************************************************************************ *************** 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 07:31:25 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.26376836 Isotope 1 1 : 0.00000000 0.00000000 1.83623164 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 4.0000 120 105 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2637683625 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.8362316375 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.088264 0.000000 1.000000 0.000000 IC 1.088264 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 464390.20 MHz ( 15.490390 cm-1) @ Nuclear repulsion energy : 1.428571428571 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.04492655 2.65593820 8.85925623 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 1.25 seconds Total CPU time used in HERMIT: 1.40 seconds Total wall time used in HERMIT: 0.36 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.507868 -0.567585 -0.162624 -0.065923 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 18 07:31:25 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.75 seconds WALL time used in FORMSUP is 0.19 seconds @ 1 -7.89801709100 7.89D-01 -7.90D+00 2 0 0 0 Virial theorem: -V/T = 1.930068 @ MULPOP Li 0.58; H -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.92817654981 1.48D-01 -3.02D-02 2 0 0 0 Virial theorem: -V/T = 1.954802 @ MULPOP Li 0.36; H -0.36; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.93095129014 3.44D-02 -2.77D-03 2 0 0 0 Virial theorem: -V/T = 1.958105 @ MULPOP Li 0.32; H -0.32; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.93129732006 9.25D-03 -3.46D-04 2 0 0 0 Virial theorem: -V/T = 1.958651 @ MULPOP Li 0.32; H -0.32; ----------------------------------------------------------------------------- @ 5 -7.93134202982 2.06D-03 -4.47D-05 2 0 0 0 Virial theorem: -V/T = 1.958762 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 6 -7.93134468855 3.36D-04 -2.66D-06 2 0 0 0 Virial theorem: -V/T = 1.958806 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 7 -7.93134474874 3.10D-05 -6.02D-08 2 0 0 0 Virial theorem: -V/T = 1.958817 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 8 -7.93134474906 3.20D-06 -3.19D-10 2 0 0 0 Virial theorem: -V/T = 1.958817 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 9 -7.93134474906 4.50D-07 -3.58D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.931344749063 4.50D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.41906183 -0.32161520 0.00099336 0.05029789 0.05976733 0.14721080 0.17116915 0.18173800 0.20176945 0.35292735 0.38884164 0.43738136 0.46343759 0.49697667 0.51148257 0.67297721 0.79760049 0.89425180 0.99288128 1.00383588 1.09618813 1.22821362 2 B1 0.03149727 0.10483351 0.17818696 0.28614115 0.45792505 0.49469127 0.49531730 0.66493715 0.99539083 1.13219807 1.25329257 1.26502729 1.35937175 1.46040125 1.56679906 1.97132217 2.57832635 3.45540770 4.34048919 5.15844563 3 B2 0.03149727 0.10483351 0.17818696 0.28614115 0.45792505 0.49469127 0.49531730 0.66493715 0.99539083 1.13219807 1.25329257 1.26502729 1.35937175 1.46040125 1.56679906 1.97132217 2.57832635 3.45540770 4.34048919 5.15844563 4 A2 0.17116915 0.46343759 0.51148257 1.00383588 1.22821362 1.25264164 1.35207136 1.98704386 2.92876521 6.36056153 8.80318864 E(LUMO) : 0.00099336 au (symmetry 1) - E(HOMO) : -0.32161520 au (symmetry 1) ------------------------------------------ gap : 0.32260856 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.143 0.288 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.931344749063 @ Nuclear repulsion: 1.428571428571 @ Electronic energy: -9.359916177634 @ Final gradient norm: 0.000000449900 Date and time (Linux) : Sat Jan 18 07:31:26 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9978 -0.0156 0.0090 0.0349 0.0432 0.0429 -0.0000 2 Li :s 0.0077 0.2604 0.0752 0.0117 -0.0284 0.1195 -0.0000 3 Li :s -0.0013 0.0491 11.0285 20.1395 32.1158 33.1906 -0.0000 4 Li :s -0.0335 0.3574 -18.6634 -40.1396 -52.6684 -61.1227 0.0000 5 Li :s 0.0013 0.0118 2.6464 4.4586 5.0418 4.2135 -0.0000 6 Li :pz -0.0179 0.1149 -0.0392 -0.0043 0.0424 0.0184 -0.0000 7 Li :pz -0.0270 0.1013 0.2978 -2.1791 2.0731 -3.7534 0.0000 8 Li :pz -0.0010 0.0486 0.1223 -1.1785 1.7697 -1.1308 0.0000 9 Li :pz 0.0002 0.0030 -0.5549 1.2408 -1.1450 0.6272 -0.0000 10 Li :dxx 0.0004 -0.0022 -0.0341 0.0078 -0.0836 -0.1388 -0.4107 11 Li :dyy 0.0004 -0.0022 -0.0341 0.0078 -0.0836 -0.1388 0.4107 12 Li :dzz -0.0066 0.0121 0.0238 -0.3019 0.1277 -0.3076 0.0000 13 Li :dxx 0.0002 -0.0139 0.1183 0.3540 0.0995 1.5074 1.8424 14 Li :dyy 0.0002 -0.0139 0.1183 0.3540 0.0995 1.5074 -1.8424 15 Li :dzz 0.0049 -0.0053 -0.0057 0.7408 0.0152 -0.0265 -0.0000 16 Li :dxx 0.0049 -0.0313 2.0143 4.4810 5.7425 6.7381 -0.9109 17 Li :dyy 0.0049 -0.0313 2.0143 4.4810 5.7425 6.7381 0.9109 18 Li :dzz 0.0045 -0.0258 2.1421 4.1620 5.9493 8.0890 -0.0000 19 Li :fxxz 0.0015 0.0036 -0.0113 0.0926 -0.0703 0.2264 -0.0141 20 Li :fyyz 0.0015 0.0036 -0.0113 0.0926 -0.0703 0.2264 0.0141 21 Li :fzzz -0.0009 0.0083 -0.0039 0.0215 -0.0123 0.0281 -0.0000 22 Li :fxxz 0.0021 -0.0004 -0.0352 0.2175 -0.2032 0.5106 0.0409 23 Li :fyyz 0.0021 -0.0004 -0.0352 0.2175 -0.2032 0.5106 -0.0409 24 Li :fzzz 0.0020 0.0007 -0.0189 0.1678 -0.1393 0.4996 -0.0000 25 Li :g500 0.0004 0.0003 -0.0074 0.0010 -0.0119 -0.0599 -0.1401 26 Li :g500 0.0007 0.0006 -0.0147 0.0020 -0.0238 -0.1198 0.0000 27 Li :g500 -0.0001 0.0007 -0.0008 -0.0495 0.0033 -0.0422 -0.1407 28 Li :g500 0.0004 0.0003 -0.0074 0.0010 -0.0119 -0.0599 0.1401 29 Li :g500 -0.0001 0.0007 -0.0008 -0.0495 0.0033 -0.0422 0.1407 30 Li :g500 -0.0008 0.0014 0.0087 -0.0630 0.0275 -0.0086 0.0000 31 H :s 0.0457 0.8544 -0.1196 -0.0964 0.1160 0.1501 -0.0000 32 H :s -0.0037 -0.0318 0.0155 -0.0363 0.0405 -0.0373 -0.0000 33 H :s 0.0200 -0.1594 -0.2284 1.6207 -1.4751 3.5652 -0.0000 34 H :s -0.0130 -0.0105 -0.4193 1.0859 -1.5040 -2.4341 0.0000 35 H :pz -0.0011 0.0018 0.0106 -0.0014 0.0199 0.0994 -0.0000 36 H :pz -0.0033 -0.0201 -0.0372 0.0016 -0.0735 -0.3915 0.0000 37 H :pz -0.0110 -0.0119 0.0703 -0.3956 0.3739 -0.7252 0.0000 41 H :dxx 0.0000 0.0014 0.0016 -0.0121 0.0104 -0.0257 0.0014 42 H :dyy 0.0000 0.0014 0.0016 -0.0121 0.0104 -0.0257 -0.0014 43 H :dzz 0.0012 0.0066 -0.0010 0.0112 -0.0064 0.0321 -0.0000 44 H :fxxz 0.0001 0.0013 0.0037 -0.0009 0.0075 0.0357 0.0000 45 H :fyyz 0.0001 0.0013 0.0037 -0.0009 0.0075 0.0357 -0.0000 46 H :fzzz -0.0001 0.0006 0.0040 -0.0013 0.0083 0.0350 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0695 -0.0206 0.1499 0.0881 -0.0127 2 Li :s 0.2853 -0.0769 0.1616 0.3380 -0.2049 3 Li :s 55.9351 -23.0509 42.4322 -48.1742 38.8261 4 Li :s -95.7757 21.5332 -74.1908 88.4607 -62.0565 5 Li :s 6.3376 -0.9775 3.1360 -4.5658 2.9747 6 Li :pz -0.0272 0.1004 0.0751 0.0122 0.0131 7 Li :pz 1.0130 -6.0013 -12.6757 -2.6470 4.3375 8 Li :pz -0.0143 -4.9275 1.9114 1.9338 0.9836 9 Li :pz -0.0717 1.3128 -0.0445 -0.2913 -0.2810 10 Li :dxx 0.0395 0.1645 0.2320 0.1002 0.4818 11 Li :dyy 0.0395 0.1645 0.2320 0.1002 0.4818 12 Li :dzz -0.0493 -0.4446 -2.6638 -1.5671 -0.1096 13 Li :dxx -0.4039 0.0480 2.1557 0.1323 -3.0316 14 Li :dyy -0.4039 0.0480 2.1557 0.1323 -3.0316 15 Li :dzz 0.8869 0.6245 5.8324 5.3454 2.2388 16 Li :dxx 11.3131 -2.3832 9.6242 -10.6116 8.1586 17 Li :dyy 11.3131 -2.3832 9.6242 -10.6116 8.1586 18 Li :dzz 10.3139 -4.1832 11.9747 -10.2978 6.8812 19 Li :fxxz -0.0749 0.1755 0.8676 0.1960 -0.2189 20 Li :fyyz -0.0749 0.1755 0.8676 0.1960 -0.2189 21 Li :fzzz 0.0069 0.0726 -0.0019 -0.0465 -0.0128 22 Li :fxxz -0.2212 0.5026 2.0958 0.6162 -0.5215 23 Li :fyyz -0.2212 0.5026 2.0958 0.6162 -0.5215 24 Li :fzzz -0.2166 0.2344 2.2157 0.6303 -0.5560 25 Li :g500 0.0370 0.0328 0.0192 0.0237 0.1950 26 Li :g500 0.0740 0.0656 0.0385 0.0474 0.3900 27 Li :g500 -0.0076 -0.0380 -0.4188 -0.4020 0.0366 28 Li :g500 0.0370 0.0328 0.0192 0.0237 0.1950 29 Li :g500 -0.0076 -0.0380 -0.4188 -0.4020 0.0366 30 Li :g500 -0.0328 -0.1002 -0.5500 -0.4598 -0.1304 31 H :s 0.0144 0.2866 -0.1978 0.2429 0.2447 32 H :s 0.0162 -0.1505 -0.1842 -0.1143 0.0123 33 H :s -1.4284 3.5644 15.0312 4.4146 -3.5847 34 H :s 1.8740 9.6942 -21.3388 -10.4019 0.5368 35 H :pz -0.0296 -0.0944 0.2640 -0.0166 -0.0930 36 H :pz 0.1132 0.3368 -1.0567 0.0409 0.3736 37 H :pz 0.2497 -1.0721 -2.9269 -0.8281 0.7688 40 H :dzz 0.0008 -0.0015 -0.0109 0.0007 0.0042 41 H :dxx 0.0088 -0.0300 -0.0894 -0.0235 0.0203 42 H :dyy 0.0088 -0.0300 -0.0894 -0.0235 0.0203 43 H :dzz -0.0049 0.0238 0.0802 -0.0010 -0.0290 44 H :fxxz -0.0107 -0.0345 0.0968 -0.0041 -0.0329 45 H :fyyz -0.0107 -0.0345 0.0968 -0.0041 -0.0329 46 H :fzzz -0.0101 -0.0367 0.0923 -0.0076 -0.0335 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0171 -0.0674 -0.0250 0.1022 -0.0137 0.0000 0.0397 2 Li :px 0.1596 0.2528 0.0000 1.5261 0.0463 -0.0000 0.4139 3 Li :px -0.5194 -2.1485 -0.3045 -2.8164 0.1270 0.0000 0.0905 4 Li :px 1.2586 1.3089 0.1210 0.9671 -0.0351 0.0000 -0.0289 5 Li :dxz -0.0868 0.0937 -0.8088 0.0397 1.5705 -0.0000 -0.9877 6 Li :dxz 0.3556 -0.4788 3.6501 -0.4625 -7.0751 0.0000 4.9413 7 Li :dxz -0.1756 0.3305 -1.7763 0.0603 1.5092 -0.0000 -1.0015 8 Li :fxxx -0.0078 -0.0259 0.0028 -0.0647 0.0471 0.0826 0.0662 9 Li :fxyy -0.0078 -0.0259 0.0028 -0.0647 0.0471 -0.2477 0.0662 10 Li :fxzz -0.0151 -0.0389 -0.0258 -0.1154 -0.0991 -0.0000 -0.1550 11 Li :fxxx 0.0255 0.0729 -0.0138 0.2067 -0.1554 -0.2634 -0.2300 12 Li :fxyy 0.0255 0.0729 -0.0138 0.2067 -0.1554 0.7902 -0.2300 13 Li :fxzz 0.0281 0.0621 0.0832 0.2416 0.5621 0.0000 0.6871 14 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 0.0067 -0.3336 15 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 -0.0202 -0.3336 16 Li :g500 -0.0298 0.0316 -0.2743 0.0189 0.5749 -0.0000 -0.3183 17 H :px -0.0059 -0.0051 -0.0508 -0.0314 -0.1862 -0.0000 -0.3431 18 H :px 0.0241 0.0111 0.1775 0.1289 0.6966 0.0000 1.3112 19 H :px 0.0170 0.0362 -0.0918 0.0883 -0.5525 0.0000 -0.8242 21 H :dxz -0.0024 -0.0059 0.0010 -0.0205 -0.0326 -0.0000 -0.0250 22 H :fxxx -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 -0.0006 -0.1294 23 H :fxyy -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 0.0019 -0.1294 24 H :fxzz -0.0026 -0.0021 -0.0193 -0.0136 -0.0667 -0.0000 -0.1276 Orbital 8 9 10 1 Li :px 0.3297 0.0376 -0.0278 2 Li :px 0.0998 -0.0272 -2.6680 3 Li :px 2.3578 0.0592 -0.0645 4 Li :px -0.6357 -0.0121 0.0121 5 Li :dxz 0.0267 3.0784 -0.8171 6 Li :dxz 0.0528 -11.6402 0.9682 7 Li :dxz 0.0203 1.4568 -0.0988 8 Li :fxxx 0.1474 0.0093 0.0041 9 Li :fxyy 0.1474 0.0093 0.0041 10 Li :fxzz 0.2624 -0.0684 -0.0467 11 Li :fxxx -0.4980 -0.0149 0.3203 12 Li :fxyy -0.4980 -0.0149 0.3203 13 Li :fxzz -0.5435 -0.0059 -0.3468 14 Li :g500 -0.0216 1.0622 -0.3305 15 Li :g500 -0.0216 1.0622 -0.3305 16 Li :g500 0.0153 1.1052 -0.2045 17 H :px 0.0802 0.1300 1.1699 18 H :px -0.2832 -0.4312 -4.3676 19 H :px -0.1642 0.1769 3.9513 20 H :dxz -0.0076 0.0025 0.0124 21 H :dxz 0.0350 -0.0431 -0.0708 22 H :fxxx 0.0289 0.0462 0.4295 23 H :fxyy 0.0289 0.0462 0.4295 24 H :fxzz 0.0327 0.0519 0.4331 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0171 -0.0674 -0.0250 0.1022 -0.0137 0.0000 0.0397 2 Li :py 0.1596 0.2528 0.0000 1.5261 0.0463 0.0000 0.4139 3 Li :py -0.5194 -2.1485 -0.3045 -2.8164 0.1270 -0.0000 0.0905 4 Li :py 1.2586 1.3089 0.1210 0.9671 -0.0351 0.0000 -0.0289 5 Li :dyz -0.0868 0.0937 -0.8088 0.0397 1.5705 -0.0000 -0.9877 6 Li :dyz 0.3556 -0.4788 3.6501 -0.4625 -7.0751 0.0000 4.9413 7 Li :dyz -0.1756 0.3305 -1.7763 0.0603 1.5092 0.0000 -1.0015 8 Li :fxxy -0.0078 -0.0259 0.0028 -0.0647 0.0471 -0.2477 0.0662 9 Li :fyyy -0.0078 -0.0259 0.0028 -0.0647 0.0471 0.0826 0.0662 10 Li :fyzz -0.0151 -0.0389 -0.0258 -0.1154 -0.0991 -0.0000 -0.1550 11 Li :fxxy 0.0255 0.0729 -0.0138 0.2067 -0.1554 0.7902 -0.2300 12 Li :fyyy 0.0255 0.0729 -0.0138 0.2067 -0.1554 -0.2634 -0.2300 13 Li :fyzz 0.0281 0.0621 0.0832 0.2416 0.5621 0.0000 0.6871 14 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 -0.0202 -0.3336 15 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 0.0067 -0.3336 16 Li :g500 -0.0298 0.0316 -0.2743 0.0189 0.5749 -0.0000 -0.3183 17 H :py -0.0059 -0.0051 -0.0508 -0.0314 -0.1862 -0.0000 -0.3431 18 H :py 0.0241 0.0111 0.1775 0.1289 0.6966 0.0000 1.3112 19 H :py 0.0170 0.0362 -0.0918 0.0883 -0.5525 -0.0000 -0.8242 21 H :dyz -0.0024 -0.0059 0.0010 -0.0205 -0.0326 -0.0000 -0.0250 22 H :fxxy -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 0.0019 -0.1294 23 H :fyyy -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 -0.0006 -0.1294 24 H :fyzz -0.0026 -0.0021 -0.0193 -0.0136 -0.0667 -0.0000 -0.1276 Orbital 8 9 10 1 Li :py 0.3297 0.0376 -0.0278 2 Li :py 0.0998 -0.0272 -2.6680 3 Li :py 2.3578 0.0592 -0.0645 4 Li :py -0.6357 -0.0121 0.0121 5 Li :dyz 0.0267 3.0784 -0.8171 6 Li :dyz 0.0528 -11.6402 0.9682 7 Li :dyz 0.0203 1.4568 -0.0988 8 Li :fxxy 0.1474 0.0093 0.0041 9 Li :fyyy 0.1474 0.0093 0.0041 10 Li :fyzz 0.2624 -0.0684 -0.0467 11 Li :fxxy -0.4980 -0.0149 0.3203 12 Li :fyyy -0.4980 -0.0149 0.3203 13 Li :fyzz -0.5435 -0.0059 -0.3468 14 Li :g500 -0.0216 1.0622 -0.3305 15 Li :g500 -0.0216 1.0622 -0.3305 16 Li :g500 0.0153 1.1052 -0.2045 17 H :py 0.0802 0.1300 1.1699 18 H :py -0.2832 -0.4312 -4.3676 19 H :py -0.1642 0.1769 3.9513 20 H :dyz -0.0076 0.0025 0.0124 21 H :dyz 0.0350 -0.0431 -0.0708 22 H :fxxy 0.0289 0.0462 0.4295 23 H :fyyy 0.0289 0.0462 0.4295 24 H :fyzz 0.0327 0.0519 0.4331 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8214 -1.6659 -0.8825 3.0824 0.0031 0.0000 0.2787 2 Li :dxy 3.6849 7.7182 4.0768 -11.4923 0.2196 -0.0000 -0.8630 3 Li :dxy -1.8219 -1.6310 -0.7925 1.4360 -0.0279 0.0000 0.0910 4 Li :fxyz -0.0282 0.1853 -0.4003 -0.1427 -0.0512 0.0000 1.6581 5 Li :fxyz 0.0818 -0.6280 1.1405 0.0812 0.1226 -0.0000 -1.0337 6 Li :g500 -0.2803 -0.5847 -0.2992 1.0740 -0.1365 0.2887 0.0687 7 Li :g500 -0.2803 -0.5847 -0.2992 1.0740 -0.1365 -0.2887 0.0687 8 Li :g500 -0.2814 -0.5645 -0.3497 1.0814 0.6827 0.0000 0.1792 9 H :dxy -0.0007 0.0019 -0.0053 0.0017 0.0300 0.0000 0.0188 10 H :dxy 0.0028 -0.0164 0.0459 0.0005 -0.2080 0.0000 -0.1264 11 H :fxyz 0.0000 0.0052 -0.0082 -0.0043 0.0112 -0.0000 0.0200 Orbital 8 9 10 1 Li :dxy -0.8162 0.4971 0.1110 2 Li :dxy 9.8917 -0.3080 0.8116 3 Li :dxy -0.9544 0.0244 -0.0716 4 Li :fxyz -0.0072 0.8706 0.2570 5 Li :fxyz -0.0033 -0.2707 -0.1642 6 Li :g500 -1.0925 -0.0215 -0.1008 7 Li :g500 -1.0925 -0.0215 -0.1008 8 Li :g500 -1.1000 0.3853 -0.0798 9 H :dxy -0.0027 0.1636 -0.0795 10 H :dxy 0.0197 -1.5617 -0.1085 11 H :fxyz 0.0087 -0.0008 1.0240 Total CPU time used in SIRIUS : 1.20 seconds Total wall time used in SIRIUS : 0.30 seconds Date and time (Linux) : Sat Jan 18 07:31:26 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -7.9924916745859989 Iter. 1: Coupled cluster CC2 energy : -7.9924886507718877 Iter. 2: Coupled cluster CC2 energy : -7.9925900234561196 Iter. 3: Coupled cluster CC2 energy : -7.9925924692067518 Iter. 4: Coupled cluster CC2 energy : -7.9925899892960794 Iter. 5: Coupled cluster CC2 energy : -7.9925901664861208 Iter. 6: Coupled cluster CC2 energy : -7.9925902089079539 Iter. 7: Coupled cluster CC2 energy : -7.9925901986664378 Iter. 8: Coupled cluster CC2 energy : -7.9925902009088263 CC2 energy converged to within 0.10D-07 is -7.992590200909 Final 2-norm of the CC vector function: 3.26865793D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9313447491 Total MP2 energy: -7.9924916746 Total CC2 energy: -7.9925902009 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1552499059 4.2245648382 2 0.2426848572 6.6037908904 3 0.2592539508 7.0546588635 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.837340295001813 @@ 1 2 -7.749905343737218 @@ 1 3 -7.733336250097402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3386 % Double Excitation Contribution : 3.6614 % ||T1||/||T2|| : 5.1295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.816969 | | 1 1 | 3 2 | 47 | | -0.491087 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.062101 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.085479 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059928 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.061232 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.045259 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.039272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.196304 Printed all double excitations greater than 0.038270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7297 % Double Excitation Contribution : 4.2703 % ||T1||/||T2|| : 4.7347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.205743 | | 1 1 | 2 2 | 46 | | 0.894308 | | 1 1 | 6 2 | 50 | | -0.216177 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.081148 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.058720 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.043944 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.077763 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.084288 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.061898 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.044073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.195683 Printed all double excitations greater than 0.041329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0190 % Double Excitation Contribution : 3.9810 % ||T1||/||T2|| : 4.9111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.496397 | | 1 1 | 2 2 | 46 | | -0.289259 | | 1 1 | 3 2 | 47 | | 0.745345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.050470 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.049212 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.040671 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.042103 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.062049 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.050332 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.061872 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.069339 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.045566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195979 Printed all double excitations greater than 0.039905 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1374599053 3.7404742959 2 0.2265258310 6.1640814212 3 0.2548023580 6.9335248622 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.855130295634956 @@ 1 2 -7.766064369893258 @@ 1 3 -7.737787842870515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4851 % Double Excitation Contribution (+/-): 0.0094 % / 0.5055 % ||T1||/||T2|| : 13.8997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.777233 | | 1 1 | 3 2 | 47 | | -0.520117 | | 1 1 | 7 2 | 51 | | -0.209458 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.017189 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.026005 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.023341 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021635 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.018230 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.014410 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.017282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2557 % Double Excitation Contribution (+/-): 0.0045 % / 0.7399 % ||T1||/||T2|| : 11.5476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.852032 | | 1 1 | 4 2 | 48 | | -0.287909 | | 1 1 | 6 2 | 50 | | -0.220652 | | 1 1 | 7 2 | 51 | | -0.278870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034813 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.025810 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.027151 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.030993 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.028169 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.021280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8683 % Double Excitation Contribution (+/-): 0.0065 % / 1.1252 % ||T1||/||T2|| : 9.3467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.596176 | | 1 1 | 3 2 | 47 | | 0.717092 | | 1 1 | 6 2 | 50 | | -0.243041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.052430 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.030900 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034879 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.022957 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.024557 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.028108 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.024310 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.023227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021276 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1929348369 5.2500239754 2 0.2721718299 7.4061722345 3 0.3199349313 8.7058723385 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.799655363972446 @@ 2 2 -7.720418371009109 @@ 2 3 -7.672655269583429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6576 % Double Excitation Contribution : 4.3424 % ||T1||/||T2|| : 4.6935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.741562 | | 2 1 | 2 2 | 26 | | -0.581189 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063050 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.043517 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.051868 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064535 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059716 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047466 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.048237 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.047261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.195609 Printed all double excitations greater than 0.041677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5956 % Double Excitation Contribution : 4.4044 % ||T1||/||T2|| : 4.6588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.625786 | | 2 1 | 2 2 | 26 | | 0.696013 | | 2 1 | 4 2 | 28 | | -0.267377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057613 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.052718 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.059037 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060699 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046949 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.051970 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.051046 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054157 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.055313 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9050 % Double Excitation Contribution : 4.0950 % ||T1||/||T2|| : 4.8394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.948749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060406 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.056731 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.051918 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.074189 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.085471 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.062519 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.050617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040472 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1715025881 4.6668228187 2 0.2643386825 7.1930214500 3 0.3100327080 8.4364191363 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.821087612774876 @@ 2 2 -7.728251518447583 @@ 2 3 -7.682557492862647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4614 % Double Excitation Contribution (+/-): 0.0070 % / 0.5316 % ||T1||/||T2|| : 13.5889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.637197 | | 2 1 | 2 2 | 26 | | -0.631185 | | 2 1 | 3 2 | 27 | | -0.308233 | | 2 1 | 4 2 | 28 | | 0.266411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.018856 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015245 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.016440 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.021033 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.022494 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.018130 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.015576 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.016669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9395 % Double Excitation Contribution (+/-): 0.0057 % / 1.0548 % ||T1||/||T2|| : 9.6589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.756517 | | 2 1 | 2 2 | 26 | | 0.532728 | | 2 1 | 4 2 | 28 | | -0.278239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.032860 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.025404 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029221 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035119 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037228 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1486 % Double Excitation Contribution (+/-): 0.0057 % / 0.8457 % ||T1||/||T2|| : 10.7914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.398370 | | 2 1 | 3 2 | 27 | | 0.887329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019524 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.019853 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030785 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.020005 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.026251 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.029926 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029609 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.027134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018454 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1929348369 5.2500239754 2 0.2721718299 7.4061722345 3 0.3199349313 8.7058723385 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.799655363972438 @@ 3 2 -7.720418371009110 @@ 3 3 -7.672655269583438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6576 % Double Excitation Contribution : 4.3424 % ||T1||/||T2|| : 4.6935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.741562 | | 3 1 | 2 2 | 26 | | -0.581189 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063050 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.043517 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.051868 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064535 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059716 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047466 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.048237 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.047261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.195609 Printed all double excitations greater than 0.041677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5956 % Double Excitation Contribution : 4.4044 % ||T1||/||T2|| : 4.6588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.625786 | | 3 1 | 2 2 | 26 | | 0.696013 | | 3 1 | 4 2 | 28 | | -0.267377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057613 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.052718 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.059037 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060699 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046949 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.051970 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.051046 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054157 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.055313 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9050 % Double Excitation Contribution : 4.0950 % ||T1||/||T2|| : 4.8394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.948749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060406 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.056731 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.051918 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.074189 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.085471 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.062519 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.050617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040472 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1715025881 4.6668228187 2 0.2643386825 7.1930214500 3 0.3100327080 8.4364191363 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.821087612774875 @@ 3 2 -7.728251518447586 @@ 3 3 -7.682557492862654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4614 % Double Excitation Contribution (+/-): 0.0070 % / 0.5316 % ||T1||/||T2|| : 13.5889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.637197 | | 3 1 | 2 2 | 26 | | -0.631185 | | 3 1 | 3 2 | 27 | | -0.308233 | | 3 1 | 4 2 | 28 | | 0.266411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.018856 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015245 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.016440 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.021033 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.022494 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.018130 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.015576 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.016669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9395 % Double Excitation Contribution (+/-): 0.0057 % / 1.0548 % ||T1||/||T2|| : 9.6589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.756517 | | 3 1 | 2 2 | 26 | | 0.532728 | | 3 1 | 4 2 | 28 | | -0.278239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.032860 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.025404 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029221 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035119 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037228 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1486 % Double Excitation Contribution (+/-): 0.0057 % / 0.8457 % ||T1||/||T2|| : 10.7914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.398370 | | 3 1 | 3 2 | 27 | | 0.887329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019524 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.019853 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030785 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.020005 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.026251 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.029926 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029609 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.027134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018454 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3169241047 8.6239435776 2 0.5763442896 15.6831259022 3 0.5992363379 16.3060502234 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.675666096236021 @@ 4 2 -7.416245911282994 @@ 4 3 -7.393353863000599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6216 % Double Excitation Contribution : 4.3784 % ||T1||/||T2|| : 4.6733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.966801 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.075710 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.054949 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.063293 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.082860 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.076022 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.062168 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.043881 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.044584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1900 % Double Excitation Contribution : 4.8100 % ||T1||/||T2|| : 4.4486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.799428 | | 4 1 | 3 2 | 14 | | 0.533113 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.044367 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.057434 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.051501 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.059656 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.056681 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.044314 | | 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | 0.043932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7489 % Double Excitation Contribution : 4.2511 % ||T1||/||T2|| : 4.7459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.550068 | | 4 1 | 3 2 | 14 | | 0.805242 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.044925 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.041973 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.041442 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.046090 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.055548 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.059279 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.046808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195703 Printed all double excitations greater than 0.041236 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3177667301 8.6468725809 2 0.5759165252 15.6714858398 3 0.5981981221 16.2777989343 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.674823470843649 @@ 4 2 -7.416673675719831 @@ 4 3 -7.394392078801366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1070 % Double Excitation Contribution (+/-): 0.0053 % / 0.8877 % ||T1||/||T2|| : 10.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.983218 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.033729 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.025633 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.029052 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.036211 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.037924 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.030043 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.022156 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.022133 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.020176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2100 % Double Excitation Contribution (+/-): 0.0060 % / 0.7840 % ||T1||/||T2|| : 11.2064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.750922 | | 4 1 | 3 2 | 14 | | -0.629702 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.024345 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.020847 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.026321 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.024927 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.020049 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.018261 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.018449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1984 % Double Excitation Contribution (+/-): 0.0060 % / 0.7956 % ||T1||/||T2|| : 11.1246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.640261 | | 4 1 | 3 2 | 14 | | 0.758729 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.022674 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.019531 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.024415 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.023508 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018762 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.021971 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.019311 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.022875 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.023967 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.020513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017906 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -7.9925902009088263 Iter. 1: Coupled cluster CCSD energy : -8.0011779317929950 Iter. 2: Coupled cluster CCSD energy : -8.0043976015922400 Iter. 3: Coupled cluster CCSD energy : -8.0043836359435243 Iter. 4: Coupled cluster CCSD energy : -8.0043558107712922 Iter. 5: Coupled cluster CCSD energy : -8.0043802134020137 Iter. 6: Coupled cluster CCSD energy : -8.0043870734205473 Iter. 7: Coupled cluster CCSD energy : -8.0043858091468039 Iter. 8: Coupled cluster CCSD energy : -8.0043860165084322 Iter. 9: Coupled cluster CCSD energy : -8.0043860112722065 CCSD energy converged to within 0.10D-07 is -8.004386011272 Final 2-norm of the CC vector function: 9.47395166D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9313447491 Total RSTAR energy: -7.9925902009 Total CCSD energy: -8.0043860113 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1470280830 4.0008376571 2 0.2359693330 6.4210521824 3 0.2540501103 6.9130551592 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.857357928236367 @@ 1 2 -7.768416678256857 @@ 1 3 -7.750335901001535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9276 % Double Excitation Contribution : 8.0724 % ||T1||/||T2|| : 3.3746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.792640 | | 1 1 | 3 2 | 47 | | -0.486306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073736 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113537 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082579 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097713 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.064826 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.068476 | | 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | 0.058999 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.062746 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.058197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.191758 Printed all double excitations greater than 0.056824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7456 % Double Excitation Contribution : 8.2544 % ||T1||/||T2|| : 3.3339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.882438 | | 1 1 | 6 2 | 50 | | -0.215143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.095132 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.061212 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.067960 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.099234 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.119576 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088844 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060712 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.078529 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.062339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.191568 Printed all double excitations greater than 0.057461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6980 % Double Excitation Contribution : 7.3020 % ||T1||/||T2|| : 3.5630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.510872 | | 1 1 | 2 2 | 46 | | -0.243974 | | 1 1 | 3 2 | 47 | | 0.727840 | | 1 1 | 7 2 | 51 | | 0.194004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.054632 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.068863 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.063691 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.075425 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.101209 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063129 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.061037 | | 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | 0.057905 | | 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | 0.056039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192560 Printed all double excitations greater than 0.054044 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1342287490 3.6525500615 2 0.2221961951 6.0462660342 3 0.2501969081 6.8082041941 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.870157262257354 @@ 1 2 -7.782189816195674 @@ 1 3 -7.754189103185153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8238 % Double Excitation Contribution (+/-): 0.0119 % / 1.1643 % ||T1||/||T2|| : 9.1661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.781513 | | 1 1 | 3 2 | 47 | | -0.520221 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022549 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034140 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.035948 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032317 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.027379 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.026160 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3973 % Double Excitation Contribution (+/-): 0.0046 % / 1.5981 % ||T1||/||T2|| : 7.8354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.860609 | | 1 1 | 4 2 | 48 | | -0.281562 | | 1 1 | 6 2 | 50 | | -0.223434 | | 1 1 | 7 2 | 51 | | -0.271842 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.042962 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.038594 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034143 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045190 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038067 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029486 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.036336 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026516 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.029908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9898 % Double Excitation Contribution (+/-): 0.0070 % / 2.0032 % ||T1||/||T2|| : 6.9819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.592768 | | 1 1 | 3 2 | 47 | | 0.715771 | | 1 1 | 6 2 | 50 | | -0.239096 | | 1 1 | 7 2 | 51 | | 0.200223 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.060440 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034096 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.047836 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.030416 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029238 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.033820 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.033554 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028356 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1848381927 5.0297030774 2 0.2664281679 7.2498792408 3 0.3119381010 8.4882675150 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.819547818604574 @@ 2 2 -7.737957843383625 @@ 2 3 -7.692447910312147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3876 % Double Excitation Contribution : 8.6124 % ||T1||/||T2|| : 3.2575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.713226 | | 2 1 | 2 2 | 26 | | -0.576699 | | 2 1 | 3 2 | 27 | | -0.198698 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071671 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066865 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076126 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087491 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065318 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059256 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.061950 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064050 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.067362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191194 Printed all double excitations greater than 0.058694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0122 % Double Excitation Contribution : 7.9878 % ||T1||/||T2|| : 3.3940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.630124 | | 2 1 | 2 2 | 26 | | 0.666621 | | 2 1 | 4 2 | 28 | | -0.264682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059426 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065317 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081740 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064123 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058309 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064074 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.064060 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068050 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078517 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057880 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.191846 Printed all double excitations greater than 0.056526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7004 % Double Excitation Contribution : 8.2996 % ||T1||/||T2|| : 3.3240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922939 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.083172 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.067768 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079278 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.096993 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123286 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.090492 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065835 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.086124 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060614 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.068861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.191521 Printed all double excitations greater than 0.057618 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1663360312 4.5262336532 2 0.2595651710 7.0631275969 3 0.3031331174 8.2486717231 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.838049980062565 @@ 2 2 -7.744820840225993 @@ 2 3 -7.701252893919004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5142 % Double Excitation Contribution (+/-): 0.0089 % / 1.4769 % ||T1||/||T2|| : 8.1426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.639359 | | 2 1 | 2 2 | 26 | | -0.629274 | | 2 1 | 3 2 | 27 | | -0.301027 | | 2 1 | 4 2 | 28 | | 0.260747 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027423 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.025876 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029920 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.035888 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027416 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026581 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0327 % Double Excitation Contribution (+/-): 0.0063 % / 1.9610 % ||T1||/||T2|| : 7.0591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.746344 | | 2 1 | 2 2 | 26 | | 0.540379 | | 2 1 | 4 2 | 28 | | -0.283715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036158 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035196 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039681 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049377 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038036 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029222 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034760 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.028929 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0664 % Double Excitation Contribution (+/-): 0.0061 % / 1.9276 % ||T1||/||T2|| : 7.1215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.375016 | | 2 1 | 3 2 | 27 | | 0.890897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.042578 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.039663 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041701 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.049617 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040107 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031410 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034939 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027811 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1848381927 5.0297030774 2 0.2664281679 7.2498792408 3 0.3119381010 8.4882675149 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.819547818604574 @@ 3 2 -7.737957843383627 @@ 3 3 -7.692447910312152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3876 % Double Excitation Contribution : 8.6124 % ||T1||/||T2|| : 3.2575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.713226 | | 3 1 | 2 2 | 26 | | -0.576699 | | 3 1 | 3 2 | 27 | | -0.198698 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071671 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066865 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076126 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087491 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065318 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059256 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.061950 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064050 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.067362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191194 Printed all double excitations greater than 0.058694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0122 % Double Excitation Contribution : 7.9878 % ||T1||/||T2|| : 3.3940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.630124 | | 3 1 | 2 2 | 26 | | 0.666621 | | 3 1 | 4 2 | 28 | | -0.264682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059426 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065317 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081740 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064123 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058309 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064074 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.064060 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068050 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078517 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057880 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.191846 Printed all double excitations greater than 0.056526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7004 % Double Excitation Contribution : 8.2996 % ||T1||/||T2|| : 3.3240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922939 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.083172 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.067768 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079278 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.096993 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123286 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.090492 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065835 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.086124 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060614 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.068861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.191521 Printed all double excitations greater than 0.057618 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1663360312 4.5262336532 2 0.2595651710 7.0631275969 3 0.3031331174 8.2486717231 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.838049980062565 @@ 3 2 -7.744820840225997 @@ 3 3 -7.701252893919007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5142 % Double Excitation Contribution (+/-): 0.0089 % / 1.4769 % ||T1||/||T2|| : 8.1426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.639359 | | 3 1 | 2 2 | 26 | | -0.629274 | | 3 1 | 3 2 | 27 | | -0.301027 | | 3 1 | 4 2 | 28 | | 0.260747 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027423 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.025876 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029920 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.035888 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027416 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026581 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0327 % Double Excitation Contribution (+/-): 0.0063 % / 1.9610 % ||T1||/||T2|| : 7.0591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.746344 | | 3 1 | 2 2 | 26 | | 0.540379 | | 3 1 | 4 2 | 28 | | -0.283715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036158 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035196 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039681 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049377 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038036 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029222 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034760 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.028929 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0664 % Double Excitation Contribution (+/-): 0.0061 % / 1.9276 % ||T1||/||T2|| : 7.1215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.375016 | | 3 1 | 3 2 | 27 | | 0.890897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.042578 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.039663 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041701 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.049617 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040107 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031410 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034939 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027811 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3101085496 8.4384828906 2 0.5577831567 15.1780517829 3 0.5868849910 15.9699529774 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.694277461649772 @@ 4 2 -7.446602854570071 @@ 4 3 -7.417501020261763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7501 % Double Excitation Contribution : 8.2499 % ||T1||/||T2|| : 3.3349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946354 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.090167 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.063699 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084637 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097979 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.115296 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.087600 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.072917 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.079352 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.191573 Printed all double excitations greater than 0.057445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2859 % Double Excitation Contribution : 28.7141 % ||T1||/||T2|| : 1.5756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.552966 | | 4 1 | 3 2 | 14 | | 0.613331 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.124439 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.124439 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.176297 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.133078 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.111471 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.133078 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.111471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8968 Printed all single excitations greater than 0.168862 Printed all double excitations greater than 0.107171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0503 % Double Excitation Contribution : 14.9497 % ||T1||/||T2|| : 2.3852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.772433 | | 4 1 | 3 2 | 14 | | 0.499754 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.079794 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.080960 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.080960 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.080275 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.084746 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.093863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.184445 Printed all double excitations greater than 0.077330 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3099147247 8.4332086466 2 0.5680198826 15.4566072652 3 0.5895124716 16.0414503614 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.694471286555311 @@ 4 2 -7.436366128638676 @@ 4 3 -7.414873539668679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9519 % Double Excitation Contribution (+/-): 0.0056 % / 2.0425 % ||T1||/||T2|| : 6.9155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977083 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.045789 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032389 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043166 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049407 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059169 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.044841 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037576 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040656 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029388 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197941 Printed all double excitations greater than 0.028623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0557 % Double Excitation Contribution (+/-): 0.0068 % / 1.9375 % ||T1||/||T2|| : 7.1015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.752667 | | 4 1 | 3 2 | 14 | | -0.617788 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.034782 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.032586 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.037425 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042295 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031448 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029700 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029682 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.028838 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9495 % Double Excitation Contribution (+/-): 0.0065 % / 2.0440 % ||T1||/||T2|| : 6.9114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.627725 | | 4 1 | 3 2 | 14 | | 0.760726 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.029540 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032443 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036828 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034401 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032270 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.036022 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.044130 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.033703 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | -0.030250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028639 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0043860112722065 Iter. 1: Coupled cluster CC3 energy : -8.0045413773529344 Iter. 2: Coupled cluster CC3 energy : -8.0045666795926316 Iter. 3: Coupled cluster CC3 energy : -8.0045751097005429 Iter. 4: Coupled cluster CC3 energy : -8.0045766852840696 Iter. 5: Coupled cluster CC3 energy : -8.0045766978158426 Iter. 6: Coupled cluster CC3 energy : -8.0045765922999887 Iter. 7: Coupled cluster CC3 energy : -8.0045765980976142 CC3 energy converged to within 0.10D-07 is -8.004576598098 Final 2-norm of the CC vector function: 1.77896324D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9313447491 Total RSTAR energy: -8.0043860113 Total CC3 energy: -8.0045765981 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.254050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1466736180 3.9911921717 2 0.2357952428 6.4163149458 3 0.2538790257 6.9083997114 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.857902980139231 @@ 1 2 -7.768781355332137 @@ 1 3 -7.750697572390136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6978 % Double Excitation Contribution : 8.3022 % ||T1||/||T2|| : 3.3234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.791252 | | 1 1 | 3 2 | 47 | | -0.486140 | | 1 1 | 6 2 | 50 | | 0.191610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.075053 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115753 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083578 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.099172 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065087 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.069491 | | 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | 0.059615 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.063246 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6064 % Double Excitation Contribution : 8.3936 % ||T1||/||T2|| : 3.3036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.881841 | | 1 1 | 6 2 | 50 | | -0.215102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096424 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.061730 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.069043 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.100104 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.120721 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.089313 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061294 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.079086 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.062602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.191422 Printed all double excitations greater than 0.057943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5552 % Double Excitation Contribution : 7.4448 % ||T1||/||T2|| : 3.5259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.511815 | | 1 1 | 2 2 | 46 | | -0.242636 | | 1 1 | 3 2 | 47 | | 0.726689 | | 1 1 | 7 2 | 51 | | 0.193855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.055067 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.069615 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.064771 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.076241 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.102537 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063428 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.061871 | | 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | 0.058445 | | 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | 0.056440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.192411 Printed all double excitations greater than 0.054570 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= 0.253879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146674 3.991192 2 0.235795 6.416315 3 0.253879 6.908400 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 -7.750697567193571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6978 % Double Excitation Contribution : 8.3022 % ||T1||/||T2|| : 3.3234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.791252 | | 1 1 | 3 2 | 47 | | -0.486140 | | 1 1 | 6 2 | 50 | | 0.191610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.075053 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115753 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083578 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.099172 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065087 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.069491 | | 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | 0.059615 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.063246 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6064 % Double Excitation Contribution : 8.3936 % ||T1||/||T2|| : 3.3036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.881841 | | 1 1 | 6 2 | 50 | | -0.215102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096424 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.061730 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.069043 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.100104 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.120721 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.089313 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061294 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.079086 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.062602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.191422 Printed all double excitations greater than 0.057943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5552 % Double Excitation Contribution : 7.4448 % ||T1||/||T2|| : 3.5259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.511815 | | 1 1 | 2 2 | 46 | | -0.242637 | | 1 1 | 3 2 | 47 | | 0.726689 | | 1 1 | 7 2 | 51 | | 0.193855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.055067 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.069615 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.064771 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.076241 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.102537 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063428 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.061871 | | 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | 0.058445 | | 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | 0.056440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.192411 Printed all double excitations greater than 0.054570 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= 0.235795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146675 3.991225 2 0.235796 6.416332 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.768780725538682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6978 % Double Excitation Contribution : 8.3022 % ||T1||/||T2|| : 3.3234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.791251 | | 1 1 | 3 2 | 47 | | -0.486140 | | 1 1 | 6 2 | 50 | | 0.191610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.075053 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115753 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083578 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.099172 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065087 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.069491 | | 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | 0.059615 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.063246 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6064 % Double Excitation Contribution : 8.3936 % ||T1||/||T2|| : 3.3036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.881841 | | 1 1 | 6 2 | 50 | | -0.215102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096424 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.061730 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.069043 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.100104 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.120721 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.089313 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061294 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.079086 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.062602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.191422 Printed all double excitations greater than 0.057943 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146681 3.991381 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.857896029562249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6978 % Double Excitation Contribution : 8.3022 % ||T1||/||T2|| : 3.3234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.791251 | | 1 1 | 3 2 | 47 | | -0.486140 | | 1 1 | 6 2 | 50 | | 0.191610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.075053 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115753 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083578 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.099172 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065087 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.069491 | | 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | 0.059615 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.063246 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057627 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.250197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1342169111 3.6522279355 2 0.2221173274 6.0441199345 3 0.2500725718 6.8048208304 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.870359686992725 @@ 1 2 -7.782459270736440 @@ 1 3 -7.754504026342423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7951 % Double Excitation Contribution (+/-): 0.0125 % / 1.1924 % ||T1||/||T2|| : 9.0549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.781514 | | 1 1 | 3 2 | 47 | | -0.520204 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022936 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034665 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.036353 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032678 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.027692 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.026327 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3639 % Double Excitation Contribution (+/-): 0.0048 % / 1.6312 % ||T1||/||T2|| : 7.7538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.860713 | | 1 1 | 4 2 | 48 | | -0.281443 | | 1 1 | 6 2 | 50 | | -0.223461 | | 1 1 | 7 2 | 51 | | -0.271729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043633 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039291 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034445 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045743 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038248 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029830 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.036646 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026559 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9475 % Double Excitation Contribution (+/-): 0.0074 % / 2.0450 % ||T1||/||T2|| : 6.9081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.592651 | | 1 1 | 3 2 | 47 | | 0.715694 | | 1 1 | 6 2 | 50 | | -0.238733 | | 1 1 | 7 2 | 51 | | 0.200637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061438 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034351 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.048425 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.030520 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029513 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.034249 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.033898 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.028653 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= 0.250073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134217 3.652228 2 0.222117 6.044120 3 0.250073 6.804821 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 -7.754504029808538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7951 % Double Excitation Contribution (+/-): 0.0125 % / 1.1924 % ||T1||/||T2|| : 9.0549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.781514 | | 1 1 | 3 2 | 47 | | -0.520204 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022936 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034665 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.036353 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032678 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.027692 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.026327 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3639 % Double Excitation Contribution (+/-): 0.0048 % / 1.6312 % ||T1||/||T2|| : 7.7538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.860713 | | 1 1 | 4 2 | 48 | | -0.281443 | | 1 1 | 6 2 | 50 | | -0.223461 | | 1 1 | 7 2 | 51 | | -0.271729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043633 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039291 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034445 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045743 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038248 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029830 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.036646 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026559 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9475 % Double Excitation Contribution (+/-): 0.0074 % / 2.0450 % ||T1||/||T2|| : 6.9081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.592651 | | 1 1 | 3 2 | 47 | | 0.715694 | | 1 1 | 6 2 | 50 | | -0.238733 | | 1 1 | 7 2 | 51 | | 0.200637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061438 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034351 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.048425 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.030520 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029513 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.034249 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.033898 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.028653 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= 0.222117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134216 3.652201 2 0.222117 6.044106 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 -7.782459766590064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7951 % Double Excitation Contribution (+/-): 0.0125 % / 1.1924 % ||T1||/||T2|| : 9.0549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.781514 | | 1 1 | 3 2 | 47 | | -0.520204 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022936 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034665 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.036353 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032678 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.027692 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.026327 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3639 % Double Excitation Contribution (+/-): 0.0048 % / 1.6312 % ||T1||/||T2|| : 7.7538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.860713 | | 1 1 | 4 2 | 48 | | -0.281444 | | 1 1 | 6 2 | 50 | | -0.223461 | | 1 1 | 7 2 | 51 | | -0.271729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043633 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039291 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034445 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045743 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038248 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029830 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.036646 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026559 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025582 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134213 3.652121 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.870363632917125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7951 % Double Excitation Contribution (+/-): 0.0125 % / 1.1924 % ||T1||/||T2|| : 9.0549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.781514 | | 1 1 | 3 2 | 47 | | -0.520204 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022936 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034665 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.036353 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032678 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.027692 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.026327 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021954 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.311938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1845885512 5.0229099873 2 0.2662538930 7.2451369791 3 0.3117829716 8.4840462315 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.819988046903590 @@ 2 2 -7.738322705125478 @@ 2 3 -7.692793626456371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2052 % Double Excitation Contribution : 8.7948 % ||T1||/||T2|| : 3.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.711955 | | 2 1 | 2 2 | 26 | | -0.576548 | | 2 1 | 3 2 | 27 | | -0.198793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072786 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067916 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076772 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088381 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065572 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059636 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063129 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064803 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191003 Printed all double excitations greater than 0.059312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8533 % Double Excitation Contribution : 8.1467 % ||T1||/||T2|| : 3.3578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.630359 | | 2 1 | 2 2 | 26 | | 0.665262 | | 2 1 | 4 2 | 28 | | -0.264570 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060294 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065897 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082609 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064518 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058777 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065198 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065140 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068701 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.079345 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058088 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.191680 Printed all double excitations greater than 0.057085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5564 % Double Excitation Contribution : 8.4436 % ||T1||/||T2|| : 3.2929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084436 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.068398 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080486 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.097822 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.124484 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.090925 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066472 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.086715 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060707 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.191370 Printed all double excitations greater than 0.058116 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= 0.311783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184589 5.022910 2 0.266254 7.245137 3 0.311783 8.484046 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 -7.692793620675238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2052 % Double Excitation Contribution : 8.7948 % ||T1||/||T2|| : 3.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.711955 | | 2 1 | 2 2 | 26 | | -0.576548 | | 2 1 | 3 2 | 27 | | -0.198793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072786 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067916 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076772 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088381 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065572 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059636 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063129 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064803 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191003 Printed all double excitations greater than 0.059312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8533 % Double Excitation Contribution : 8.1467 % ||T1||/||T2|| : 3.3578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.630359 | | 2 1 | 2 2 | 26 | | 0.665262 | | 2 1 | 4 2 | 28 | | -0.264570 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060294 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065897 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082609 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064518 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058777 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065198 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065140 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068701 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.079345 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058088 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.191680 Printed all double excitations greater than 0.057085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5564 % Double Excitation Contribution : 8.4436 % ||T1||/||T2|| : 3.2929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084436 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.068398 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080486 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.097822 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.124484 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.090925 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066472 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.086715 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060707 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.191370 Printed all double excitations greater than 0.058116 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= 0.266254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184591 5.022981 2 0.266256 7.245190 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.738320766606487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2052 % Double Excitation Contribution : 8.7948 % ||T1||/||T2|| : 3.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.711961 | | 2 1 | 2 2 | 26 | | -0.576542 | | 2 1 | 3 2 | 27 | | -0.198792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072786 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067916 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076772 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088382 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065573 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059636 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063128 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064803 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191003 Printed all double excitations greater than 0.059312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8533 % Double Excitation Contribution : 8.1467 % ||T1||/||T2|| : 3.3578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.630353 | | 2 1 | 2 2 | 26 | | 0.665267 | | 2 1 | 4 2 | 28 | | -0.264572 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060293 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065896 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082608 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064517 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058776 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065198 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065140 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068702 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.079345 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058088 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.191680 Printed all double excitations greater than 0.057085 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184596 5.023105 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.819980884807930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2052 % Double Excitation Contribution : 8.7948 % ||T1||/||T2|| : 3.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.711961 | | 2 1 | 2 2 | 26 | | -0.576542 | | 2 1 | 3 2 | 27 | | -0.198792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072786 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067916 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076772 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088382 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065573 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059636 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063128 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064803 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191003 Printed all double excitations greater than 0.059312 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.303133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1662452793 4.5237641682 2 0.2594407894 7.0597429990 3 0.3030164342 8.2454966132 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.838331318796325 @@ 2 2 -7.745135808738935 @@ 2 3 -7.701560163887605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4791 % Double Excitation Contribution (+/-): 0.0093 % / 1.5116 % ||T1||/||T2|| : 8.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.639251 | | 2 1 | 2 2 | 26 | | -0.629186 | | 2 1 | 3 2 | 27 | | -0.300841 | | 2 1 | 4 2 | 28 | | 0.260789 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027918 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026333 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030254 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036317 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027596 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024835 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026943 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9930 % Double Excitation Contribution (+/-): 0.0067 % / 2.0003 % ||T1||/||T2|| : 6.9876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.746132 | | 2 1 | 2 2 | 26 | | 0.540438 | | 2 1 | 4 2 | 28 | | -0.283764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036723 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035747 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.040023 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049894 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038228 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029524 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035026 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029074 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0254 % Double Excitation Contribution (+/-): 0.0064 % / 1.9682 % ||T1||/||T2|| : 7.0458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.374279 | | 2 1 | 3 2 | 27 | | 0.890973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043285 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040327 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.042085 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050181 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040320 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031748 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.035221 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028104 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= 0.303016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166245 4.523764 2 0.259441 7.059743 3 0.303016 8.245497 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 -7.701560166730544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4791 % Double Excitation Contribution (+/-): 0.0093 % / 1.5116 % ||T1||/||T2|| : 8.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.639251 | | 2 1 | 2 2 | 26 | | -0.629186 | | 2 1 | 3 2 | 27 | | -0.300841 | | 2 1 | 4 2 | 28 | | 0.260789 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027918 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026333 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030254 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036317 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027596 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024835 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026943 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9930 % Double Excitation Contribution (+/-): 0.0067 % / 2.0003 % ||T1||/||T2|| : 6.9876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.746132 | | 2 1 | 2 2 | 26 | | 0.540438 | | 2 1 | 4 2 | 28 | | -0.283764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036723 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035747 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.040023 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049894 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038228 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029524 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035026 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029074 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0254 % Double Excitation Contribution (+/-): 0.0064 % / 1.9682 % ||T1||/||T2|| : 7.0458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.374279 | | 2 1 | 3 2 | 27 | | 0.890973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043285 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040327 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.042085 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050181 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040320 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031748 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.035221 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028104 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= 0.259441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166245 4.523744 2 0.259440 7.059717 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.745136751482690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4791 % Double Excitation Contribution (+/-): 0.0093 % / 1.5116 % ||T1||/||T2|| : 8.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.639253 | | 2 1 | 2 2 | 26 | | -0.629184 | | 2 1 | 3 2 | 27 | | -0.300840 | | 2 1 | 4 2 | 28 | | 0.260788 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027918 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026333 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030254 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036317 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027596 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024835 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026943 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9930 % Double Excitation Contribution (+/-): 0.0067 % / 2.0003 % ||T1||/||T2|| : 6.9876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.746130 | | 2 1 | 2 2 | 26 | | 0.540440 | | 2 1 | 4 2 | 28 | | -0.283765 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036723 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035747 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.040023 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049894 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038228 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029524 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035026 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029074 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028334 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166243 4.523704 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.838333533126106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4791 % Double Excitation Contribution (+/-): 0.0093 % / 1.5116 % ||T1||/||T2|| : 8.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.639253 | | 2 1 | 2 2 | 26 | | -0.629184 | | 2 1 | 3 2 | 27 | | -0.300840 | | 2 1 | 4 2 | 28 | | 0.260788 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027918 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026333 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030254 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036317 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027596 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024835 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026943 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024665 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.311938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1845885512 5.0229099873 2 0.2662538930 7.2451369791 3 0.3117829716 8.4840462315 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.819988046903590 @@ 3 2 -7.738322705125480 @@ 3 3 -7.692793626456376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2052 % Double Excitation Contribution : 8.7948 % ||T1||/||T2|| : 3.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.711955 | | 3 1 | 2 2 | 26 | | -0.576548 | | 3 1 | 3 2 | 27 | | -0.198793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072786 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067916 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076772 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088381 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065572 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059636 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063129 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064803 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191003 Printed all double excitations greater than 0.059312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8533 % Double Excitation Contribution : 8.1467 % ||T1||/||T2|| : 3.3578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.630359 | | 3 1 | 2 2 | 26 | | 0.665262 | | 3 1 | 4 2 | 28 | | -0.264570 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060294 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065897 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082609 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064518 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058777 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065198 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065140 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068701 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.079345 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058088 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.191680 Printed all double excitations greater than 0.057085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5564 % Double Excitation Contribution : 8.4436 % ||T1||/||T2|| : 3.2929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084436 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.068398 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080486 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.097822 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.124484 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.090925 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066472 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.086715 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060707 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.191370 Printed all double excitations greater than 0.058116 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= 0.311783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184589 5.022910 2 0.266254 7.245137 3 0.311783 8.484046 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 -7.692793620675241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2052 % Double Excitation Contribution : 8.7948 % ||T1||/||T2|| : 3.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.711955 | | 3 1 | 2 2 | 26 | | -0.576548 | | 3 1 | 3 2 | 27 | | -0.198793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072786 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067916 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076772 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088381 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065572 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059636 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063129 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064803 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191003 Printed all double excitations greater than 0.059312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8533 % Double Excitation Contribution : 8.1467 % ||T1||/||T2|| : 3.3578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.630359 | | 3 1 | 2 2 | 26 | | 0.665262 | | 3 1 | 4 2 | 28 | | -0.264570 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060294 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065897 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082609 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064518 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058777 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065198 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065140 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068701 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.079345 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058088 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.191680 Printed all double excitations greater than 0.057085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5564 % Double Excitation Contribution : 8.4436 % ||T1||/||T2|| : 3.2929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084436 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.068398 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080486 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.097822 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.124484 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.090925 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066472 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.086715 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060707 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.191370 Printed all double excitations greater than 0.058116 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= 0.266254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184591 5.022981 2 0.266256 7.245190 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.738320766606487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2052 % Double Excitation Contribution : 8.7948 % ||T1||/||T2|| : 3.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.711961 | | 3 1 | 2 2 | 26 | | -0.576542 | | 3 1 | 3 2 | 27 | | -0.198792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072786 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067916 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076772 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088382 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065573 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059636 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063128 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064803 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191003 Printed all double excitations greater than 0.059312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8533 % Double Excitation Contribution : 8.1467 % ||T1||/||T2|| : 3.3578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.630353 | | 3 1 | 2 2 | 26 | | 0.665267 | | 3 1 | 4 2 | 28 | | -0.264572 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060293 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065896 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082608 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064517 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058776 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065198 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065140 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068702 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.079345 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058088 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.191680 Printed all double excitations greater than 0.057085 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184596 5.023105 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.819980884807929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2052 % Double Excitation Contribution : 8.7948 % ||T1||/||T2|| : 3.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.711961 | | 3 1 | 2 2 | 26 | | -0.576542 | | 3 1 | 3 2 | 27 | | -0.198792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072786 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067916 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076772 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088382 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065573 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059636 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063128 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064803 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191003 Printed all double excitations greater than 0.059312 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.303133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1662452793 4.5237641682 2 0.2594407894 7.0597429990 3 0.3030164342 8.2454966132 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.838331318796324 @@ 3 2 -7.745135808738935 @@ 3 3 -7.701560163887607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4791 % Double Excitation Contribution (+/-): 0.0093 % / 1.5116 % ||T1||/||T2|| : 8.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.639251 | | 3 1 | 2 2 | 26 | | -0.629186 | | 3 1 | 3 2 | 27 | | -0.300841 | | 3 1 | 4 2 | 28 | | 0.260789 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027918 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026333 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030254 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036317 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027596 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024835 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026943 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9930 % Double Excitation Contribution (+/-): 0.0067 % / 2.0003 % ||T1||/||T2|| : 6.9876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.746132 | | 3 1 | 2 2 | 26 | | 0.540438 | | 3 1 | 4 2 | 28 | | -0.283764 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036723 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035747 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.040023 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049894 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038228 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029524 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035026 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029074 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0254 % Double Excitation Contribution (+/-): 0.0064 % / 1.9682 % ||T1||/||T2|| : 7.0458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.374279 | | 3 1 | 3 2 | 27 | | 0.890973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043285 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040327 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.042085 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050181 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040320 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031748 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.035221 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028104 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= 0.303016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166245 4.523764 2 0.259441 7.059743 3 0.303016 8.245497 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 -7.701560166730546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4791 % Double Excitation Contribution (+/-): 0.0093 % / 1.5116 % ||T1||/||T2|| : 8.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.639251 | | 3 1 | 2 2 | 26 | | -0.629186 | | 3 1 | 3 2 | 27 | | -0.300841 | | 3 1 | 4 2 | 28 | | 0.260789 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027918 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026333 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030254 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036317 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027596 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024835 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026943 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9930 % Double Excitation Contribution (+/-): 0.0067 % / 2.0003 % ||T1||/||T2|| : 6.9876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.746132 | | 3 1 | 2 2 | 26 | | 0.540438 | | 3 1 | 4 2 | 28 | | -0.283764 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036723 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035747 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.040023 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049894 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038228 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029524 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035026 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029074 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0254 % Double Excitation Contribution (+/-): 0.0064 % / 1.9682 % ||T1||/||T2|| : 7.0458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.374279 | | 3 1 | 3 2 | 27 | | 0.890973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043285 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040327 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.042085 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050181 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040320 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031748 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.035221 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028104 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= 0.259441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166245 4.523744 2 0.259440 7.059717 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.745136751482692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4791 % Double Excitation Contribution (+/-): 0.0093 % / 1.5116 % ||T1||/||T2|| : 8.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.639253 | | 3 1 | 2 2 | 26 | | -0.629184 | | 3 1 | 3 2 | 27 | | -0.300840 | | 3 1 | 4 2 | 28 | | 0.260788 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027918 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026333 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030254 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036317 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027596 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024835 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026943 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9930 % Double Excitation Contribution (+/-): 0.0067 % / 2.0003 % ||T1||/||T2|| : 6.9876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.746130 | | 3 1 | 2 2 | 26 | | 0.540440 | | 3 1 | 4 2 | 28 | | -0.283765 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036723 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035747 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.040023 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049894 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038228 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029524 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035026 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029074 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028334 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166243 4.523704 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.838333533126105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4791 % Double Excitation Contribution (+/-): 0.0093 % / 1.5116 % ||T1||/||T2|| : 8.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.639253 | | 3 1 | 2 2 | 26 | | -0.629184 | | 3 1 | 3 2 | 27 | | -0.300840 | | 3 1 | 4 2 | 28 | | 0.260788 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027918 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026333 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030254 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036317 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027596 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024835 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026943 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024665 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.586885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3099489986 8.4341412875 2 0.5557066474 15.1215470898 3 0.5861244407 15.9492573504 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.694627599455525 @@ 4 2 -7.448869950721288 @@ 4 3 -7.418452157409532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5927 % Double Excitation Contribution : 8.4073 % ||T1||/||T2|| : 3.3007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945510 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091555 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.064309 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.085952 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.098819 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116513 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.088023 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073657 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.079908 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.191408 Printed all double excitations greater than 0.057991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0936 % Double Excitation Contribution : 33.9064 % ||T1||/||T2|| : 1.3962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.521186 | | 4 1 | 3 2 | 14 | | 0.599583 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.142720 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.142721 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.197987 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.146933 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.122911 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.146933 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.122911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8857 Printed all single excitations greater than 0.162596 Printed all double excitations greater than 0.116458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8981 % Double Excitation Contribution : 17.1019 % ||T1||/||T2|| : 2.2017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.793688 | | 4 1 | 3 2 | 14 | | 0.441550 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.090359 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.090359 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.093839 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.089080 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.089080 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.085208 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088874 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.098154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.182097 Printed all double excitations greater than 0.082709 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= 0.586124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309949 8.434142 2 0.555707 15.121557 3 0.586125 15.949261 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 -7.418452015714189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5927 % Double Excitation Contribution : 8.4073 % ||T1||/||T2|| : 3.3007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945510 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091555 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.064309 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.085952 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.098819 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116513 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.088023 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073657 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.079908 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.191408 Printed all double excitations greater than 0.057991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0938 % Double Excitation Contribution : 33.9062 % ||T1||/||T2|| : 1.3962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.521191 | | 4 1 | 3 2 | 14 | | 0.599580 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.142720 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.142720 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.197986 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.146933 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.122911 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.146933 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.122911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8857 Printed all single excitations greater than 0.162596 Printed all double excitations greater than 0.116458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8979 % Double Excitation Contribution : 17.1021 % ||T1||/||T2|| : 2.2016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.793685 | | 4 1 | 3 2 | 14 | | 0.441553 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.090360 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.090360 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.093840 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.089081 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.089081 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.085208 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088874 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.098154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.182097 Printed all double excitations greater than 0.082709 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= 0.555707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309950 8.434177 2 0.555721 15.121951 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.448855105063441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5927 % Double Excitation Contribution : 8.4073 % ||T1||/||T2|| : 3.3007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945510 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091556 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.064309 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.085952 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.098819 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116513 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.088023 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073658 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.079908 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.191408 Printed all double excitations greater than 0.057991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0938 % Double Excitation Contribution : 33.9062 % ||T1||/||T2|| : 1.3962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.521192 | | 4 1 | 3 2 | 14 | | 0.599581 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.142720 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.142720 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.197987 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.146933 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.122911 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.146933 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.122911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8857 Printed all single excitations greater than 0.162596 Printed all double excitations greater than 0.116458 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309961 8.434465 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.694615709266365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5999 % Double Excitation Contribution : 8.4001 % ||T1||/||T2|| : 3.3022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945548 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091481 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.064273 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.085887 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.098769 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116459 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.088003 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073625 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.079896 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.191416 Printed all double excitations greater than 0.057966 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.589512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3097964422 8.4299900163 2 0.5678993401 15.4533271369 3 0.5893713462 16.0376101426 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.694780155869449 @@ 4 2 -7.436677257967249 @@ 4 3 -7.415205251939687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9091 % Double Excitation Contribution (+/-): 0.0060 % / 2.0849 % ||T1||/||T2|| : 6.8429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.976874 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046593 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032747 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043919 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049922 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059857 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045107 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037998 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040980 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029446 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197898 Printed all double excitations greater than 0.028920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0118 % Double Excitation Contribution (+/-): 0.0072 % / 1.9809 % ||T1||/||T2|| : 7.0213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.753285 | | 4 1 | 3 2 | 14 | | -0.616720 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.035443 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.033201 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.037876 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042855 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031684 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030086 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029919 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029075 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198002 Printed all double excitations greater than 0.028200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8996 % Double Excitation Contribution (+/-): 0.0070 % / 2.0935 % ||T1||/||T2|| : 6.8271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.626391 | | 4 1 | 3 2 | 14 | | 0.761491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030010 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032750 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.037192 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034965 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032795 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.036380 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.044672 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.033915 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | -0.030529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028986 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= 0.589371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309796 8.429990 2 0.567899 15.453327 3 0.589371 16.037610 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 -7.415205255389257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9091 % Double Excitation Contribution (+/-): 0.0060 % / 2.0849 % ||T1||/||T2|| : 6.8429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.976874 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046593 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032747 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043919 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049922 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059857 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045107 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037998 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040980 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029446 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197898 Printed all double excitations greater than 0.028920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0118 % Double Excitation Contribution (+/-): 0.0072 % / 1.9809 % ||T1||/||T2|| : 7.0213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.753285 | | 4 1 | 3 2 | 14 | | -0.616720 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.035443 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.033201 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.037876 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042855 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031684 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030086 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029919 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029075 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198002 Printed all double excitations greater than 0.028200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8996 % Double Excitation Contribution (+/-): 0.0070 % / 2.0935 % ||T1||/||T2|| : 6.8271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.626391 | | 4 1 | 3 2 | 14 | | 0.761491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030010 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032750 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.037192 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034965 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032795 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.036380 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.044672 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.033915 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | -0.030529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028986 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= 0.567899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309796 8.429973 2 0.567899 15.453314 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 -7.436677758218751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9091 % Double Excitation Contribution (+/-): 0.0060 % / 2.0849 % ||T1||/||T2|| : 6.8429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.976874 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046593 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032747 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043919 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049922 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059857 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045107 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037998 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040980 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029446 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197898 Printed all double excitations greater than 0.028920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0118 % Double Excitation Contribution (+/-): 0.0072 % / 1.9809 % ||T1||/||T2|| : 7.0213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.753285 | | 4 1 | 3 2 | 14 | | -0.616720 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.035443 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.033201 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.037876 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042855 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031684 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030086 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029919 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029075 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198002 Printed all double excitations greater than 0.028200 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309789 8.429783 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.694787761654150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9091 % Double Excitation Contribution (+/-): 0.0060 % / 2.0849 % ||T1||/||T2|| : 6.8429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.976874 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046593 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032747 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043919 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049922 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059857 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045107 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037998 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040980 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029446 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197898 Printed all double excitations greater than 0.028920 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9313447491 Total MP2 energy: -7.9924916746 Total CC2 energy: -7.9925902009 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1552499 | 4.22456 | 34073.416 | 96.34 | | ^1A1 | 2 | 0.2426849 | 6.60379 | 53263.169 | 95.73 | | ^1A1 | 3 | 0.2592540 | 7.05466 | 56899.665 | 96.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1374599 | 3.74047 | 30168.962 | 99.49 | | ^3A1 | 2 | 0.2265258 | 6.16408 | 49716.673 | 99.26 | | ^3A1 | 3 | 0.2548024 | 6.93352 | 55922.653 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1929348 | 5.25002 | 42344.302 | 95.66 | | ^1B1 | 2 | 0.2721718 | 7.40617 | 59734.811 | 95.60 | | ^1B1 | 3 | 0.3199349 | 8.70587 | 70217.600 | 95.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1715026 | 4.66682 | 37640.467 | 99.46 | | ^3B1 | 2 | 0.2643387 | 7.19302 | 58015.634 | 98.94 | | ^3B1 | 3 | 0.3100327 | 8.43642 | 68044.314 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1929348 | 5.25002 | 42344.302 | 95.66 | | ^1B2 | 2 | 0.2721718 | 7.40617 | 59734.811 | 95.60 | | ^1B2 | 3 | 0.3199349 | 8.70587 | 70217.600 | 95.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1715026 | 4.66682 | 37640.467 | 99.46 | | ^3B2 | 2 | 0.2643387 | 7.19302 | 58015.634 | 98.94 | | ^3B2 | 3 | 0.3100327 | 8.43642 | 68044.314 | 99.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3169241 | 8.62394 | 69556.800 | 95.62 | | ^1A2 | 2 | 0.5763443 | 15.68313 | 126492.949 | 95.19 | | ^1A2 | 3 | 0.5992363 | 16.30605 | 131517.173 | 95.75 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3177667 | 8.64687 | 69741.735 | 99.11 | | ^3A2 | 2 | 0.5759165 | 15.67149 | 126399.066 | 99.21 | | ^3A2 | 3 | 0.5981981 | 16.27780 | 131289.311 | 99.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8373402950 2 ^1A1 -7.7499053437 3 ^1A1 -7.7333362501 1 ^3A1 -7.8551302956 2 ^3A1 -7.7660643699 3 ^3A1 -7.7377878429 1 ^1B1 -7.7996553640 2 ^1B1 -7.7204183710 3 ^1B1 -7.6726552696 1 ^3B1 -7.8210876128 2 ^3B1 -7.7282515184 3 ^3B1 -7.6825574929 1 ^1B2 -7.7996553640 2 ^1B2 -7.7204183710 3 ^1B2 -7.6726552696 1 ^3B2 -7.8210876128 2 ^3B2 -7.7282515184 3 ^3B2 -7.6825574929 1 ^1A2 -7.6756660962 2 ^1A2 -7.4162459113 3 ^1A2 -7.3933538630 1 ^3A2 -7.6748234708 2 ^3A2 -7.4166736757 3 ^3A2 -7.3943920788 Total SCF energy: -7.9313447491 Total RSTAR energy: -7.9925902009 Total CCSD energy: -8.0043860113 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1470281 | 4.00084 | 32268.934 | 91.93 | | ^1A1 | 2 | 0.2359693 | 6.42105 | 51789.282 | 91.75 | | ^1A1 | 3 | 0.2540501 | 6.91306 | 55757.554 | 92.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1342287 | 3.65255 | 29459.805 | 98.82 | | ^3A1 | 2 | 0.2221962 | 6.04627 | 48766.428 | 98.40 | | ^3A1 | 3 | 0.2501969 | 6.80820 | 54911.874 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1848382 | 5.02970 | 40567.294 | 91.39 | | ^1B1 | 2 | 0.2664282 | 7.24988 | 58474.223 | 92.01 | | ^1B1 | 3 | 0.3119381 | 8.48827 | 68462.499 | 91.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1663360 | 4.52623 | 36506.539 | 98.51 | | ^3B1 | 2 | 0.2595652 | 7.06313 | 56967.970 | 98.03 | | ^3B1 | 3 | 0.3031331 | 8.24867 | 66530.029 | 98.07 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1848382 | 5.02970 | 40567.294 | 91.39 | | ^1B2 | 2 | 0.2664282 | 7.24988 | 58474.223 | 92.01 | | ^1B2 | 3 | 0.3119381 | 8.48827 | 68462.499 | 91.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1663360 | 4.52623 | 36506.539 | 98.51 | | ^3B2 | 2 | 0.2595652 | 7.06313 | 56967.970 | 98.03 | | ^3B2 | 3 | 0.3031331 | 8.24867 | 66530.029 | 98.07 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3101085 | 8.43848 | 68060.959 | 91.75 | | ^1A2 | 2 | 0.5577832 | 15.17805 | 122419.252 | 71.29 | | ^1A2 | 3 | 0.5868850 | 15.96995 | 128806.366 | 85.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3099147 | 8.43321 | 68018.419 | 97.95 | | ^3A2 | 2 | 0.5680199 | 15.45661 | 124665.953 | 98.06 | | ^3A2 | 3 | 0.5895125 | 16.04145 | 129383.031 | 97.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8573579282 2 ^1A1 -7.7684166783 3 ^1A1 -7.7503359010 1 ^3A1 -7.8701572623 2 ^3A1 -7.7821898162 3 ^3A1 -7.7541891032 1 ^1B1 -7.8195478186 2 ^1B1 -7.7379578434 3 ^1B1 -7.6924479103 1 ^3B1 -7.8380499801 2 ^3B1 -7.7448208402 3 ^3B1 -7.7012528939 1 ^1B2 -7.8195478186 2 ^1B2 -7.7379578434 3 ^1B2 -7.6924479103 1 ^3B2 -7.8380499801 2 ^3B2 -7.7448208402 3 ^3B2 -7.7012528939 1 ^1A2 -7.6942774616 2 ^1A2 -7.4466028546 3 ^1A2 -7.4175010203 1 ^3A2 -7.6944712866 2 ^3A2 -7.4363661286 3 ^3A2 -7.4148735397 Total SCF energy: -7.9313447491 Total RSTAR energy: -8.0043860113 Total CC3 energy: -8.0045765981 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1466806 | 3.99138 | 32192.663 | 91.70 | | ^1A1 | 2 | 0.2357959 | 6.41633 | 51751.212 | 91.61 | | ^1A1 | 3 | 0.2538790 | 6.90840 | 55720.006 | 92.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1342130 | 3.65212 | 29456.341 | 98.80 | | ^3A1 | 2 | 0.2221168 | 6.04411 | 48749.009 | 98.36 | | ^3A1 | 3 | 0.2500726 | 6.80482 | 54884.584 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1845957 | 5.02310 | 40514.076 | 91.21 | | ^1B1 | 2 | 0.2662558 | 7.24519 | 58436.400 | 91.85 | | ^1B1 | 3 | 0.3117830 | 8.48405 | 68428.453 | 91.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1662431 | 4.52370 | 36486.135 | 98.48 | | ^3B1 | 2 | 0.2594398 | 7.05972 | 56940.464 | 97.99 | | ^3B1 | 3 | 0.3030164 | 8.24550 | 66504.419 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1845957 | 5.02310 | 40514.076 | 91.21 | | ^1B2 | 2 | 0.2662558 | 7.24519 | 58436.400 | 91.85 | | ^1B2 | 3 | 0.3117830 | 8.48405 | 68428.453 | 91.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1662431 | 4.52370 | 36486.135 | 98.48 | | ^3B2 | 2 | 0.2594398 | 7.05972 | 56940.464 | 97.99 | | ^3B2 | 3 | 0.3030164 | 8.24550 | 66504.419 | 98.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3099609 | 8.43446 | 68028.551 | 91.60 | | ^1A2 | 2 | 0.5557215 | 15.12195 | 121966.769 | 66.09 | | ^1A2 | 3 | 0.5861246 | 15.94926 | 128639.475 | 82.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3097888 | 8.42978 | 67990.790 | 97.91 | | ^3A2 | 2 | 0.5678988 | 15.45331 | 124639.387 | 98.01 | | ^3A2 | 3 | 0.5893713 | 16.03761 | 129352.057 | 97.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8578960296 2 ^1A1 -7.7687807255 3 ^1A1 -7.7506975672 1 ^3A1 -7.8703636329 2 ^3A1 -7.7824597666 3 ^3A1 -7.7545040298 1 ^1B1 -7.8199808848 2 ^1B1 -7.7383207666 3 ^1B1 -7.6927936207 1 ^3B1 -7.8383335331 2 ^3B1 -7.7451367515 3 ^3B1 -7.7015601667 1 ^1B2 -7.8199808848 2 ^1B2 -7.7383207666 3 ^1B2 -7.6927936207 1 ^3B2 -7.8383335331 2 ^3B2 -7.7451367515 3 ^3B2 -7.7015601667 1 ^1A2 -7.6946157093 2 ^1A2 -7.4488551051 3 ^1A2 -7.4184520157 1 ^3A2 -7.6947877617 2 ^3A2 -7.4366777582 3 ^3A2 -7.4152052554 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2029.641 520.293 Date and time (Linux) : Sat Jan 18 07:40:06 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 33 minutes 52 seconds Total wall time used in DALTON: 8 minutes 41 seconds Date and time (Linux) : Sat Jan 18 07:40:06 2020 Host name : nazare094.cluster