************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 18 07:26:54 2020 Host name : nazare101 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.600 ******************************************************************* *********** 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 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 2.38 seconds Total CPU time used in HERMIT: 2.69 seconds Total wall time used in HERMIT: 0.69 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.546277 -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 07:26:55 2020 Host name : nazare101 Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.88 seconds WALL time used in FORMSUP is 0.32 seconds @ 1 -7.74229183693 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 : 1.364 0.443 .-----------------------------------. | --- 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 07:26:55 2020 Host name : nazare101 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9907 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 : 1.45 seconds Total wall time used in SIRIUS : 0.47 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare101 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4608 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster MP2 energy : -7.8200582350463872 Iter. 1: Coupled cluster CC2 energy : -7.8200561699597388 Iter. 2: Coupled cluster CC2 energy : -7.8201154095387446 Iter. 3: Coupled cluster CC2 energy : -7.8201173841746074 Iter. 4: Coupled cluster CC2 energy : -7.8201163663876727 Iter. 5: Coupled cluster CC2 energy : -7.8201167592822713 Iter. 6: Coupled cluster CC2 energy : -7.8201167874280113 Iter. 7: Coupled cluster CC2 energy : -7.8201167764638679 Iter. 8: Coupled cluster CC2 energy : -7.8201167777477769 CC2 energy converged to within 0.10D-07 is -7.820116777748 Final 2-norm of the CC vector function: 2.28914381D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7890988040 Total MP2 energy: -7.8200582350 Total CC2 energy: -7.8201167777 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1418560117 3.8600984359 2 0.2355648877 6.4100466644 3 0.2495438616 6.7904338960 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.678260766083140 @@ 1 2 -7.584551890089572 @@ 1 3 -7.570572916119608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5778 % Double Excitation Contribution : 3.4222 % ||T1||/||T2|| : 5.3123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.801357 | | 1 1 | 3 1 | 3 | | -0.511552 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058005 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.041041 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.076158 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.061486 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.056976 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.047140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196548 Printed all double excitations greater than 0.036998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4390 % Double Excitation Contribution : 4.5610 % ||T1||/||T2|| : 4.5744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.230999 | | 1 1 | 2 1 | 2 | | 0.862148 | | 1 1 | 3 1 | 3 | | -0.267227 | | 1 1 | 6 1 | 6 | | 0.226367 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084541 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.062413 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.084392 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.077489 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.065240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8667 % Double Excitation Contribution : 4.1333 % ||T1||/||T2|| : 4.8160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.509777 | | 1 1 | 2 1 | 2 | | 0.371336 | | 1 1 | 3 1 | 3 | | 0.690471 | | 1 1 | 7 1 | 7 | | 0.243972 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.052992 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.055666 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.045899 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.066143 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.041490 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.041447 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.060974 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.063080 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.045664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040661 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1219551634 3.3185688070 2 0.2183450816 5.9414719056 3 0.2453256949 6.6756517397 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.698161614373588 @@ 1 2 -7.601771696153844 @@ 1 3 -7.574791082876912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5285 % Double Excitation Contribution (+/-): 0.0000 % / 0.4715 % ||T1||/||T2|| : 14.5294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.758437 | | 1 1 | 3 1 | 3 | | -0.526712 | | 1 1 | 7 1 | 7 | | -0.257498 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.016827 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026319 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.020410 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.014092 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021755 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.016544 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.015305 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.014960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2259 % Double Excitation Contribution (+/-): 0.0000 % / 0.7741 % ||T1||/||T2|| : 11.3219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.827263 | | 1 1 | 4 1 | 4 | | 0.322631 | | 1 1 | 6 1 | 6 | | 0.242240 | | 1 1 | 7 1 | 7 | | 0.257320 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036374 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018270 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025025 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027880 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.028494 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.029781 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.018424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8320 % Double Excitation Contribution (+/-): 0.0000 % / 1.1680 % ||T1||/||T2|| : 9.1986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.611832 | | 1 1 | 3 1 | 3 | | 0.703189 | | 1 1 | 6 1 | 6 | | -0.208990 | | 1 1 | 7 1 | 7 | | 0.236085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.021982 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.050180 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033019 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.035916 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.025822 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025499 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.030778 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.021924 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.024036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021615 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1831870851 4.9847741557 2 0.2634560054 7.1690025852 3 0.3130647246 8.5189245032 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.636929692619348 @@ 2 2 -7.556660772354548 @@ 2 3 -7.507052053165188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6529 % Double Excitation Contribution : 4.3471 % ||T1||/||T2|| : 4.6908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.723788 | | 2 1 | 2 1 | 2 | | -0.602148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061821 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.046571 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.046618 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.066544 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.056804 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.049280 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048800 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.049389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4346 % Double Excitation Contribution : 4.5654 % ||T1||/||T2|| : 4.5721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.645294 | | 2 1 | 2 1 | 2 | | 0.672146 | | 2 1 | 4 1 | 4 | | 0.281815 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061339 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.058501 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067613 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059359 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.052696 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.049324 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.045780 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054240 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.052917 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.044083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195381 Printed all double excitations greater than 0.042734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7057 % Double Excitation Contribution : 4.2943 % ||T1||/||T2|| : 4.7209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.951619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.062505 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.062541 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.047832 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.081321 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.082582 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.068119 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.046957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195659 Printed all double excitations greater than 0.041445 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1576169469 4.2889752996 2 0.2546989473 6.9307109123 3 0.3046644190 8.2903405599 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.662499830865857 @@ 2 2 -7.565417830466496 @@ 2 3 -7.515452358770652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4987 % Double Excitation Contribution (+/-): 0.0000 % / 0.5013 % ||T1||/||T2|| : 14.0884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.604191 | | 2 1 | 2 1 | 2 | | 0.653231 | | 2 1 | 3 1 | 3 | | 0.285520 | | 2 1 | 4 1 | 4 | | 0.308659 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017383 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015627 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021214 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.020025 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018393 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.017053 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016030 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.015255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8826 % Double Excitation Contribution (+/-): 0.0000 % / 1.1174 % ||T1||/||T2|| : 9.4070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.782524 | | 2 1 | 2 1 | 2 | | 0.492529 | | 2 1 | 4 1 | 4 | | 0.299197 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034388 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029009 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027830 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039207 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037235 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1121 % Double Excitation Contribution (+/-): 0.0000 % / 0.8879 % ||T1||/||T2|| : 10.5654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.377642 | | 2 1 | 3 1 | 3 | | 0.899271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.020117 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031674 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.023130 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.024791 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.033267 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029761 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.030468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018846 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1831870851 4.9847741557 2 0.2634560054 7.1690025852 3 0.3130647246 8.5189245032 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.636929692619344 @@ 3 2 -7.556660772354546 @@ 3 3 -7.507052053165169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6529 % Double Excitation Contribution : 4.3471 % ||T1||/||T2|| : 4.6908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.723788 | | 3 1 | 2 1 | 2 | | -0.602148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061821 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.046571 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.046618 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.066544 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.056804 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.049280 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048800 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.049389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4346 % Double Excitation Contribution : 4.5654 % ||T1||/||T2|| : 4.5721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.645294 | | 3 1 | 2 1 | 2 | | 0.672146 | | 3 1 | 4 1 | 4 | | 0.281815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061339 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.058501 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067613 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059359 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.052696 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.049324 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.045780 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054240 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.052917 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.044083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195381 Printed all double excitations greater than 0.042734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7057 % Double Excitation Contribution : 4.2943 % ||T1||/||T2|| : 4.7209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.951619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.062505 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.062541 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.047832 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.081321 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.082582 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.068119 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.046957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195659 Printed all double excitations greater than 0.041445 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1576169469 4.2889752996 2 0.2546989473 6.9307109123 3 0.3046644190 8.2903405599 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.662499830865856 @@ 3 2 -7.565417830466497 @@ 3 3 -7.515452358770643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4987 % Double Excitation Contribution (+/-): 0.0000 % / 0.5013 % ||T1||/||T2|| : 14.0884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.604191 | | 3 1 | 2 1 | 2 | | 0.653231 | | 3 1 | 3 1 | 3 | | 0.285520 | | 3 1 | 4 1 | 4 | | 0.308659 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017383 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015627 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021214 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.020025 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018393 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.017053 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016030 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.015255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8826 % Double Excitation Contribution (+/-): 0.0000 % / 1.1174 % ||T1||/||T2|| : 9.4070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.782524 | | 3 1 | 2 1 | 2 | | 0.492529 | | 3 1 | 4 1 | 4 | | 0.299197 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034388 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029009 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027830 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039207 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037235 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1121 % Double Excitation Contribution (+/-): 0.0000 % / 0.8879 % ||T1||/||T2|| : 10.5654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.377642 | | 3 1 | 3 1 | 3 | | 0.899271 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.020117 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031674 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.023130 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.024791 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.033267 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029761 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.030468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018846 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 36 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3087170842 8.4006191902 2 0.5662820837 15.4093193498 3 0.5895559591 16.0426337175 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.511399693553068 @@ 4 2 -7.253834694084162 @@ 4 3 -7.230560818603718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4463 % Double Excitation Contribution : 4.5537 % ||T1||/||T2|| : 4.5782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.965322 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.076301 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.060623 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.058135 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.088168 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.073995 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.066049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195393 Printed all double excitations greater than 0.042679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0735 % Double Excitation Contribution : 4.9265 % ||T1||/||T2|| : 4.3930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.809268 | | 4 1 | 3 1 | 3 | | 0.515118 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.047025 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.057485 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.047525 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.062820 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.056592 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.047963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6277 % Double Excitation Contribution : 4.3723 % ||T1||/||T2|| : 4.6767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.534345 | | 4 1 | 3 1 | 3 | | 0.814711 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.042560 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.043219 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.047415 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.060457 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.059254 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.051796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195579 Printed all double excitations greater than 0.041820 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3096332353 8.4255489289 2 0.5658328176 15.3970941995 3 0.5887931960 16.0218778752 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.510483542483595 @@ 4 2 -7.254283960102816 @@ 4 3 -7.231323581797155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0807 % Double Excitation Contribution (+/-): 0.0000 % / 0.9193 % ||T1||/||T2|| : 10.3815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.982433 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.033837 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.028308 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.026441 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.038897 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.036830 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.032607 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.020976 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.019676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1909 % Double Excitation Contribution (+/-): 0.0000 % / 0.8091 % ||T1||/||T2|| : 11.0722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.771666 | | 4 1 | 3 1 | 3 | | 0.602033 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.024617 | | 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | -0.019455 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.019156 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.028534 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024689 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.022106 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.018841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1879 % Double Excitation Contribution (+/-): 0.0000 % / 0.8121 % ||T1||/||T2|| : 11.0515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.614267 | | 4 1 | 3 1 | 3 | | 0.779540 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.021275 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024888 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.021740 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019447 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.022802 | | 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | -0.018080 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.018294 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.025494 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.024399 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.023512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018023 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.8201167777477769 Iter. 1: Coupled cluster CCSD energy : -7.8253334029431043 Iter. 2: Coupled cluster CCSD energy : -7.8283739220958122 Iter. 3: Coupled cluster CCSD energy : -7.8284642497457808 Iter. 4: Coupled cluster CCSD energy : -7.8285176331412121 Iter. 5: Coupled cluster CCSD energy : -7.8285295123073109 Iter. 6: Coupled cluster CCSD energy : -7.8285290926944349 Iter. 7: Coupled cluster CCSD energy : -7.8285300820645700 Iter. 8: Coupled cluster CCSD energy : -7.8285315520518139 Iter. 9: Coupled cluster CCSD energy : -7.8285314091011626 Iter. 10: Coupled cluster CCSD energy : -7.8285313565870434 Iter. 11: Coupled cluster CCSD energy : -7.8285313388269779 Iter. 12: Coupled cluster CCSD energy : -7.8285313544591348 Iter. 13: Coupled cluster CCSD energy : -7.8285313622376780 CCSD energy converged to within 0.10D-07 is -7.828531362238 Final 2-norm of the CC vector function: 2.31153649D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7890988040 Total RSTAR energy: -7.8201167777 Total CCSD energy: -7.8285313622 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1328671180 3.6154981980 2 0.2276384034 6.1943560555 3 0.2434528219 6.6246882745 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.695664244193505 @@ 1 2 -7.600892958849485 @@ 1 3 -7.585078540308932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2067 % Double Excitation Contribution : 8.7933 % ||T1||/||T2|| : 3.2206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.775638 | | 1 1 | 3 1 | 3 | | -0.500813 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116934 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085857 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.103676 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073244 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.067949 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.064954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.191004 Printed all double excitations greater than 0.059307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6132 % Double Excitation Contribution : 9.3868 % ||T1||/||T2|| : 3.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.855749 | | 1 1 | 3 1 | 3 | | -0.222193 | | 1 1 | 6 1 | 6 | | 0.226394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104517 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.067294 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.062773 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.108061 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.120080 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.099544 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.074044 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.062011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8294 % Double Excitation Contribution : 8.1706 % ||T1||/||T2|| : 3.3525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.523999 | | 1 1 | 2 1 | 2 | | 0.304387 | | 1 1 | 3 1 | 3 | | 0.682496 | | 1 1 | 7 1 | 7 | | 0.240520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060069 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.063304 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.078445 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.060807 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.075590 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103340 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.068828 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.057955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.191655 Printed all double excitations greater than 0.057169 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1194417597 3.2501756139 2 0.2131908465 5.8012180334 3 0.2396887567 6.5222628480 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.709089602539015 @@ 1 2 -7.615340515763990 @@ 1 3 -7.588842605587260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8047 % Double Excitation Contribution (+/-): 0.0000 % / 1.1953 % ||T1||/||T2|| : 9.0919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.765716 | | 1 1 | 3 1 | 3 | | -0.526992 | | 1 1 | 7 1 | 7 | | -0.240684 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023339 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036106 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034210 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035019 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.025993 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023752 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.026876 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1511 % Double Excitation Contribution (+/-): 0.0000 % / 1.8489 % ||T1||/||T2|| : 7.2860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.839372 | | 1 1 | 4 1 | 4 | | 0.313777 | | 1 1 | 6 1 | 6 | | 0.245176 | | 1 1 | 7 1 | 7 | | 0.250531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047825 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.041744 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034624 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046170 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.042628 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029771 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.034021 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028364 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.030076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198142 Printed all double excitations greater than 0.027195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7088 % Double Excitation Contribution (+/-): 0.0000 % / 2.2912 % ||T1||/||T2|| : 6.5303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.606486 | | 1 1 | 3 1 | 3 | | 0.700266 | | 1 1 | 6 1 | 6 | | -0.201092 | | 1 1 | 7 1 | 7 | | 0.252029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064505 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036172 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.054007 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036992 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.037491 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032290 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.034708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030273 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1738925756 4.7318576850 2 0.2568253674 6.9885737474 3 0.3037476153 8.2653930631 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.654638786670369 @@ 2 2 -7.571705994829822 @@ 2 3 -7.524783746926575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3871 % Double Excitation Contribution : 9.6129 % ||T1||/||T2|| : 3.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.693035 | | 2 1 | 2 1 | 2 | | -0.592740 | | 2 1 | 4 1 | 4 | | -0.191133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.190144 Printed all double excitations greater than 0.062009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0168 % Double Excitation Contribution : 8.9832 % ||T1||/||T2|| : 3.1831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.644897 | | 2 1 | 2 1 | 2 | | 0.641641 | | 2 1 | 4 1 | 4 | | 0.275191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067331 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073836 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.086715 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075818 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068063 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064857 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069397 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081245 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.063686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190805 Printed all double excitations greater than 0.059944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5889 % Double Excitation Contribution : 9.4111 % ||T1||/||T2|| : 3.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.093246 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.075992 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.083135 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105690 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.128218 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.104427 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068495 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084211 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.065704 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.069223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.190356 Printed all double excitations greater than 0.061355 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1527996679 4.1578904709 2 0.2491315978 6.7792156269 3 0.2964675233 8.0672916813 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.675731694319322 @@ 2 2 -7.579399764425904 @@ 2 3 -7.532063838974016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4085 % Double Excitation Contribution (+/-): 0.0000 % / 1.5915 % ||T1||/||T2|| : 7.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.611309 | | 2 1 | 2 1 | 2 | | 0.648890 | | 2 1 | 3 1 | 3 | | 0.278954 | | 2 1 | 4 1 | 4 | | 0.296980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7623 % Double Excitation Contribution (+/-): 0.0000 % / 2.2377 % ||T1||/||T2|| : 6.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.766213 | | 2 1 | 2 1 | 2 | | 0.506284 | | 2 1 | 4 1 | 4 | | 0.304688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041271 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030132 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037883 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044340 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.053418 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045012 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031126 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034557 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7597 % Double Excitation Contribution (+/-): 0.0000 % / 2.2403 % ||T1||/||T2|| : 6.6058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.353934 | | 2 1 | 3 1 | 3 | | 0.901146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.047895 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.031555 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042352 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.046544 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.054294 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.047723 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032598 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034476 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029935 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1738925756 4.7318576850 2 0.2568253674 6.9885737474 3 0.3037476153 8.2653930631 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.654638786670369 @@ 3 2 -7.571705994829824 @@ 3 3 -7.524783746926566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3871 % Double Excitation Contribution : 9.6129 % ||T1||/||T2|| : 3.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.693035 | | 3 1 | 2 1 | 2 | | -0.592740 | | 3 1 | 4 1 | 4 | | -0.191133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.190144 Printed all double excitations greater than 0.062009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0168 % Double Excitation Contribution : 8.9832 % ||T1||/||T2|| : 3.1831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.644897 | | 3 1 | 2 1 | 2 | | 0.641641 | | 3 1 | 4 1 | 4 | | 0.275191 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067331 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073836 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.086715 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075818 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068063 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064857 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069397 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081245 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.063686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190805 Printed all double excitations greater than 0.059944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5889 % Double Excitation Contribution : 9.4111 % ||T1||/||T2|| : 3.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.093246 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.075992 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.083135 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105690 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.128218 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.104427 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068495 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084211 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.065704 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.069223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.190356 Printed all double excitations greater than 0.061355 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1527996679 4.1578904709 2 0.2491315978 6.7792156269 3 0.2964675233 8.0672916813 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.675731694319322 @@ 3 2 -7.579399764425904 @@ 3 3 -7.532063838974012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4085 % Double Excitation Contribution (+/-): 0.0000 % / 1.5915 % ||T1||/||T2|| : 7.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.611309 | | 3 1 | 2 1 | 2 | | 0.648890 | | 3 1 | 3 1 | 3 | | 0.278954 | | 3 1 | 4 1 | 4 | | 0.296980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7623 % Double Excitation Contribution (+/-): 0.0000 % / 2.2377 % ||T1||/||T2|| : 6.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.766213 | | 3 1 | 2 1 | 2 | | 0.506284 | | 3 1 | 4 1 | 4 | | 0.304688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041271 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030132 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037883 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044340 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.053418 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045012 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031126 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034557 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7597 % Double Excitation Contribution (+/-): 0.0000 % / 2.2403 % ||T1||/||T2|| : 6.6058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.353934 | | 3 1 | 3 1 | 3 | | 0.901146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.047895 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.031555 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042352 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.046544 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.054294 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.047723 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032598 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034476 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029935 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3006161267 8.1801809236 2 0.5343469188 14.5403193099 3 0.5735216964 15.6063192338 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.527915235527728 @@ 4 2 -7.294184443399408 @@ 4 3 -7.255009665826752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6578 % Double Excitation Contribution : 9.3422 % ||T1||/||T2|| : 3.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.939950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.098325 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.072153 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086850 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.105164 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.120853 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100628 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073344 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076739 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.070813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.190429 Printed all double excitations greater than 0.061130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.1279 % Double Excitation Contribution : 53.8721 % ||T1||/||T2|| : 0.9253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.422016 | | 4 1 | 3 1 | 3 | | 0.505433 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.193432 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.193432 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.278203 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.173024 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.185648 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.173024 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.185648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8453 Printed all single excitations greater than 0.135835 Printed all double excitations greater than 0.146795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2971 % Double Excitation Contribution : 22.7029 % ||T1||/||T2|| : 1.8452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.844362 | | 4 1 | 3 1 | 3 | | 0.233965 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095503 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.123223 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.123223 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.132792 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.097052 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.097052 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.100896 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.101405 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.112449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.175838 Printed all double excitations greater than 0.095295 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3006020673 8.1797983470 2 0.5571725295 15.1614357720 3 0.5786266377 15.7452317513 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.527929294959291 @@ 4 2 -7.271358832717308 @@ 4 3 -7.249904724586044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6671 % Double Excitation Contribution (+/-): 0.0000 % / 2.3329 % ||T1||/||T2|| : 6.4703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.975080 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.050409 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.036971 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044698 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053539 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.062448 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051981 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038016 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039563 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031397 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.036807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7987 % Double Excitation Contribution (+/-): 0.0000 % / 2.2013 % ||T1||/||T2|| : 6.6655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.769049 | | 4 1 | 3 1 | 3 | | 0.593747 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038761 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.034086 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.041102 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.045781 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.037239 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.030151 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030079 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6247 % Double Excitation Contribution (+/-): 0.0000 % / 2.3753 % ||T1||/||T2|| : 6.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.605019 | | 4 1 | 3 1 | 3 | | 0.776415 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030911 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033680 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037315 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031244 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.039252 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034679 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.040457 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.048354 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.040699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197610 Printed all double excitations greater than 0.030824 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.8285313622376780 Iter. 1: Coupled cluster CC3 energy : -7.8285313605324758 CC3 energy converged to within 0.10D-07 is -7.828531360532 Final 2-norm of the CC vector function: 1.02357970D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7890988040 Total RSTAR energy: -7.8285313622 Total CC3 energy: -7.8285313605 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.243453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1328671210 3.6154982781 2 0.2276384038 6.1943560661 3 0.2434528236 6.6246883205 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.695664239545313 @@ 1 2 -7.600892956757626 @@ 1 3 -7.585078536912802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2067 % Double Excitation Contribution : 8.7933 % ||T1||/||T2|| : 3.2206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.775638 | | 1 1 | 3 1 | 3 | | -0.500813 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116934 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085857 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.103676 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073244 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.067949 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.064954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.191004 Printed all double excitations greater than 0.059307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6132 % Double Excitation Contribution : 9.3868 % ||T1||/||T2|| : 3.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.855749 | | 1 1 | 3 1 | 3 | | -0.222193 | | 1 1 | 6 1 | 6 | | 0.226394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104517 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.067294 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.062773 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.108061 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.120080 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.099544 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.074044 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.062011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8294 % Double Excitation Contribution : 8.1706 % ||T1||/||T2|| : 3.3525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.523999 | | 1 1 | 2 1 | 2 | | 0.304387 | | 1 1 | 3 1 | 3 | | 0.682496 | | 1 1 | 7 1 | 7 | | 0.240520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060069 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.063304 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.078445 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.060807 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.075590 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103340 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.068828 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.057955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.191655 Printed all double excitations greater than 0.057169 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= 0.243453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132867 3.615498 2 0.227638 6.194356 3 0.243453 6.624688 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 -7.585078536912964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2067 % Double Excitation Contribution : 8.7933 % ||T1||/||T2|| : 3.2206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.775638 | | 1 1 | 3 1 | 3 | | -0.500813 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116934 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085857 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.103676 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073244 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.067949 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.064954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.191004 Printed all double excitations greater than 0.059307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6132 % Double Excitation Contribution : 9.3868 % ||T1||/||T2|| : 3.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.855749 | | 1 1 | 3 1 | 3 | | -0.222193 | | 1 1 | 6 1 | 6 | | 0.226394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104517 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.067294 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.062773 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.108061 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.120080 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.099544 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.074044 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.062011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8294 % Double Excitation Contribution : 8.1706 % ||T1||/||T2|| : 3.3525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.523999 | | 1 1 | 2 1 | 2 | | 0.304387 | | 1 1 | 3 1 | 3 | | 0.682496 | | 1 1 | 7 1 | 7 | | 0.240520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060069 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.063304 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.078445 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.060807 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.075590 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103340 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.068828 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.057955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.191655 Printed all double excitations greater than 0.057169 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= 0.227638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132867 3.615498 2 0.227638 6.194356 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.600892956757920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2067 % Double Excitation Contribution : 8.7933 % ||T1||/||T2|| : 3.2206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.775638 | | 1 1 | 3 1 | 3 | | -0.500813 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116934 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085857 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.103676 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073244 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.067949 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.064954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.191004 Printed all double excitations greater than 0.059307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6132 % Double Excitation Contribution : 9.3868 % ||T1||/||T2|| : 3.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.855749 | | 1 1 | 3 1 | 3 | | -0.222193 | | 1 1 | 6 1 | 6 | | 0.226394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104517 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.067294 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.062773 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.108061 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.120080 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.099544 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.074044 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.062011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132867 3.615498 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.695664239545263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2067 % Double Excitation Contribution : 8.7933 % ||T1||/||T2|| : 3.2206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.775638 | | 1 1 | 3 1 | 3 | | -0.500813 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116934 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085857 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.103676 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.073244 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.067949 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.064954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.191004 Printed all double excitations greater than 0.059307 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.239689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1194417570 3.2501755417 2 0.2131908486 5.8012180916 3 0.2396887593 6.5222629211 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.709089603487452 @@ 1 2 -7.615340511922070 @@ 1 3 -7.588842601197438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8047 % Double Excitation Contribution (+/-): 0.0000 % / 1.1953 % ||T1||/||T2|| : 9.0919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.765716 | | 1 1 | 3 1 | 3 | | -0.526992 | | 1 1 | 7 1 | 7 | | -0.240684 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023339 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036106 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034210 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035019 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.025993 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023752 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.026876 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1511 % Double Excitation Contribution (+/-): 0.0000 % / 1.8489 % ||T1||/||T2|| : 7.2860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.839372 | | 1 1 | 4 1 | 4 | | 0.313777 | | 1 1 | 6 1 | 6 | | 0.245176 | | 1 1 | 7 1 | 7 | | 0.250531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047825 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.041744 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034624 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046170 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.042628 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029771 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.034021 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028364 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.030076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198142 Printed all double excitations greater than 0.027195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7088 % Double Excitation Contribution (+/-): 0.0000 % / 2.2912 % ||T1||/||T2|| : 6.5303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.606486 | | 1 1 | 3 1 | 3 | | 0.700266 | | 1 1 | 6 1 | 6 | | -0.201092 | | 1 1 | 7 1 | 7 | | 0.252029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064505 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036172 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.054007 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036992 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.037491 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032290 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.034708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030273 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= 0.239689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119442 3.250176 2 0.213191 5.801218 3 0.239689 6.522263 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 -7.588842601197582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8047 % Double Excitation Contribution (+/-): 0.0000 % / 1.1953 % ||T1||/||T2|| : 9.0919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.765716 | | 1 1 | 3 1 | 3 | | -0.526992 | | 1 1 | 7 1 | 7 | | -0.240684 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023339 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036106 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034210 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035019 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.025993 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023752 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.026876 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1511 % Double Excitation Contribution (+/-): 0.0000 % / 1.8489 % ||T1||/||T2|| : 7.2860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.839372 | | 1 1 | 4 1 | 4 | | 0.313777 | | 1 1 | 6 1 | 6 | | 0.245176 | | 1 1 | 7 1 | 7 | | 0.250531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047825 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.041744 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034624 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046170 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.042628 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029771 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.034021 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028364 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.030076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198142 Printed all double excitations greater than 0.027195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7088 % Double Excitation Contribution (+/-): 0.0000 % / 2.2912 % ||T1||/||T2|| : 6.5303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.606486 | | 1 1 | 3 1 | 3 | | 0.700266 | | 1 1 | 6 1 | 6 | | -0.201092 | | 1 1 | 7 1 | 7 | | 0.252029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064505 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036172 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.054007 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036992 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.037491 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032290 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.034708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030273 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= 0.213191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119442 3.250176 2 0.213191 5.801218 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 -7.615340511922035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8047 % Double Excitation Contribution (+/-): 0.0000 % / 1.1953 % ||T1||/||T2|| : 9.0919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.765716 | | 1 1 | 3 1 | 3 | | -0.526992 | | 1 1 | 7 1 | 7 | | -0.240684 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023339 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036106 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034210 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035019 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.025993 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023752 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.026876 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1511 % Double Excitation Contribution (+/-): 0.0000 % / 1.8489 % ||T1||/||T2|| : 7.2860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.839372 | | 1 1 | 4 1 | 4 | | 0.313777 | | 1 1 | 6 1 | 6 | | 0.245176 | | 1 1 | 7 1 | 7 | | 0.250531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047825 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.041744 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034624 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046170 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.042628 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029771 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.034021 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028364 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.030076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198142 Printed all double excitations greater than 0.027195 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119442 3.250176 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.709089603487452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8047 % Double Excitation Contribution (+/-): 0.0000 % / 1.1953 % ||T1||/||T2|| : 9.0919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.765716 | | 1 1 | 3 1 | 3 | | -0.526992 | | 1 1 | 7 1 | 7 | | -0.240684 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023339 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036106 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034210 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035019 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.025993 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023752 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.026876 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021866 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.303748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1738925753 4.7318576768 2 0.2568253670 6.9885737360 3 0.3037476148 8.2653930498 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.654638785268759 @@ 2 2 -7.571705993543101 @@ 2 3 -7.524783745711061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3871 % Double Excitation Contribution : 9.6129 % ||T1||/||T2|| : 3.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.693035 | | 2 1 | 2 1 | 2 | | -0.592740 | | 2 1 | 4 1 | 4 | | -0.191133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.190144 Printed all double excitations greater than 0.062009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0168 % Double Excitation Contribution : 8.9832 % ||T1||/||T2|| : 3.1831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.644897 | | 2 1 | 2 1 | 2 | | 0.641641 | | 2 1 | 4 1 | 4 | | 0.275191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067331 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073836 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.086715 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075818 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068063 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064857 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069397 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081245 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.063686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190805 Printed all double excitations greater than 0.059944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5889 % Double Excitation Contribution : 9.4111 % ||T1||/||T2|| : 3.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.093246 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.075992 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.083135 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105690 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.128218 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.104427 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068495 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084211 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.065704 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.069223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.190356 Printed all double excitations greater than 0.061355 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= 0.303748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173893 4.731858 2 0.256825 6.988574 3 0.303748 8.265393 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 -7.524783745711064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3871 % Double Excitation Contribution : 9.6129 % ||T1||/||T2|| : 3.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.693035 | | 2 1 | 2 1 | 2 | | -0.592740 | | 2 1 | 4 1 | 4 | | -0.191133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.190144 Printed all double excitations greater than 0.062009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0168 % Double Excitation Contribution : 8.9832 % ||T1||/||T2|| : 3.1831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.644897 | | 2 1 | 2 1 | 2 | | 0.641641 | | 2 1 | 4 1 | 4 | | 0.275191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067331 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073836 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.086715 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075818 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068063 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064857 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069397 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081245 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.063686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190805 Printed all double excitations greater than 0.059944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5889 % Double Excitation Contribution : 9.4111 % ||T1||/||T2|| : 3.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.093246 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.075992 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.083135 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105690 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.128218 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.104427 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068495 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084211 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.065704 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.069223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.190356 Printed all double excitations greater than 0.061355 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= 0.256825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173893 4.731858 2 0.256825 6.988574 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.571705993543101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3871 % Double Excitation Contribution : 9.6129 % ||T1||/||T2|| : 3.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.693035 | | 2 1 | 2 1 | 2 | | -0.592740 | | 2 1 | 4 1 | 4 | | -0.191133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.190144 Printed all double excitations greater than 0.062009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0168 % Double Excitation Contribution : 8.9832 % ||T1||/||T2|| : 3.1831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.644897 | | 2 1 | 2 1 | 2 | | 0.641641 | | 2 1 | 4 1 | 4 | | 0.275191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067331 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073836 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.086715 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075818 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068063 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064857 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069397 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081245 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.063686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190805 Printed all double excitations greater than 0.059944 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173893 4.731858 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.654638785268759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3871 % Double Excitation Contribution : 9.6129 % ||T1||/||T2|| : 3.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.693035 | | 2 1 | 2 1 | 2 | | -0.592740 | | 2 1 | 4 1 | 4 | | -0.191133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.190144 Printed all double excitations greater than 0.062009 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.296468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1527996690 4.1578905003 2 0.2491316003 6.7792156955 3 0.2964675258 8.0672917515 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.675731691532619 @@ 2 2 -7.579399760199819 @@ 2 3 -7.532063834689432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4085 % Double Excitation Contribution (+/-): 0.0000 % / 1.5915 % ||T1||/||T2|| : 7.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.611309 | | 2 1 | 2 1 | 2 | | 0.648890 | | 2 1 | 3 1 | 3 | | 0.278954 | | 2 1 | 4 1 | 4 | | 0.296980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7623 % Double Excitation Contribution (+/-): 0.0000 % / 2.2377 % ||T1||/||T2|| : 6.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.766213 | | 2 1 | 2 1 | 2 | | 0.506284 | | 2 1 | 4 1 | 4 | | 0.304688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041271 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030132 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037883 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044340 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.053418 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045012 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031126 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034557 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7597 % Double Excitation Contribution (+/-): 0.0000 % / 2.2403 % ||T1||/||T2|| : 6.6058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.353934 | | 2 1 | 3 1 | 3 | | 0.901146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.047895 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.031555 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042352 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.046544 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.054294 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.047723 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032598 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034476 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029935 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= 0.296468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152800 4.157891 2 0.249132 6.779216 3 0.296468 8.067292 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 -7.532063834689432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4085 % Double Excitation Contribution (+/-): 0.0000 % / 1.5915 % ||T1||/||T2|| : 7.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.611309 | | 2 1 | 2 1 | 2 | | 0.648890 | | 2 1 | 3 1 | 3 | | 0.278954 | | 2 1 | 4 1 | 4 | | 0.296980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7623 % Double Excitation Contribution (+/-): 0.0000 % / 2.2377 % ||T1||/||T2|| : 6.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.766213 | | 2 1 | 2 1 | 2 | | 0.506284 | | 2 1 | 4 1 | 4 | | 0.304688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041271 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030132 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037883 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044340 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.053418 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045012 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031126 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034557 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7597 % Double Excitation Contribution (+/-): 0.0000 % / 2.2403 % ||T1||/||T2|| : 6.6058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.353934 | | 2 1 | 3 1 | 3 | | 0.901146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.047895 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.031555 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042352 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.046544 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.054294 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.047723 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032598 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034476 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029935 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= 0.249132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152800 4.157891 2 0.249132 6.779216 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.579399760199819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4085 % Double Excitation Contribution (+/-): 0.0000 % / 1.5915 % ||T1||/||T2|| : 7.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.611309 | | 2 1 | 2 1 | 2 | | 0.648890 | | 2 1 | 3 1 | 3 | | 0.278954 | | 2 1 | 4 1 | 4 | | 0.296980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7623 % Double Excitation Contribution (+/-): 0.0000 % / 2.2377 % ||T1||/||T2|| : 6.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.766213 | | 2 1 | 2 1 | 2 | | 0.506284 | | 2 1 | 4 1 | 4 | | 0.304688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041271 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030132 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037883 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044340 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.053418 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045012 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031126 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034557 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029918 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152800 4.157891 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.675731691532619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4085 % Double Excitation Contribution (+/-): 0.0000 % / 1.5915 % ||T1||/||T2|| : 7.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.611309 | | 2 1 | 2 1 | 2 | | 0.648890 | | 2 1 | 3 1 | 3 | | 0.278954 | | 2 1 | 4 1 | 4 | | 0.296980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025231 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.303748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1738925753 4.7318576768 2 0.2568253670 6.9885737360 3 0.3037476148 8.2653930498 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.654638785268759 @@ 3 2 -7.571705993543103 @@ 3 3 -7.524783745711060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3871 % Double Excitation Contribution : 9.6129 % ||T1||/||T2|| : 3.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.693035 | | 3 1 | 2 1 | 2 | | -0.592740 | | 3 1 | 4 1 | 4 | | -0.191133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.190144 Printed all double excitations greater than 0.062009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0168 % Double Excitation Contribution : 8.9832 % ||T1||/||T2|| : 3.1831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.644897 | | 3 1 | 2 1 | 2 | | 0.641641 | | 3 1 | 4 1 | 4 | | 0.275191 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067331 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073836 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.086715 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075818 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068063 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064857 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069397 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081245 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.063686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190805 Printed all double excitations greater than 0.059944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5889 % Double Excitation Contribution : 9.4111 % ||T1||/||T2|| : 3.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.093246 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.075992 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.083135 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105690 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.128218 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.104427 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068495 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084211 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.065704 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.069223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.190356 Printed all double excitations greater than 0.061355 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= 0.303748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173893 4.731858 2 0.256825 6.988574 3 0.303748 8.265393 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 -7.524783745711059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3871 % Double Excitation Contribution : 9.6129 % ||T1||/||T2|| : 3.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.693035 | | 3 1 | 2 1 | 2 | | -0.592740 | | 3 1 | 4 1 | 4 | | -0.191133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.190144 Printed all double excitations greater than 0.062009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0168 % Double Excitation Contribution : 8.9832 % ||T1||/||T2|| : 3.1831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.644897 | | 3 1 | 2 1 | 2 | | 0.641641 | | 3 1 | 4 1 | 4 | | 0.275191 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067331 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073836 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.086715 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075818 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068063 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064857 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069397 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081245 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.063686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190805 Printed all double excitations greater than 0.059944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5889 % Double Excitation Contribution : 9.4111 % ||T1||/||T2|| : 3.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.093246 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.075992 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.083135 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.105690 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.128218 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.104427 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068495 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084211 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.065704 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.069223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.190356 Printed all double excitations greater than 0.061355 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= 0.256825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173893 4.731858 2 0.256825 6.988574 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.571705993543103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3871 % Double Excitation Contribution : 9.6129 % ||T1||/||T2|| : 3.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.693035 | | 3 1 | 2 1 | 2 | | -0.592740 | | 3 1 | 4 1 | 4 | | -0.191133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.190144 Printed all double excitations greater than 0.062009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0168 % Double Excitation Contribution : 8.9832 % ||T1||/||T2|| : 3.1831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.644897 | | 3 1 | 2 1 | 2 | | 0.641641 | | 3 1 | 4 1 | 4 | | 0.275191 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067331 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073836 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.086715 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075818 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068063 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064857 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069397 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081245 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.063686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.190805 Printed all double excitations greater than 0.059944 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173893 4.731858 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.654638785268758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3871 % Double Excitation Contribution : 9.6129 % ||T1||/||T2|| : 3.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.693035 | | 3 1 | 2 1 | 2 | | -0.592740 | | 3 1 | 4 1 | 4 | | -0.191133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076825 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067747 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079450 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090315 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073015 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.070001 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069332 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.075060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.190144 Printed all double excitations greater than 0.062009 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.296468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1527996690 4.1578905003 2 0.2491316003 6.7792156955 3 0.2964675258 8.0672917515 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.675731691532619 @@ 3 2 -7.579399760199819 @@ 3 3 -7.532063834689431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4085 % Double Excitation Contribution (+/-): 0.0000 % / 1.5915 % ||T1||/||T2|| : 7.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.611309 | | 3 1 | 2 1 | 2 | | 0.648890 | | 3 1 | 3 1 | 3 | | 0.278954 | | 3 1 | 4 1 | 4 | | 0.296980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7623 % Double Excitation Contribution (+/-): 0.0000 % / 2.2377 % ||T1||/||T2|| : 6.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.766213 | | 3 1 | 2 1 | 2 | | 0.506284 | | 3 1 | 4 1 | 4 | | 0.304688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041271 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030132 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037883 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044340 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.053418 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045012 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031126 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034557 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7597 % Double Excitation Contribution (+/-): 0.0000 % / 2.2403 % ||T1||/||T2|| : 6.6058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.353934 | | 3 1 | 3 1 | 3 | | 0.901146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.047895 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.031555 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042352 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.046544 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.054294 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.047723 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032598 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034476 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029935 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= 0.296468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152800 4.157891 2 0.249132 6.779216 3 0.296468 8.067292 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 -7.532063834689431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4085 % Double Excitation Contribution (+/-): 0.0000 % / 1.5915 % ||T1||/||T2|| : 7.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.611309 | | 3 1 | 2 1 | 2 | | 0.648890 | | 3 1 | 3 1 | 3 | | 0.278954 | | 3 1 | 4 1 | 4 | | 0.296980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7623 % Double Excitation Contribution (+/-): 0.0000 % / 2.2377 % ||T1||/||T2|| : 6.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.766213 | | 3 1 | 2 1 | 2 | | 0.506284 | | 3 1 | 4 1 | 4 | | 0.304688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041271 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030132 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037883 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044340 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.053418 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045012 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031126 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034557 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7597 % Double Excitation Contribution (+/-): 0.0000 % / 2.2403 % ||T1||/||T2|| : 6.6058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.353934 | | 3 1 | 3 1 | 3 | | 0.901146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.047895 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.031555 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042352 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.046544 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.054294 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.047723 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032598 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034476 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.032060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029935 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= 0.249132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152800 4.157891 2 0.249132 6.779216 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.579399760199819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4085 % Double Excitation Contribution (+/-): 0.0000 % / 1.5915 % ||T1||/||T2|| : 7.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.611309 | | 3 1 | 2 1 | 2 | | 0.648890 | | 3 1 | 3 1 | 3 | | 0.278954 | | 3 1 | 4 1 | 4 | | 0.296980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7623 % Double Excitation Contribution (+/-): 0.0000 % / 2.2377 % ||T1||/||T2|| : 6.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.766213 | | 3 1 | 2 1 | 2 | | 0.506284 | | 3 1 | 4 1 | 4 | | 0.304688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041271 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030132 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037883 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044340 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.053418 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045012 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031126 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034557 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | 0.030403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029918 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152800 4.157891 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.675731691532619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4085 % Double Excitation Contribution (+/-): 0.0000 % / 1.5915 % ||T1||/||T2|| : 7.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.611309 | | 3 1 | 2 1 | 2 | | 0.648890 | | 3 1 | 3 1 | 3 | | 0.278954 | | 3 1 | 4 1 | 4 | | 0.296980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028524 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030952 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035669 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030151 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026923 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029545 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033121 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.027656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025231 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.573522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3006161262 8.1801809105 2 0.5343469174 14.5403192705 3 0.5735216958 15.6063192173 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.527915234303808 @@ 4 2 -7.294184443142036 @@ 4 3 -7.255009664728014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6578 % Double Excitation Contribution : 9.3422 % ||T1||/||T2|| : 3.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.939950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.098325 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.072153 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086850 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.105164 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.120853 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100628 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073344 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076739 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.070813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.190429 Printed all double excitations greater than 0.061130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.1279 % Double Excitation Contribution : 53.8721 % ||T1||/||T2|| : 0.9253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.422016 | | 4 1 | 3 1 | 3 | | 0.505433 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.193432 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.193432 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.278203 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.173024 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.185648 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.173024 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.185648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8453 Printed all single excitations greater than 0.135835 Printed all double excitations greater than 0.146795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2971 % Double Excitation Contribution : 22.7029 % ||T1||/||T2|| : 1.8452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.844362 | | 4 1 | 3 1 | 3 | | 0.233965 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095503 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.123223 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.123223 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.132792 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.097052 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.097052 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.100896 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.101405 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.112449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.175838 Printed all double excitations greater than 0.095295 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= 0.573522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300616 8.180181 2 0.534347 14.540319 3 0.573522 15.606319 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.255009664728012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6578 % Double Excitation Contribution : 9.3422 % ||T1||/||T2|| : 3.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.939950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.098325 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.072153 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086850 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.105164 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.120853 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100628 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073344 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076739 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.070813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.190429 Printed all double excitations greater than 0.061130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.1279 % Double Excitation Contribution : 53.8721 % ||T1||/||T2|| : 0.9253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.422016 | | 4 1 | 3 1 | 3 | | 0.505433 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.193432 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.193432 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.278203 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.173024 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.185648 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.173024 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.185648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8453 Printed all single excitations greater than 0.135835 Printed all double excitations greater than 0.146795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2971 % Double Excitation Contribution : 22.7029 % ||T1||/||T2|| : 1.8452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.844362 | | 4 1 | 3 1 | 3 | | 0.233965 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095503 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.123223 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.123223 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.132792 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.097052 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.097052 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.100896 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.101405 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.112449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.175838 Printed all double excitations greater than 0.095295 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= 0.534347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300616 8.180181 2 0.534347 14.540319 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.294184443142033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6578 % Double Excitation Contribution : 9.3422 % ||T1||/||T2|| : 3.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.939950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.098325 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.072153 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086850 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.105164 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.120853 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100628 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073344 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076739 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.070813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.190429 Printed all double excitations greater than 0.061130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.1279 % Double Excitation Contribution : 53.8721 % ||T1||/||T2|| : 0.9253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.422016 | | 4 1 | 3 1 | 3 | | 0.505433 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.193432 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.193432 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.278203 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.173024 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.185648 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.173024 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.185648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8453 Printed all single excitations greater than 0.135835 Printed all double excitations greater than 0.146795 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.300616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300616 8.180181 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.527915234303808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6578 % Double Excitation Contribution : 9.3422 % ||T1||/||T2|| : 3.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.939950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.098325 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.072153 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086850 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.105164 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.120853 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.100628 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073344 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076739 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.070813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.190429 Printed all double excitations greater than 0.061130 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.578627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3006020699 8.1797984170 2 0.5571725318 15.1614358352 3 0.5786266402 15.7452318193 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.527929290681311 @@ 4 2 -7.271358828691021 @@ 4 3 -7.249904720379075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6671 % Double Excitation Contribution (+/-): 0.0000 % / 2.3329 % ||T1||/||T2|| : 6.4703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.975080 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.050409 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.036971 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044698 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053539 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.062448 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051981 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038016 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039563 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031397 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.036807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7987 % Double Excitation Contribution (+/-): 0.0000 % / 2.2013 % ||T1||/||T2|| : 6.6655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.769049 | | 4 1 | 3 1 | 3 | | 0.593747 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038761 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.034086 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.041102 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.045781 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.037239 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.030151 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030079 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6247 % Double Excitation Contribution (+/-): 0.0000 % / 2.3753 % ||T1||/||T2|| : 6.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.605019 | | 4 1 | 3 1 | 3 | | 0.776415 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030911 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033680 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037315 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031244 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.039252 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034679 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.040457 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.048354 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.040699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197610 Printed all double excitations greater than 0.030824 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= 0.578627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300602 8.179798 2 0.557173 15.161436 3 0.578627 15.745232 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 -7.249904720379074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6671 % Double Excitation Contribution (+/-): 0.0000 % / 2.3329 % ||T1||/||T2|| : 6.4703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.975080 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.050409 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.036971 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044698 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053539 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.062448 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051981 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038016 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039563 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031397 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.036807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7987 % Double Excitation Contribution (+/-): 0.0000 % / 2.2013 % ||T1||/||T2|| : 6.6655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.769049 | | 4 1 | 3 1 | 3 | | 0.593747 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038761 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.034086 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.041102 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.045781 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.037239 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.030151 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030079 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6247 % Double Excitation Contribution (+/-): 0.0000 % / 2.3753 % ||T1||/||T2|| : 6.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.605019 | | 4 1 | 3 1 | 3 | | 0.776415 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030911 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033680 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037315 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031244 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.039252 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034679 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.040457 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.048354 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.040699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197610 Printed all double excitations greater than 0.030824 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= 0.557173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300602 8.179798 2 0.557173 15.161436 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 -7.271358828691014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6671 % Double Excitation Contribution (+/-): 0.0000 % / 2.3329 % ||T1||/||T2|| : 6.4703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.975080 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.050409 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.036971 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044698 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053539 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.062448 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051981 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038016 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039563 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031397 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.036807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7987 % Double Excitation Contribution (+/-): 0.0000 % / 2.2013 % ||T1||/||T2|| : 6.6655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.769049 | | 4 1 | 3 1 | 3 | | 0.593747 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038761 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.034086 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.041102 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.045781 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.037239 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.030151 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.030079 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029673 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.300602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300602 8.179798 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.527929290681310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6671 % Double Excitation Contribution (+/-): 0.0000 % / 2.3329 % ||T1||/||T2|| : 6.4703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.975080 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.050409 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.036971 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044698 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.053539 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.062448 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.051981 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038016 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039563 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031397 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.036807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030548 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.7890988040 Total MP2 energy: -7.8200582350 Total CC2 energy: -7.8201167777 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1418560 | 3.86010 | 31133.796 | 96.58 | | ^1A1 | 2 | 0.2355649 | 6.41005 | 51700.516 | 95.44 | | ^1A1 | 3 | 0.2495439 | 6.79043 | 54768.547 | 95.87 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1219552 | 3.31857 | 26766.064 | 99.53 | | ^3A1 | 2 | 0.2183451 | 5.94147 | 47921.206 | 99.23 | | ^3A1 | 3 | 0.2453257 | 6.67565 | 53842.766 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1831871 | 4.98477 | 40204.918 | 95.65 | | ^1B1 | 2 | 0.2634560 | 7.16900 | 57821.909 | 95.43 | | ^1B1 | 3 | 0.3130647 | 8.51892 | 68709.764 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1576169 | 4.28898 | 34592.921 | 99.50 | | ^3B1 | 2 | 0.2546989 | 6.93071 | 55899.957 | 98.88 | | ^3B1 | 3 | 0.3046644 | 8.29034 | 66866.110 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1831871 | 4.98477 | 40204.918 | 95.65 | | ^1B2 | 2 | 0.2634560 | 7.16900 | 57821.909 | 95.43 | | ^1B2 | 3 | 0.3130647 | 8.51892 | 68709.764 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1576169 | 4.28898 | 34592.921 | 99.50 | | ^3B2 | 2 | 0.2546989 | 6.93071 | 55899.957 | 98.88 | | ^3B2 | 3 | 0.3046644 | 8.29034 | 66866.110 | 99.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3087171 | 8.40062 | 67755.568 | 95.45 | | ^1A2 | 2 | 0.5662821 | 15.40932 | 124284.550 | 95.07 | | ^1A2 | 3 | 0.5895560 | 16.04263 | 129392.576 | 95.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3096332 | 8.42555 | 67956.640 | 99.08 | | ^3A2 | 2 | 0.5658328 | 15.39709 | 124185.948 | 99.19 | | ^3A2 | 3 | 0.5887932 | 16.02188 | 129225.168 | 99.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6782607661 2 ^1A1 -7.5845518901 3 ^1A1 -7.5705729161 1 ^3A1 -7.6981616144 2 ^3A1 -7.6017716962 3 ^3A1 -7.5747910829 1 ^1B1 -7.6369296926 2 ^1B1 -7.5566607724 3 ^1B1 -7.5070520532 1 ^3B1 -7.6624998309 2 ^3B1 -7.5654178305 3 ^3B1 -7.5154523588 1 ^1B2 -7.6369296926 2 ^1B2 -7.5566607724 3 ^1B2 -7.5070520532 1 ^3B2 -7.6624998309 2 ^3B2 -7.5654178305 3 ^3B2 -7.5154523588 1 ^1A2 -7.5113996936 2 ^1A2 -7.2538346941 3 ^1A2 -7.2305608186 1 ^3A2 -7.5104835425 2 ^3A2 -7.2542839601 3 ^3A2 -7.2313235818 Total SCF energy: -7.7890988040 Total RSTAR energy: -7.8201167777 Total CCSD energy: -7.8285313622 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1328671 | 3.61550 | 29160.961 | 91.21 | | ^1A1 | 2 | 0.2276384 | 6.19436 | 49960.854 | 90.61 | | ^1A1 | 3 | 0.2434528 | 6.62469 | 53431.718 | 91.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1194418 | 3.25018 | 26214.436 | 98.80 | | ^3A1 | 2 | 0.2131908 | 5.80122 | 46789.982 | 98.15 | | ^3A1 | 3 | 0.2396888 | 6.52226 | 52605.601 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1738926 | 4.73186 | 38165.009 | 90.39 | | ^1B1 | 2 | 0.2568254 | 6.98857 | 56366.652 | 91.02 | | ^1B1 | 3 | 0.3037476 | 8.26539 | 66664.895 | 90.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1527997 | 4.15789 | 33535.650 | 98.41 | | ^3B1 | 2 | 0.2491316 | 6.77922 | 54678.065 | 97.76 | | ^3B1 | 3 | 0.2964675 | 8.06729 | 65067.100 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1738926 | 4.73186 | 38165.009 | 90.39 | | ^1B2 | 2 | 0.2568254 | 6.98857 | 56366.652 | 91.02 | | ^1B2 | 3 | 0.3037476 | 8.26539 | 66664.895 | 90.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1527997 | 4.15789 | 33535.650 | 98.41 | | ^3B2 | 2 | 0.2491316 | 6.77922 | 54678.065 | 97.76 | | ^3B2 | 3 | 0.2964675 | 8.06729 | 65067.100 | 97.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3006161 | 8.18018 | 65977.613 | 90.66 | | ^1A2 | 2 | 0.5343469 | 14.54032 | 117275.592 | 46.13 | | ^1A2 | 3 | 0.5735217 | 15.60632 | 125873.462 | 77.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3006021 | 8.17980 | 65974.527 | 97.67 | | ^3A2 | 2 | 0.5571725 | 15.16144 | 122285.234 | 97.80 | | ^3A2 | 3 | 0.5786266 | 15.74523 | 126993.867 | 97.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6956642442 2 ^1A1 -7.6008929588 3 ^1A1 -7.5850785403 1 ^3A1 -7.7090896025 2 ^3A1 -7.6153405158 3 ^3A1 -7.5888426056 1 ^1B1 -7.6546387867 2 ^1B1 -7.5717059948 3 ^1B1 -7.5247837469 1 ^3B1 -7.6757316943 2 ^3B1 -7.5793997644 3 ^3B1 -7.5320638390 1 ^1B2 -7.6546387867 2 ^1B2 -7.5717059948 3 ^1B2 -7.5247837469 1 ^3B2 -7.6757316943 2 ^3B2 -7.5793997644 3 ^3B2 -7.5320638390 1 ^1A2 -7.5279152355 2 ^1A2 -7.2941844434 3 ^1A2 -7.2550096658 1 ^3A2 -7.5279292950 2 ^3A2 -7.2713588327 3 ^3A2 -7.2499047246 Total SCF energy: -7.7890988040 Total RSTAR energy: -7.8285313622 Total CC3 energy: -7.8285313605 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1328671 | 3.61550 | 29160.962 | 91.21 | | ^1A1 | 2 | 0.2276384 | 6.19436 | 49960.854 | 90.61 | | ^1A1 | 3 | 0.2434528 | 6.62469 | 53431.718 | 91.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1194418 | 3.25018 | 26214.435 | 98.80 | | ^3A1 | 2 | 0.2131908 | 5.80122 | 46789.982 | 98.15 | | ^3A1 | 3 | 0.2396888 | 6.52226 | 52605.602 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1738926 | 4.73186 | 38165.009 | 90.39 | | ^1B1 | 2 | 0.2568254 | 6.98857 | 56366.652 | 91.02 | | ^1B1 | 3 | 0.3037476 | 8.26539 | 66664.895 | 90.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1527997 | 4.15789 | 33535.651 | 98.41 | | ^3B1 | 2 | 0.2491316 | 6.77922 | 54678.066 | 97.76 | | ^3B1 | 3 | 0.2964675 | 8.06729 | 65067.100 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1738926 | 4.73186 | 38165.009 | 90.39 | | ^1B2 | 2 | 0.2568254 | 6.98857 | 56366.652 | 91.02 | | ^1B2 | 3 | 0.3037476 | 8.26539 | 66664.895 | 90.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1527997 | 4.15789 | 33535.651 | 98.41 | | ^3B2 | 2 | 0.2491316 | 6.77922 | 54678.066 | 97.76 | | ^3B2 | 3 | 0.2964675 | 8.06729 | 65067.100 | 97.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3006161 | 8.18018 | 65977.613 | 90.66 | | ^1A2 | 2 | 0.5343469 | 14.54032 | 117275.592 | 46.13 | | ^1A2 | 3 | 0.5735217 | 15.60632 | 125873.462 | 77.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3006021 | 8.17980 | 65974.528 | 97.67 | | ^3A2 | 2 | 0.5571725 | 15.16144 | 122285.235 | 97.80 | | ^3A2 | 3 | 0.5786266 | 15.74523 | 126993.867 | 97.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6956642395 2 ^1A1 -7.6008929568 3 ^1A1 -7.5850785369 1 ^3A1 -7.7090896035 2 ^3A1 -7.6153405119 3 ^3A1 -7.5888426012 1 ^1B1 -7.6546387853 2 ^1B1 -7.5717059935 3 ^1B1 -7.5247837457 1 ^3B1 -7.6757316915 2 ^3B1 -7.5793997602 3 ^3B1 -7.5320638347 1 ^1B2 -7.6546387853 2 ^1B2 -7.5717059935 3 ^1B2 -7.5247837457 1 ^3B2 -7.6757316915 2 ^3B2 -7.5793997602 3 ^3B2 -7.5320638347 1 ^1A2 -7.5279152343 2 ^1A2 -7.2941844431 3 ^1A2 -7.2550096647 1 ^3A2 -7.5279292907 2 ^3A2 -7.2713588287 3 ^3A2 -7.2499047204 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 813.750 214.212 Date and time (Linux) : Sat Jan 18 07:30:29 2020 Host name : nazare101 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 38 seconds Total wall time used in DALTON: 3 minutes 35 seconds Date and time (Linux) : Sat Jan 18 07:30:29 2020 Host name : nazare101