4 2 | 28 | | -0.201112 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074016 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065239 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077560 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087315 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070866 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068641 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068873 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.190473 Printed all double excitations greater than 0.060992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3083 % Double Excitation Contribution : 8.6917 % ||T1||/||T2|| : 3.2412 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 | | 0.654063 | | 3 1 | 2 2 | 26 | | 0.631911 | | 3 1 | 4 2 | 28 | | 0.281087 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066580 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.074082 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086260 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075768 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064793 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061933 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067040 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077800 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.061266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191111 Printed all double excitations greater than 0.058964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8527 % Double Excitation Contribution : 9.1473 % ||T1||/||T2|| : 3.1515 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 | | 0.922487 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.090853 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.074920 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.081018 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.104448 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125940 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.102947 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067598 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082789 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.064658 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.068311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060489 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= 0.257096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173497 4.721106 2 0.257099 6.996026 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.609896840848362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6998 % Double Excitation Contribution : 9.3002 % ||T1||/||T2|| : 3.1229 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 | | 0.686349 | | 3 1 | 2 2 | 26 | | -0.599532 | | 3 1 | 4 2 | 28 | | -0.201110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074016 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065240 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077561 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087315 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070867 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068641 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068872 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.190473 Printed all double excitations greater than 0.060992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3083 % Double Excitation Contribution : 8.6917 % ||T1||/||T2|| : 3.2412 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 | | 0.654058 | | 3 1 | 2 2 | 26 | | 0.631915 | | 3 1 | 4 2 | 28 | | 0.281088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066580 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.074082 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086260 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075768 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064793 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061933 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067040 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077801 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.061266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191111 Printed all double excitations greater than 0.058964 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173506 4.721329 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.693490414651587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7054 % Double Excitation Contribution : 9.2946 % ||T1||/||T2|| : 3.1239 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 | | 0.686374 | | 3 1 | 2 2 | 26 | | -0.599547 | | 3 1 | 4 2 | 28 | | -0.201119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073977 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065206 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077533 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087286 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070855 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068606 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068846 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.190479 Printed all double excitations greater than 0.060974 ******************************************************************************* -------------------------- 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= 0.297593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1524856596 4.1493458709 2 0.2497459549 6.7959331340 3 0.2972383581 8.0882671652 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.714510417543694 @@ 3 2 -7.617250122268086 @@ 3 3 -7.569757719042077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4567 % Double Excitation Contribution (+/-): 0.0111 % / 1.5323 % ||T1||/||T2|| : 7.9872 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 | | -0.606095 | | 3 1 | 2 2 | 26 | | 0.651650 | | 3 1 | 3 2 | 27 | | 0.276638 | | 3 1 | 4 2 | 28 | | 0.303771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027353 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030208 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034432 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029267 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026129 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029170 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032287 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.027093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8205 % Double Excitation Contribution (+/-): 0.0082 % / 2.1713 % ||T1||/||T2|| : 6.6994 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 | | 0.770841 | | 3 1 | 2 2 | 26 | | 0.499764 | | 3 1 | 4 2 | 28 | | 0.307417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.040365 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029834 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037065 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.044015 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.052622 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.044583 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030811 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034056 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197808 Printed all double excitations greater than 0.029526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8303 % Double Excitation Contribution (+/-): 0.0081 % / 2.1616 % ||T1||/||T2|| : 6.7149 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 | | -0.350002 | | 3 1 | 3 2 | 27 | | 0.902782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.046620 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.031042 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.041208 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045936 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.053134 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.047005 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032126 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033765 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029460 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= 0.297238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152486 4.149346 2 0.249746 6.795933 3 0.297238 8.088267 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 -7.569757723911958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4567 % Double Excitation Contribution (+/-): 0.0111 % / 1.5323 % ||T1||/||T2|| : 7.9872 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 | | -0.606095 | | 3 1 | 2 2 | 26 | | 0.651650 | | 3 1 | 3 2 | 27 | | 0.276638 | | 3 1 | 4 2 | 28 | | 0.303771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027353 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030208 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034432 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029267 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026129 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029170 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032287 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.027093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8205 % Double Excitation Contribution (+/-): 0.0082 % / 2.1713 % ||T1||/||T2|| : 6.6994 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 | | 0.770841 | | 3 1 | 2 2 | 26 | | 0.499764 | | 3 1 | 4 2 | 28 | | 0.307417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.040365 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029834 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037065 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.044015 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.052622 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.044583 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030811 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034056 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197808 Printed all double excitations greater than 0.029526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8303 % Double Excitation Contribution (+/-): 0.0081 % / 2.1616 % ||T1||/||T2|| : 6.7149 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 | | -0.350002 | | 3 1 | 3 2 | 27 | | 0.902782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.046620 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.031042 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.041208 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045936 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.053134 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.047005 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032126 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033765 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029460 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= 0.249746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152485 4.149334 2 0.249745 6.795919 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 -7.617250637977912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4567 % Double Excitation Contribution (+/-): 0.0111 % / 1.5323 % ||T1||/||T2|| : 7.9872 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 | | -0.606097 | | 3 1 | 2 2 | 26 | | 0.651649 | | 3 1 | 3 2 | 27 | | 0.276637 | | 3 1 | 4 2 | 28 | | 0.303770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027353 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030208 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034432 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029267 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026129 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029170 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032287 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.027093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8205 % Double Excitation Contribution (+/-): 0.0082 % / 2.1713 % ||T1||/||T2|| : 6.6994 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 | | 0.770839 | | 3 1 | 2 2 | 26 | | 0.499765 | | 3 1 | 4 2 | 28 | | 0.307418 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.040365 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029834 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037065 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.044015 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.052622 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.044582 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030811 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034056 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197808 Printed all double excitations greater than 0.029526 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152484 4.149311 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 -7.714511696637901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4567 % Double Excitation Contribution (+/-): 0.0111 % / 1.5323 % ||T1||/||T2|| : 7.9872 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 | | -0.606097 | | 3 1 | 2 2 | 26 | | 0.651649 | | 3 1 | 3 2 | 27 | | 0.276637 | | 3 1 | 4 2 | 28 | | 0.303770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027353 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030208 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034432 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029267 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026129 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029170 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032287 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.027093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024846 ******************************************************************************* -------------------------- 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= 0.574999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3014929157 8.2040395662 2 0.5327784612 14.4976394058 3 0.5728661406 15.5884806534 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.565503161460496 @@ 4 2 -7.334217616005140 @@ 4 3 -7.294129936554862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9118 % Double Excitation Contribution : 9.0882 % ||T1||/||T2|| : 3.1628 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 | | 0.941171 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.095776 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.071084 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084553 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.103977 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.118369 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099065 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.072406 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.075139 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.069828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.190695 Printed all double excitations greater than 0.060293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3754 % Double Excitation Contribution : 58.6246 % ||T1||/||T2|| : 0.8401 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 | | 0.397533 | | 4 1 | 3 2 | 14 | | 0.479206 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.206625 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.206625 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.294496 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.179353 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.195312 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.179353 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.195312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8369 Printed all single excitations greater than 0.128647 Printed all double excitations greater than 0.153133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.9671 % Double Excitation Contribution : 25.0329 % ||T1||/||T2|| : 1.7305 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 | | -0.850543 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.107043 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.137885 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.137885 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.147717 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.100398 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.100398 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.100874 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.101379 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.111415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.173167 Printed all double excitations greater than 0.100066 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= 0.572866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301493 8.204044 2 0.532781 14.497715 3 0.572867 15.588509 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.294128901742420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9118 % Double Excitation Contribution : 9.0882 % ||T1||/||T2|| : 3.1628 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 | | 0.941172 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.095776 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.071084 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084553 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.103977 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.118369 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099065 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.072406 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.075139 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.069828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.190695 Printed all double excitations greater than 0.060293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3775 % Double Excitation Contribution : 58.6225 % ||T1||/||T2|| : 0.8401 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 | | 0.397565 | | 4 1 | 3 2 | 14 | | 0.479201 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.206620 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.206620 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.294491 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.179350 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.195309 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.179350 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.195309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8369 Printed all single excitations greater than 0.128651 Printed all double excitations greater than 0.153131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.9651 % Double Excitation Contribution : 25.0349 % ||T1||/||T2|| : 1.7304 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 | | -0.850529 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.107048 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.137892 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.137892 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.147727 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.100405 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.100405 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.100873 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.101378 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.111414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.173165 Printed all double excitations greater than 0.100070 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= 0.532781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301496 8.204134 2 0.532833 14.499111 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.334163527578871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9119 % Double Excitation Contribution : 9.0881 % ||T1||/||T2|| : 3.1628 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 | | 0.941172 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.095777 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.071085 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084554 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.103978 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.118370 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099066 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.072407 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.075139 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.069828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.190695 Printed all double excitations greater than 0.060293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.4542 % Double Excitation Contribution : 58.5458 % ||T1||/||T2|| : 0.8415 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 | | 0.397946 | | 4 1 | 3 2 | 14 | | 0.479653 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.206399 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.206399 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.294226 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.179257 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.195167 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.179257 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.195167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8370 Printed all single excitations greater than 0.128770 Printed all double excitations greater than 0.153030 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.301496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301515 8.204650 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.565480737696699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9223 % Double Excitation Contribution : 9.0777 % ||T1||/||T2|| : 3.1648 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 | | 0.941228 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.095676 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.071026 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084473 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.103905 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.118296 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099027 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.072371 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.075126 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.069821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.190706 Printed all double excitations greater than 0.060259 ******************************************************************************* -------------------------- 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= 0.579718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3014548478 8.2030036865 2 0.5575336640 15.1712627414 3 0.5793240137 15.7642083178 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.565541229342613 @@ 4 2 -7.309462413168506 @@ 4 3 -7.287672063517137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7340 % Double Excitation Contribution (+/-): 0.0077 % / 2.2583 % ||T1||/||T2|| : 6.5673 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 | | 0.975279 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049008 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.036367 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043439 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052836 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.061080 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051104 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037473 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038682 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030761 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8612 % Double Excitation Contribution (+/-): 0.0091 % / 2.1297 % ||T1||/||T2|| : 6.7643 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 | | 0.776962 | | 4 1 | 3 2 | 14 | | 0.583458 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037895 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.033296 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.040857 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.044991 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.036831 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.029971 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6929 % Double Excitation Contribution (+/-): 0.0084 % / 2.2987 % ||T1||/||T2|| : 6.5073 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 | | -0.594927 | | 4 1 | 3 2 | 14 | | 0.784503 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032599 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035645 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.038580 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034088 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.040252 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.047792 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.040399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.030378 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= 0.579324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301455 8.203003 2 0.557534 15.171263 3 0.579324 15.764208 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 -7.287672068203676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7340 % Double Excitation Contribution (+/-): 0.0077 % / 2.2583 % ||T1||/||T2|| : 6.5673 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 | | 0.975279 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049008 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.036367 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043439 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052836 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.061080 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051104 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037473 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038682 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030761 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8612 % Double Excitation Contribution (+/-): 0.0091 % / 2.1297 % ||T1||/||T2|| : 6.7643 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 | | 0.776962 | | 4 1 | 3 2 | 14 | | 0.583458 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037895 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.033296 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.040857 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.044991 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.036831 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.029971 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6929 % Double Excitation Contribution (+/-): 0.0084 % / 2.2987 % ||T1||/||T2|| : 6.5073 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 | | -0.594927 | | 4 1 | 3 2 | 14 | | 0.784503 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032599 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035645 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.038580 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034088 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.040252 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.047792 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.040399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.030378 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= 0.557534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301454 8.202993 2 0.557533 15.171255 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 -7.309462706082929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7340 % Double Excitation Contribution (+/-): 0.0077 % / 2.2583 % ||T1||/||T2|| : 6.5673 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 | | 0.975279 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049008 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.036367 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043439 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052836 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.061080 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051104 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037473 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038682 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030761 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8612 % Double Excitation Contribution (+/-): 0.0091 % / 2.1297 % ||T1||/||T2|| : 6.7643 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 | | 0.776962 | | 4 1 | 3 2 | 14 | | 0.583458 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037895 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.033296 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.040857 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.044991 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.036831 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.029971 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029249 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.301454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301469 8.203395 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.565526838116634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7367 % Double Excitation Contribution (+/-): 0.0077 % / 2.2557 % ||T1||/||T2|| : 6.5713 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 | | 0.975293 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.048951 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.036332 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043393 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052794 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.061039 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051085 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037456 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038675 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030763 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197724 Printed all double excitations greater than 0.030089 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.7890988040 Total MP2 energy: -7.8541052633 Total CC2 energy: -7.8542285163 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1395674 | 3.79782 | 30631.496 | 96.57 | | ^1A1 | 2 | 0.2357437 | 6.41491 | 51739.770 | 95.41 | | ^1A1 | 3 | 0.2490522 | 6.77706 | 54660.642 | 95.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1203794 | 3.27569 | 26420.218 | 99.50 | | ^3A1 | 2 | 0.2188012 | 5.95388 | 48021.315 | 99.22 | | ^3A1 | 3 | 0.2449363 | 6.66506 | 53757.315 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1820772 | 4.95457 | 39961.336 | 95.66 | | ^1B1 | 2 | 0.2629344 | 7.15481 | 57707.438 | 95.42 | | ^1B1 | 3 | 0.3131530 | 8.52133 | 68729.141 | 95.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1570458 | 4.27343 | 34467.561 | 99.48 | | ^3B1 | 2 | 0.2546560 | 6.92954 | 55890.534 | 98.87 | | ^3B1 | 3 | 0.3046877 | 8.29097 | 66871.209 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1820772 | 4.95457 | 39961.336 | 95.66 | | ^1B2 | 2 | 0.2629344 | 7.15481 | 57707.438 | 95.42 | | ^1B2 | 3 | 0.3131530 | 8.52133 | 68729.141 | 95.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1570458 | 4.27343 | 34467.561 | 99.48 | | ^3B2 | 2 | 0.2546560 | 6.92954 | 55890.534 | 98.87 | | ^3B2 | 3 | 0.3046877 | 8.29097 | 66871.209 | 99.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3088156 | 8.40330 | 67777.179 | 95.43 | | ^1A2 | 2 | 0.5659266 | 15.39965 | 124206.542 | 95.07 | | ^1A2 | 3 | 0.5895813 | 16.04332 | 129398.141 | 95.59 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3097399 | 8.42845 | 67980.055 | 99.07 | | ^3A2 | 2 | 0.5655803 | 15.39022 | 124130.526 | 99.17 | | ^3A2 | 3 | 0.5887669 | 16.02116 | 129219.388 | 99.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7146611486 2 ^1A1 -7.6184847771 3 ^1A1 -7.6051763040 1 ^3A1 -7.7338491461 2 ^3A1 -7.6354273057 3 ^3A1 -7.6092921667 1 ^1B1 -7.6721512714 2 ^1B1 -7.5912940805 3 ^1B1 -7.5410755034 1 ^3B1 -7.6971827497 2 ^3B1 -7.5995725053 3 ^3B1 -7.5495408662 1 ^1B2 -7.6721512714 2 ^1B2 -7.5912940805 3 ^1B2 -7.5410755034 1 ^3B2 -7.6971827497 2 ^3B2 -7.5995725053 3 ^3B2 -7.5495408662 1 ^1A2 -7.5454129644 2 ^1A2 -7.2883018670 3 ^1A2 -7.2646472005 1 ^3A2 -7.5444885910 2 ^3A2 -7.2886482197 3 ^3A2 -7.2654616579 Total SCF energy: -7.7890988040 Total RSTAR energy: -7.8542285163 Total CCSD energy: -7.8667008735 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1319078 | 3.58939 | 28950.423 | 91.91 | | ^1A1 | 2 | 0.2290907 | 6.23388 | 50279.604 | 91.11 | | ^1A1 | 3 | 0.2441827 | 6.64455 | 53591.917 | 92.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1181913 | 3.21615 | 25939.993 | 98.86 | | ^3A1 | 2 | 0.2145217 | 5.83743 | 47082.067 | 98.27 | | ^3A1 | 3 | 0.2404323 | 6.54250 | 52768.790 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1740127 | 4.73513 | 38191.382 | 90.98 | | ^1B1 | 2 | 0.2575206 | 7.00749 | 56519.230 | 91.56 | | ^1B1 | 3 | 0.3050272 | 8.30021 | 66945.722 | 91.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1527111 | 4.15548 | 33516.213 | 98.51 | | ^3B1 | 2 | 0.2501096 | 6.80583 | 54892.703 | 97.89 | | ^3B1 | 3 | 0.2975932 | 8.09792 | 65314.159 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1740127 | 4.73513 | 38191.382 | 90.98 | | ^1B2 | 2 | 0.2575206 | 7.00749 | 56519.230 | 91.56 | | ^1B2 | 3 | 0.3050272 | 8.30021 | 66945.722 | 91.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1527111 | 4.15548 | 33516.213 | 98.51 | | ^3B2 | 2 | 0.2501096 | 6.80583 | 54892.703 | 97.89 | | ^3B2 | 3 | 0.2975932 | 8.09792 | 65314.159 | 97.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3019329 | 8.21601 | 66266.619 | 91.17 | | ^1A2 | 2 | 0.5385153 | 14.65375 | 118190.450 | 51.83 | | ^1A2 | 3 | 0.5749987 | 15.64651 | 126197.630 | 78.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3018298 | 8.21321 | 66243.986 | 97.80 | | ^3A2 | 2 | 0.5578763 | 15.18059 | 122439.705 | 97.93 | | ^3A2 | 3 | 0.5797177 | 15.77492 | 127233.318 | 97.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7347930405 2 ^1A1 -7.6376101377 3 ^1A1 -7.6225181326 1 ^3A1 -7.7485095677 2 ^3A1 -7.6521791877 3 ^3A1 -7.6262685724 1 ^1B1 -7.6926881332 2 ^1B1 -7.6091803103 3 ^1B1 -7.5616737191 1 ^3B1 -7.7139897714 2 ^3B1 -7.6165913135 3 ^3B1 -7.5691076655 1 ^1B2 -7.6926881332 2 ^1B2 -7.6091803103 3 ^1B2 -7.5616737191 1 ^3B2 -7.7139897714 2 ^3B2 -7.6165913135 3 ^3B2 -7.5691076655 1 ^1A2 -7.5647679387 2 ^1A2 -7.3281855526 3 ^1A2 -7.2917021577 1 ^3A2 -7.5648710605 2 ^3A2 -7.3088245258 3 ^3A2 -7.2869832181 Total SCF energy: -7.7890988040 Total RSTAR energy: -7.8667008735 Total CC3 energy: -7.8669960772 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1313552 | 3.57436 | 28829.129 | 91.59 | | ^1A1 | 2 | 0.2286117 | 6.22084 | 50174.474 | 90.87 | | ^1A1 | 3 | 0.2437731 | 6.63340 | 53502.016 | 92.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1181352 | 3.21462 | 25927.669 | 98.82 | | ^3A1 | 2 | 0.2142377 | 5.82970 | 47019.733 | 98.21 | | ^3A1 | 3 | 0.2400739 | 6.53274 | 52690.140 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1735057 | 4.72133 | 38080.091 | 90.71 | | ^1B1 | 2 | 0.2570992 | 6.99603 | 56426.760 | 91.31 | | ^1B1 | 3 | 0.3045933 | 8.28841 | 66850.510 | 90.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1524844 | 4.14931 | 33466.453 | 98.46 | | ^3B1 | 2 | 0.2497454 | 6.79592 | 54812.788 | 97.82 | | ^3B1 | 3 | 0.2972384 | 8.08827 | 65236.277 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1735057 | 4.72133 | 38080.091 | 90.71 | | ^1B2 | 2 | 0.2570992 | 6.99603 | 56426.760 | 91.31 | | ^1B2 | 3 | 0.3045933 | 8.28841 | 66850.510 | 90.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1524844 | 4.14931 | 33466.453 | 98.46 | | ^3B2 | 2 | 0.2497454 | 6.79592 | 54812.788 | 97.82 | | ^3B2 | 3 | 0.2972384 | 8.08827 | 65236.277 | 97.83 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3015153 | 8.20465 | 66174.967 | 90.92 | | ^1A2 | 2 | 0.5328325 | 14.49911 | 116943.226 | 41.45 | | ^1A2 | 3 | 0.5728672 | 15.58851 | 125729.811 | 74.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3014692 | 8.20340 | 66164.850 | 97.74 | | ^3A2 | 2 | 0.5575334 | 15.17125 | 122364.430 | 97.86 | | ^3A2 | 3 | 0.5793240 | 15.76421 | 127146.922 | 97.69 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7356408989 2 ^1A1 -7.6383843496 3 ^1A1 -7.6232229531 1 ^3A1 -7.7488609226 2 ^3A1 -7.6527584090 3 ^3A1 -7.6269221330 1 ^1B1 -7.6934904147 2 ^1B1 -7.6098968408 3 ^1B1 -7.5624027369 1 ^3B1 -7.7145116966 2 ^3B1 -7.6172506380 3 ^3B1 -7.5697577239 1 ^1B2 -7.6934904147 2 ^1B2 -7.6098968408 3 ^1B2 -7.5624027369 1 ^3B2 -7.7145116966 2 ^3B2 -7.6172506380 3 ^3B2 -7.5697577239 1 ^1A2 -7.5654807377 2 ^1A2 -7.3341635276 3 ^1A2 -7.2941289017 1 ^3A2 -7.5655268381 2 ^3A2 -7.3094627061 3 ^3A2 -7.2876720682 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2221.846 569.312 Date and time (Linux) : Sat Jan 18 07:31:30 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 37 minutes 5 seconds Total wall time used in DALTON: 9 minutes 30 seconds Date and time (Linux) : Sat Jan 18 07:31:30 2020 Host name : nazare094.cluster