************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 18 07:26:54 2020 Host name : nazare106 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.000 ******************************************************************* *********** 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 -0.25120796 Isotope 1 1 : 0.00000000 0.00000000 1.74879204 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 -0.2512079643 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.7487920357 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 : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.987087 0.000000 1.000000 0.000000 IC 0.987087 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 511990.19 MHz ( 17.078155 cm-1) @ Nuclear repulsion energy : 1.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.99516814 2.52946495 8.43738688 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 2.20 seconds Total CPU time used in HERMIT: 2.51 seconds Total wall time used in HERMIT: 0.65 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 -2.513478 -0.562599 -0.161722 -0.066201 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare106 Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.78 seconds WALL time used in FORMSUP is 0.27 seconds @ 1 -7.87945437702 8.22D-01 -7.88D+00 2 0 0 0 Virial theorem: -V/T = 1.922168 @ MULPOP Li 0.58; H -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.90968827291 1.52D-01 -3.02D-02 2 0 0 0 Virial theorem: -V/T = 1.947542 @ MULPOP Li 0.36; H -0.36; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.91270683427 3.82D-02 -3.02D-03 2 0 0 0 Virial theorem: -V/T = 1.950812 @ MULPOP Li 0.33; H -0.33; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.91315075743 1.12D-02 -4.44D-04 2 0 0 0 Virial theorem: -V/T = 1.951451 @ MULPOP Li 0.33; H -0.33; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.91321791341 2.58D-03 -6.72D-05 2 0 0 0 Virial theorem: -V/T = 1.951599 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 6 -7.91322230960 3.87D-04 -4.40D-06 2 0 0 0 Virial theorem: -V/T = 1.951643 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 7 -7.91322239286 3.72D-05 -8.33D-08 2 0 0 0 Virial theorem: -V/T = 1.951655 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 8 -7.91322239333 3.90D-06 -4.71D-10 2 0 0 0 Virial theorem: -V/T = 1.951655 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 9 -7.91322239333 4.83D-07 -5.00D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.913222393333 4.83D-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 -2.42132371 -0.32205674 0.00131969 0.04999015 0.06003934 0.14723752 0.17145139 0.18203605 0.19996494 0.35327203 0.38888298 0.43917228 0.46381786 0.49204089 0.51145182 0.67461363 0.79830239 0.90574968 1.00005639 1.00446995 1.09307289 1.22721299 2 B1 0.03162976 0.10512496 0.17848160 0.28617508 0.45753944 0.49521890 0.49689078 0.66442338 0.99463794 1.14965121 1.25401377 1.26233760 1.36018970 1.44982218 1.58436924 1.97002909 2.61103836 3.49324588 4.32228998 5.18480063 3 B2 0.03162976 0.10512496 0.17848160 0.28617508 0.45753944 0.49521890 0.49689078 0.66442338 0.99463794 1.14965121 1.25401377 1.26233760 1.36018970 1.44982218 1.58436924 1.97002909 2.61103836 3.49324588 4.32228998 5.18480063 4 A2 0.17145139 0.46381786 0.51145182 1.00446995 1.22721299 1.25357836 1.34937711 1.98740454 2.96564252 6.36274540 8.82978043 E(LUMO) : 0.00131969 au (symmetry 1) - E(HOMO) : -0.32205674 au (symmetry 1) ------------------------------------------ gap : 0.32337644 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.269 0.391 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.913222393333 @ Nuclear repulsion: 1.500000000000 @ Electronic energy: -9.413222393333 @ Final gradient norm: 0.000000483393 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare106 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9963 -0.0150 0.0097 0.0297 0.0468 -0.0376 -0.0000 2 Li :s 0.0064 0.2759 0.0738 0.0039 -0.0208 -0.1162 -0.0000 3 Li :s -0.0028 0.0341 11.2271 19.2997 32.8978 -33.9730 -0.0000 4 Li :s -0.0369 0.3553 -18.9345 -39.2437 -53.6973 63.1987 0.0000 5 Li :s 0.0014 0.0109 2.6704 4.3625 5.1344 -4.3092 -0.0000 6 Li :pz -0.0159 0.1220 -0.0399 -0.0093 0.0467 -0.0138 -0.0000 7 Li :pz -0.0303 0.0898 0.2558 -2.2983 1.9610 4.3663 0.0000 8 Li :pz -0.0010 0.0474 0.1333 -1.2239 1.7713 1.1476 0.0000 9 Li :pz 0.0002 0.0028 -0.5572 1.2658 -1.1230 -0.6366 -0.0000 10 Li :dxx 0.0005 -0.0020 -0.0332 0.0125 -0.0824 0.1173 -0.4114 11 Li :dyy 0.0005 -0.0020 -0.0332 0.0125 -0.0824 0.1173 0.4114 12 Li :dzz -0.0057 0.0114 0.0097 -0.2812 0.0770 0.3735 0.0000 13 Li :dxx 0.0007 -0.0113 0.1246 0.3810 0.1060 -1.6408 1.8452 14 Li :dyy 0.0007 -0.0113 0.1246 0.3810 0.1060 -1.6408 -1.8452 15 Li :dzz 0.0058 -0.0010 0.0243 0.7168 0.1138 -0.2452 -0.0000 16 Li :dxx 0.0054 -0.0306 2.0464 4.3860 5.8635 -7.0165 -0.9116 17 Li :dyy 0.0054 -0.0306 2.0464 4.3860 5.8635 -7.0165 0.9116 18 Li :dzz 0.0051 -0.0258 2.1800 4.0669 6.0752 -8.3901 -0.0000 19 Li :fxxz 0.0018 0.0045 -0.0070 0.0957 -0.0587 -0.2684 -0.0142 20 Li :fyyz 0.0018 0.0045 -0.0070 0.0957 -0.0587 -0.2684 0.0142 21 Li :fzzz -0.0002 0.0089 -0.0045 0.0332 -0.0186 -0.0598 -0.0000 22 Li :fxxz 0.0024 0.0008 -0.0281 0.2224 -0.1814 -0.5886 0.0409 23 Li :fyyz 0.0024 0.0008 -0.0281 0.2224 -0.1814 -0.5886 -0.0409 24 Li :fzzz 0.0024 0.0018 -0.0099 0.1712 -0.1142 -0.5902 -0.0000 25 Li :g500 0.0004 0.0003 -0.0073 0.0007 -0.0114 0.0596 -0.1403 26 Li :g500 0.0007 0.0006 -0.0147 0.0014 -0.0228 0.1192 0.0000 27 Li :g500 -0.0001 0.0004 -0.0031 -0.0460 -0.0049 0.0553 -0.1410 28 Li :g500 0.0004 0.0003 -0.0073 0.0007 -0.0114 0.0596 0.1403 29 Li :g500 -0.0001 0.0004 -0.0031 -0.0460 -0.0049 0.0553 0.1410 30 Li :g500 -0.0007 0.0010 0.0058 -0.0576 0.0163 0.0208 0.0000 31 H :s 0.0569 0.8647 -0.1198 -0.1020 0.1211 -0.1486 -0.0000 32 H :s -0.0051 -0.0312 0.0182 -0.0303 0.0406 -0.0046 -0.0000 33 H :s 0.0125 -0.1548 -0.1861 1.6700 -1.3487 -4.0410 -0.0000 34 H :s -0.0170 -0.0167 -0.5253 1.2685 -1.8155 3.0558 0.0000 35 H :pz -0.0021 0.0002 0.0118 0.0059 0.0177 -0.1189 -0.0000 36 H :pz -0.0014 -0.0158 -0.0415 -0.0274 -0.0655 0.4715 0.0000 37 H :pz -0.0103 -0.0162 0.0548 -0.3733 0.3108 0.7777 0.0000 41 H :dxx 0.0000 0.0011 0.0023 -0.0121 0.0109 0.0206 0.0016 42 H :dyy 0.0000 0.0011 0.0023 -0.0121 0.0109 0.0206 -0.0016 43 H :dzz 0.0011 0.0065 0.0003 0.0110 -0.0031 -0.0395 -0.0000 44 H :fxxz -0.0002 0.0007 0.0041 0.0017 0.0068 -0.0424 0.0001 45 H :fyyz -0.0002 0.0007 0.0041 0.0017 0.0068 -0.0424 -0.0001 46 H :fzzz -0.0004 0.0000 0.0044 0.0015 0.0074 -0.0420 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0693 -0.0339 -0.1279 0.0916 -0.0084 2 Li :s 0.2810 -0.1020 -0.1162 0.3419 -0.1935 3 Li :s 54.4052 -26.9345 -46.8383 -44.6713 38.6682 4 Li :s -93.8692 26.3132 81.5587 84.8805 -60.5429 5 Li :s 6.2353 -1.2609 -3.4125 -4.4304 2.9252 6 Li :pz -0.0240 0.0938 -0.0513 0.0152 0.0243 7 Li :pz 0.8751 -5.8724 13.8231 -2.1797 5.2836 8 Li :pz -0.1795 -4.9726 -2.0079 2.1891 0.9917 9 Li :pz -0.0287 1.3186 0.0571 -0.3319 -0.2886 10 Li :dxx 0.0443 0.1598 -0.2962 0.1007 0.4575 11 Li :dyy 0.0443 0.1598 -0.2962 0.1007 0.4575 12 Li :dzz -0.0534 -0.2842 2.8205 -1.5994 -0.0105 13 Li :dxx -0.4478 0.0432 -2.5382 0.2004 -3.1999 14 Li :dyy -0.4478 0.0432 -2.5382 0.2004 -3.1999 15 Li :dzz 0.8422 0.2458 -6.7540 5.6562 1.9206 16 Li :dxx 11.0924 -2.9684 -10.6396 -10.1376 7.9382 17 Li :dyy 11.0924 -2.9684 -10.6396 -10.1376 7.9382 18 Li :dzz 10.0096 -4.7693 -13.0931 -9.6918 6.6180 19 Li :fxxz -0.0756 0.1466 -0.9674 0.1912 -0.2741 20 Li :fyyz -0.0756 0.1466 -0.9674 0.1912 -0.2741 21 Li :fzzz 0.0018 0.0911 -0.1050 -0.0343 -0.0453 22 Li :fxxz -0.2240 0.4371 -2.3247 0.6598 -0.6338 23 Li :fyyz -0.2240 0.4371 -2.3247 0.6598 -0.6338 24 Li :fzzz -0.2317 0.1539 -2.4998 0.6964 -0.6764 25 Li :g500 0.0390 0.0301 -0.0218 0.0238 0.1946 26 Li :g500 0.0780 0.0602 -0.0435 0.0476 0.3893 27 Li :g500 -0.0053 -0.0103 0.4579 -0.4179 0.0537 28 Li :g500 0.0390 0.0301 -0.0218 0.0238 0.1946 29 Li :g500 -0.0053 -0.0103 0.4579 -0.4179 0.0537 30 Li :g500 -0.0344 -0.0636 0.5795 -0.4703 -0.1120 31 H :s 0.0230 0.2698 0.1956 0.2532 0.2557 32 H :s 0.0006 -0.1590 0.0718 -0.1202 -0.0266 33 H :s -1.3956 3.2718 -16.1813 4.5176 -4.3385 34 H :s 2.5210 11.1325 24.8018 -12.7263 1.1604 35 H :pz -0.0325 -0.0789 -0.2849 -0.0356 -0.1181 36 H :pz 0.1256 0.2783 1.1604 0.1036 0.4723 37 H :pz 0.2139 -0.8997 2.9960 -0.7775 0.8544 40 H :dzz 0.0006 -0.0017 0.0109 0.0012 0.0046 41 H :dxx 0.0063 -0.0345 0.0736 -0.0250 0.0167 42 H :dyy 0.0063 -0.0345 0.0736 -0.0250 0.0167 43 H :dzz -0.0046 0.0139 -0.0988 -0.0050 -0.0350 44 H :fxxz -0.0116 -0.0289 -0.1023 -0.0119 -0.0417 45 H :fyyz -0.0116 -0.0289 -0.1023 -0.0119 -0.0417 46 H :fzzz -0.0111 -0.0306 -0.0994 -0.0146 -0.0424 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0172 -0.0672 -0.0251 0.1031 -0.0153 0.0000 0.0394 2 Li :px 0.1426 0.2159 -0.0135 1.4249 0.1471 0.0000 0.4724 3 Li :px -0.5256 -2.1532 -0.3074 -2.8217 0.1322 -0.0000 0.1130 4 Li :px 1.2620 1.3075 0.1222 0.9675 -0.0352 0.0000 -0.0338 5 Li :dxz -0.0914 0.0825 -0.8155 0.0072 1.6024 -0.0000 -0.9686 6 Li :dxz 0.3562 -0.4737 3.6575 -0.4321 -7.1398 0.0000 4.8754 7 Li :dxz -0.1744 0.3306 -1.7784 0.0566 1.5087 0.0000 -1.0013 8 Li :fxxx -0.0068 -0.0235 0.0036 -0.0583 0.0451 0.0827 0.0669 9 Li :fxyy -0.0068 -0.0235 0.0036 -0.0583 0.0451 -0.2480 0.0669 10 Li :fxzz -0.0175 -0.0438 -0.0294 -0.1281 -0.0894 -0.0000 -0.1529 11 Li :fxxx 0.0273 0.0766 -0.0119 0.2165 -0.1669 -0.2635 -0.2387 12 Li :fxyy 0.0273 0.0766 -0.0119 0.2165 -0.1669 0.7904 -0.2387 13 Li :fxzz 0.0290 0.0648 0.0819 0.2457 0.5574 0.0000 0.6688 14 Li :g500 -0.0277 0.0368 -0.2756 0.0292 0.5673 0.0068 -0.3243 15 Li :g500 -0.0277 0.0368 -0.2756 0.0292 0.5673 -0.0203 -0.3243 16 Li :g500 -0.0312 0.0285 -0.2771 0.0091 0.5878 0.0000 -0.3122 17 H :px -0.0051 -0.0043 -0.0491 -0.0290 -0.2087 -0.0000 -0.3557 18 H :px 0.0211 0.0077 0.1705 0.1201 0.7824 0.0000 1.3595 19 H :px 0.0314 0.0649 -0.0708 0.1672 -0.6424 -0.0000 -0.8517 21 H :dxz -0.0029 -0.0074 0.0015 -0.0236 -0.0316 -0.0000 -0.0231 22 H :fxxx -0.0021 -0.0012 -0.0181 -0.0115 -0.0763 -0.0008 -0.1340 23 H :fxyy -0.0021 -0.0012 -0.0181 -0.0115 -0.0763 0.0023 -0.1340 24 H :fxzz -0.0024 -0.0019 -0.0185 -0.0130 -0.0756 -0.0000 -0.1323 Orbital 8 9 10 1 Li :px 0.3279 0.0344 0.0195 2 Li :px 0.3427 0.1780 2.8156 3 Li :px 2.3699 0.0598 0.1089 4 Li :px -0.6377 -0.0116 -0.0217 5 Li :dxz 0.1169 3.1451 0.8045 6 Li :dxz -0.0491 -11.7029 -0.9980 7 Li :dxz 0.0316 1.4611 0.0827 8 Li :fxxx 0.1307 0.0013 0.0027 9 Li :fxyy 0.1307 0.0013 0.0027 10 Li :fxzz 0.2985 -0.0365 0.0044 11 Li :fxxx -0.5182 -0.0344 -0.3395 12 Li :fxyy -0.5182 -0.0344 -0.3395 13 Li :fxzz -0.5631 0.0015 0.2877 14 Li :g500 -0.0117 1.0745 0.3493 15 Li :g500 -0.0117 1.0745 0.3493 16 Li :g500 0.0426 1.1333 0.1706 17 H :px 0.0775 0.0796 -1.1719 18 H :px -0.2691 -0.2380 4.3799 19 H :px -0.3571 -0.0929 -3.8697 20 H :dxz -0.0088 0.0030 -0.0130 21 H :dxz 0.0430 -0.0436 0.0761 22 H :fxxx 0.0278 0.0279 -0.4297 23 H :fxyy 0.0278 0.0279 -0.4297 24 H :fxzz 0.0319 0.0329 -0.4340 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0172 -0.0672 -0.0251 0.1031 -0.0153 -0.0000 0.0394 2 Li :py 0.1426 0.2159 -0.0135 1.4249 0.1471 0.0000 0.4724 3 Li :py -0.5256 -2.1532 -0.3074 -2.8217 0.1322 -0.0000 0.1130 4 Li :py 1.2620 1.3075 0.1222 0.9675 -0.0352 -0.0000 -0.0338 5 Li :dyz -0.0914 0.0825 -0.8155 0.0072 1.6024 0.0000 -0.9686 6 Li :dyz 0.3562 -0.4737 3.6575 -0.4321 -7.1398 0.0000 4.8754 7 Li :dyz -0.1744 0.3306 -1.7784 0.0566 1.5087 0.0000 -1.0013 8 Li :fxxy -0.0068 -0.0235 0.0036 -0.0583 0.0451 -0.2480 0.0669 9 Li :fyyy -0.0068 -0.0235 0.0036 -0.0583 0.0451 0.0827 0.0669 10 Li :fyzz -0.0175 -0.0438 -0.0294 -0.1281 -0.0894 -0.0000 -0.1529 11 Li :fxxy 0.0273 0.0766 -0.0119 0.2165 -0.1669 0.7904 -0.2387 12 Li :fyyy 0.0273 0.0766 -0.0119 0.2165 -0.1669 -0.2635 -0.2387 13 Li :fyzz 0.0290 0.0648 0.0819 0.2457 0.5574 -0.0000 0.6688 14 Li :g500 -0.0277 0.0368 -0.2756 0.0292 0.5673 -0.0203 -0.3243 15 Li :g500 -0.0277 0.0368 -0.2756 0.0292 0.5673 0.0068 -0.3243 16 Li :g500 -0.0312 0.0285 -0.2771 0.0091 0.5878 0.0000 -0.3122 17 H :py -0.0051 -0.0043 -0.0491 -0.0290 -0.2087 -0.0000 -0.3557 18 H :py 0.0211 0.0077 0.1705 0.1201 0.7824 0.0000 1.3595 19 H :py 0.0314 0.0649 -0.0708 0.1672 -0.6424 -0.0000 -0.8517 21 H :dyz -0.0029 -0.0074 0.0015 -0.0236 -0.0316 0.0000 -0.0231 22 H :fxxy -0.0021 -0.0012 -0.0181 -0.0115 -0.0763 0.0023 -0.1340 23 H :fyyy -0.0021 -0.0012 -0.0181 -0.0115 -0.0763 -0.0008 -0.1340 24 H :fyzz -0.0024 -0.0019 -0.0185 -0.0130 -0.0756 -0.0000 -0.1323 Orbital 8 9 10 1 Li :py 0.3279 0.0344 0.0195 2 Li :py 0.3427 0.1780 2.8156 3 Li :py 2.3699 0.0598 0.1089 4 Li :py -0.6377 -0.0116 -0.0217 5 Li :dyz 0.1169 3.1451 0.8045 6 Li :dyz -0.0491 -11.7029 -0.9980 7 Li :dyz 0.0316 1.4611 0.0827 8 Li :fxxy 0.1307 0.0013 0.0027 9 Li :fyyy 0.1307 0.0013 0.0027 10 Li :fyzz 0.2985 -0.0365 0.0044 11 Li :fxxy -0.5182 -0.0344 -0.3395 12 Li :fyyy -0.5182 -0.0344 -0.3395 13 Li :fyzz -0.5631 0.0015 0.2877 14 Li :g500 -0.0117 1.0745 0.3493 15 Li :g500 -0.0117 1.0745 0.3493 16 Li :g500 0.0426 1.1333 0.1706 17 H :py 0.0775 0.0796 -1.1719 18 H :py -0.2691 -0.2380 4.3799 19 H :py -0.3571 -0.0929 -3.8697 20 H :dyz -0.0088 0.0030 -0.0130 21 H :dyz 0.0430 -0.0436 0.0761 22 H :fxxy 0.0278 0.0279 -0.4297 23 H :fyyy 0.0278 0.0279 -0.4297 24 H :fyzz 0.0319 0.0329 -0.4340 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8228 -1.6586 -0.8982 3.0806 0.0242 0.0000 0.2892 2 Li :dxy 3.6904 7.6952 4.1260 -11.4900 0.2042 -0.0000 -0.8472 3 Li :dxy -1.8231 -1.6251 -0.8030 1.4354 -0.0254 0.0000 0.0899 4 Li :fxyz -0.0284 0.1928 -0.4080 -0.1447 0.0025 -0.0000 1.6751 5 Li :fxyz 0.0817 -0.6380 1.1406 0.0817 0.0924 0.0000 -1.0414 6 Li :g500 -0.2806 -0.5835 -0.3022 1.0741 -0.1363 0.2887 0.0688 7 Li :g500 -0.2806 -0.5835 -0.3022 1.0741 -0.1363 -0.2887 0.0688 8 Li :g500 -0.2819 -0.5611 -0.3561 1.0795 0.6870 -0.0000 0.1638 9 H :dxy -0.0008 0.0026 -0.0065 0.0015 0.0321 -0.0000 0.0213 10 H :dxy 0.0031 -0.0213 0.0542 0.0036 -0.2239 0.0000 -0.1445 11 H :fxyz 0.0001 0.0054 -0.0081 -0.0050 0.0091 -0.0000 0.0194 Orbital 8 9 10 1 Li :dxy -0.8145 -0.5593 0.1028 2 Li :dxy 9.8927 0.2203 0.9951 3 Li :dxy -0.9544 -0.0187 -0.0892 4 Li :fxyz -0.0057 -0.9284 0.2451 5 Li :fxyz -0.0031 0.3065 -0.1594 6 Li :g500 -1.0928 0.0337 -0.1197 7 Li :g500 -1.0928 0.0337 -0.1197 8 Li :g500 -1.0993 -0.3689 -0.1113 9 H :dxy -0.0021 -0.1642 -0.0812 10 H :dxy 0.0130 1.6021 -0.1075 11 H :fxyz 0.0106 -0.0017 1.0267 Total CPU time used in SIRIUS : 1.37 seconds Total wall time used in SIRIUS : 0.42 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare106 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4213 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster MP2 energy : -7.9436582496246775 Iter. 1: Coupled cluster CC2 energy : -7.9436559496768417 Iter. 2: Coupled cluster CC2 energy : -7.9437143471027092 Iter. 3: Coupled cluster CC2 energy : -7.9437163231732697 Iter. 4: Coupled cluster CC2 energy : -7.9437152849629484 Iter. 5: Coupled cluster CC2 energy : -7.9437155119772633 Iter. 6: Coupled cluster CC2 energy : -7.9437155574449259 Iter. 7: Coupled cluster CC2 energy : -7.9437155491250007 CC2 energy converged to within 0.10D-07 is -7.943715549125 Final 2-norm of the CC vector function: 1.61308763D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9132223933 Total MP2 energy: -7.9436582496 Total CC2 energy: -7.9437155491 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1563080860 4.2533593840 2 0.2426452952 6.6027143544 3 0.2595311334 7.0622013849 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.787407463097304 @@ 1 2 -7.701070253927516 @@ 1 3 -7.684184415743089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3931 % Double Excitation Contribution : 3.6069 % ||T1||/||T2|| : 5.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.818018 | | 1 1 | 3 1 | 3 | | -0.491785 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061818 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.084249 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.060961 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.061085 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.046366 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.039024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196360 Printed all double excitations greater than 0.037984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7045 % Double Excitation Contribution : 4.2955 % ||T1||/||T2|| : 4.7202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.200467 | | 1 1 | 2 1 | 2 | | 0.892981 | | 1 1 | 6 1 | 6 | | -0.217137 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081119 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.059685 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.042276 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.079569 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.083606 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.063138 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.043490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.195657 Printed all double excitations greater than 0.041451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0141 % Double Excitation Contribution : 3.9859 % ||T1||/||T2|| : 4.9080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.496996 | | 1 1 | 2 1 | 2 | | -0.292999 | | 1 1 | 3 1 | 3 | | 0.743304 | | 1 1 | 7 1 | 7 | | 0.200788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050528 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.050326 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.040108 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.042779 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.062818 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.049346 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.062513 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.068945 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.046428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195974 Printed all double excitations greater than 0.039929 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1378199340 3.7502711758 2 0.2261777712 6.1546102325 3 0.2550696646 6.9407986438 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.805895615128829 @@ 1 2 -7.717537777903403 @@ 1 3 -7.688645884521474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5100 % Double Excitation Contribution (+/-): 0.0000 % / 0.4900 % ||T1||/||T2|| : 14.2512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.775212 | | 1 1 | 3 1 | 3 | | -0.519025 | | 1 1 | 7 1 | 7 | | -0.217972 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.017078 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.026092 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023035 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021856 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.018039 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.014036 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.017283 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.014282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.013999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2568 % Double Excitation Contribution (+/-): 0.0000 % / 0.7432 % ||T1||/||T2|| : 11.5564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.845729 | | 1 1 | 4 1 | 4 | | 0.293789 | | 1 1 | 6 1 | 6 | | -0.227493 | | 1 1 | 7 1 | 7 | | -0.274920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035190 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025708 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.027300 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.030436 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.028513 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.020809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8748 % Double Excitation Contribution (+/-): 0.0000 % / 1.1252 % ||T1||/||T2|| : 9.3740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.595178 | | 1 1 | 3 1 | 3 | | 0.718701 | | 1 1 | 6 1 | 6 | | -0.235491 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.051979 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.031219 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034899 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.023462 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024940 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.028769 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.024076 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021215 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1935930082 5.2679337259 2 0.2726417586 7.4189596445 3 0.3201864046 8.7127152751 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.750122540946932 @@ 2 2 -7.671073790540619 @@ 2 3 -7.623529144497156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6730 % Double Excitation Contribution : 4.3270 % ||T1||/||T2|| : 4.7022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.743755 | | 2 1 | 2 1 | 2 | | -0.580078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063119 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.044654 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.051243 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.065544 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059805 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048516 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.047927 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.047419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5928 % Double Excitation Contribution : 4.4072 % ||T1||/||T2|| : 4.6573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.623178 | | 2 1 | 2 1 | 2 | | 0.699085 | | 2 1 | 4 1 | 4 | | -0.265447 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057510 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.053202 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.060023 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059882 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047730 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.052060 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.050671 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.055063 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.055634 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.195543 Printed all double excitations greater than 0.041986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8931 % Double Excitation Contribution : 4.1069 % ||T1||/||T2|| : 4.8321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.948575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060606 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.057798 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.051152 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.075586 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.084902 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.063795 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.050075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.040531 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1711540574 4.6573388163 2 0.2642237646 7.1898943773 3 0.3107429843 8.4557467364 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.772561491677397 @@ 2 2 -7.679491784475168 @@ 2 3 -7.632972564821042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4784 % Double Excitation Contribution (+/-): 0.0000 % / 0.5216 % ||T1||/||T2|| : 13.8107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.633330 | | 2 1 | 2 1 | 2 | | 0.633485 | | 2 1 | 3 1 | 3 | | 0.307614 | | 2 1 | 4 1 | 4 | | -0.270122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.018673 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015438 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.016036 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021233 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.022217 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018382 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.015805 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9424 % Double Excitation Contribution (+/-): 0.0000 % / 1.0576 % ||T1||/||T2|| : 9.6723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.759748 | | 2 1 | 2 1 | 2 | | 0.527201 | | 2 1 | 4 1 | 4 | | -0.280028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032975 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026028 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.028931 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035868 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037181 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1505 % Double Excitation Contribution (+/-): 0.0000 % / 0.8495 % ||T1||/||T2|| : 10.8035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.400505 | | 2 1 | 3 1 | 3 | | 0.887227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019843 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.019786 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030826 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.020559 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.025996 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.030535 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029655 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.027801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018434 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1935930082 5.2679337259 2 0.2726417586 7.4189596445 3 0.3201864046 8.7127152751 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.750122540946930 @@ 3 2 -7.671073790540616 @@ 3 3 -7.623529144497159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6730 % Double Excitation Contribution : 4.3270 % ||T1||/||T2|| : 4.7022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.743755 | | 3 1 | 2 1 | 2 | | -0.580078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063119 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.044654 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.051243 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.065544 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059805 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048516 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.047927 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.047419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5928 % Double Excitation Contribution : 4.4072 % ||T1||/||T2|| : 4.6573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.623178 | | 3 1 | 2 1 | 2 | | 0.699085 | | 3 1 | 4 1 | 4 | | -0.265447 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057510 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.053202 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.060023 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059882 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047730 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.052060 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.050671 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.055063 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.055634 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.195543 Printed all double excitations greater than 0.041986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8931 % Double Excitation Contribution : 4.1069 % ||T1||/||T2|| : 4.8321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.948575 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060606 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.057798 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.051152 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.075586 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.084902 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.063795 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.050075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.040531 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1711540574 4.6573388163 2 0.2642237646 7.1898943773 3 0.3107429843 8.4557467364 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.772561491677400 @@ 3 2 -7.679491784475168 @@ 3 3 -7.632972564821043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4784 % Double Excitation Contribution (+/-): 0.0000 % / 0.5216 % ||T1||/||T2|| : 13.8107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.633330 | | 3 1 | 2 1 | 2 | | 0.633485 | | 3 1 | 3 1 | 3 | | 0.307614 | | 3 1 | 4 1 | 4 | | -0.270122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.018673 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015438 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.016036 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021233 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.022217 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018382 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.015805 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9424 % Double Excitation Contribution (+/-): 0.0000 % / 1.0576 % ||T1||/||T2|| : 9.6723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.759748 | | 3 1 | 2 1 | 2 | | 0.527201 | | 3 1 | 4 1 | 4 | | -0.280028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032975 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026028 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.028931 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035868 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037181 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1505 % Double Excitation Contribution (+/-): 0.0000 % / 0.8495 % ||T1||/||T2|| : 10.8035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.400505 | | 3 1 | 3 1 | 3 | | 0.887227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019843 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.019786 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030826 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.020559 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.025996 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.030535 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029655 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.027801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018434 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 36 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3169483027 8.6246020387 2 0.5764230318 15.6852685853 3 0.5991588532 16.3039417585 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.626767246453318 @@ 4 2 -7.367292517343526 @@ 4 3 -7.344556695878195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6220 % Double Excitation Contribution : 4.3780 % ||T1||/||T2|| : 4.6735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.966714 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.075552 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.056048 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.062345 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.083857 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.075709 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.063220 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.043808 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.043782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2011 % Double Excitation Contribution : 4.7989 % ||T1||/||T2|| : 4.4540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.793146 | | 4 1 | 3 1 | 3 | | 0.542251 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.044456 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.056652 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.050282 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.059654 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.056232 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.044685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195142 Printed all double excitations greater than 0.043813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7744 % Double Excitation Contribution : 4.2256 % ||T1||/||T2|| : 4.7608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.559576 | | 4 1 | 3 1 | 3 | | 0.798822 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.045282 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.043183 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.041996 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.045755 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | -0.055972 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.058817 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.047523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195729 Printed all double excitations greater than 0.041113 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3177915418 8.6475477436 2 0.5758667644 15.6701317798 3 0.5982437716 16.2790411200 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.625924007287227 @@ 4 2 -7.367848784725528 @@ 4 3 -7.345471777532413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1126 % Double Excitation Contribution (+/-): 0.0000 % / 0.8874 % ||T1||/||T2|| : 10.5684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983140 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.033659 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.026156 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.028600 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.036754 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.037787 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.030648 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.022076 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.021772 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.020381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2220 % Double Excitation Contribution (+/-): 0.0000 % / 0.7780 % ||T1||/||T2|| : 11.2932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.744566 | | 4 1 | 3 1 | 3 | | 0.636949 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.023995 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.020281 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.026353 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024595 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.020230 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.018772 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.018636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2051 % Double Excitation Contribution (+/-): 0.0000 % / 0.7949 % ||T1||/||T2|| : 11.1713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.647831 | | 4 1 | 3 1 | 3 | | 0.752327 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.022777 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.019362 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024965 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.023656 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019325 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.021815 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.018945 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.023087 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.023815 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.020888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.017832 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.9437155491250007 Iter. 1: Coupled cluster CCSD energy : -7.9486433177657032 Iter. 2: Coupled cluster CCSD energy : -7.9513512110612341 Iter. 3: Coupled cluster CCSD energy : -7.9514187428063554 Iter. 4: Coupled cluster CCSD energy : -7.9514523965586212 Iter. 5: Coupled cluster CCSD energy : -7.9514596649001952 Iter. 6: Coupled cluster CCSD energy : -7.9514592698426743 Iter. 7: Coupled cluster CCSD energy : -7.9514596726729030 Iter. 8: Coupled cluster CCSD energy : -7.9514607133856607 Iter. 9: Coupled cluster CCSD energy : -7.9514606463305144 Iter. 10: Coupled cluster CCSD energy : -7.9514606185866024 Iter. 11: Coupled cluster CCSD energy : -7.9514606145231719 CCSD energy converged to within 0.10D-07 is -7.951460614523 Final 2-norm of the CC vector function: 1.31367169D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9132223933 Total RSTAR energy: -7.9437155491 Total CCSD energy: -7.9514606145 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1473186937 4.0087455765 2 0.2351088295 6.3976366908 3 0.2535902528 6.9005418008 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.804141920787691 @@ 1 2 -7.716351785017199 @@ 1 3 -7.697870361723739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5180 % Double Excitation Contribution : 8.4820 % ||T1||/||T2|| : 3.2848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.792061 | | 1 1 | 3 1 | 3 | | -0.485446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076073 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116558 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.085248 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101377 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.068044 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069775 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.060185 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.063980 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.060781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.191330 Printed all double excitations greater than 0.058248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3718 % Double Excitation Contribution : 8.6282 % ||T1||/||T2|| : 3.2542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.879547 | | 1 1 | 6 1 | 6 | | -0.216478 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097375 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.063265 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.068355 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.102609 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.121573 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.092114 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061835 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.079383 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.064398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.191177 Printed all double excitations greater than 0.058748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3558 % Double Excitation Contribution : 7.6442 % ||T1||/||T2|| : 3.4759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.510639 | | 1 1 | 2 1 | 2 | | -0.245790 | | 1 1 | 3 1 | 3 | | 0.725280 | | 1 1 | 7 1 | 7 | | 0.198460 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.056530 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.071490 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.064952 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.077525 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.104200 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065828 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.062169 | | 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.058654 | | 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.057313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.192204 Printed all double excitations greater than 0.055296 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1346084789 3.6628830380 2 0.2212559590 6.0206809091 3 0.2497820007 6.7969139909 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.816852135597690 @@ 1 2 -7.730204655522594 @@ 1 3 -7.701678613783362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7983 % Double Excitation Contribution (+/-): 0.0000 % / 1.2017 % ||T1||/||T2|| : 9.0671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.781379 | | 1 1 | 3 1 | 3 | | -0.518693 | | 1 1 | 7 1 | 7 | | -0.201194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023138 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035177 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036777 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033754 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.027682 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.026671 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3135 % Double Excitation Contribution (+/-): 0.0000 % / 1.6865 % ||T1||/||T2|| : 7.6350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.855941 | | 1 1 | 4 1 | 4 | | 0.287110 | | 1 1 | 6 1 | 6 | | -0.229478 | | 1 1 | 7 1 | 7 | | -0.267618 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044570 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039860 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034724 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045964 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039266 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030055 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.036570 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.027116 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8982 % Double Excitation Contribution (+/-): 0.0000 % / 2.1018 % ||T1||/||T2|| : 6.8248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.590274 | | 1 1 | 3 1 | 3 | | 0.718183 | | 1 1 | 6 1 | 6 | | -0.230476 | | 1 1 | 7 1 | 7 | | 0.208884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062046 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034725 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.049182 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.031559 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.029555 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.035274 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.034331 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028995 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1847271365 5.0266810860 2 0.2661620724 7.2426384147 3 0.3114088969 8.4738671395 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.766733477997372 @@ 2 2 -7.685298542106469 @@ 2 3 -7.640051717639480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0003 % Double Excitation Contribution : 8.9997 % ||T1||/||T2|| : 3.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.713964 | | 2 1 | 2 1 | 2 | | -0.574327 | | 2 1 | 3 1 | 3 | | -0.198077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190788 Printed all double excitations greater than 0.059999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6367 % Double Excitation Contribution : 8.3633 % ||T1||/||T2|| : 3.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.626592 | | 2 1 | 2 1 | 2 | | 0.668367 | | 2 1 | 4 1 | 4 | | -0.261462 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060727 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066994 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082725 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066246 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058695 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066544 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066017 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.070259 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081439 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060565 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.057839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3323 % Double Excitation Contribution : 8.6677 % ||T1||/||T2|| : 3.2461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085745 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070055 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080859 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.099829 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125464 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093953 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.067307 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087164 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062079 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058882 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1658520807 4.5130646910 2 0.2588726983 7.0442844549 3 0.3030971354 8.2476926055 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.785608533785303 @@ 2 2 -7.692587916225012 @@ 2 3 -7.648363479079964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4596 % Double Excitation Contribution (+/-): 0.0000 % / 1.5404 % ||T1||/||T2|| : 7.9949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.637831 | | 2 1 | 2 1 | 2 | | 0.630298 | | 2 1 | 3 1 | 3 | | 0.299916 | | 2 1 | 4 1 | 4 | | -0.261854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9483 % Double Excitation Contribution (+/-): 0.0000 % / 2.0517 % ||T1||/||T2|| : 6.9094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.746727 | | 2 1 | 2 1 | 2 | | 0.537986 | | 2 1 | 4 1 | 4 | | -0.284837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037316 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036016 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040918 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050534 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039523 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029957 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035233 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029994 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9634 % Double Excitation Contribution (+/-): 0.0000 % / 2.0366 % ||T1||/||T2|| : 6.9355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.376696 | | 2 1 | 3 1 | 3 | | 0.890569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043991 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040713 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043149 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051195 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041895 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032119 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035571 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.028542 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1847271365 5.0266810860 2 0.2661620724 7.2426384147 3 0.3114088969 8.4738671395 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.766733477997370 @@ 3 2 -7.685298542106469 @@ 3 3 -7.640051717639464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0003 % Double Excitation Contribution : 8.9997 % ||T1||/||T2|| : 3.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.713964 | | 3 1 | 2 1 | 2 | | -0.574327 | | 3 1 | 3 1 | 3 | | -0.198077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190788 Printed all double excitations greater than 0.059999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6367 % Double Excitation Contribution : 8.3633 % ||T1||/||T2|| : 3.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.626592 | | 3 1 | 2 1 | 2 | | 0.668367 | | 3 1 | 4 1 | 4 | | -0.261462 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060727 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066994 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082725 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066246 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058695 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066544 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066017 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.070259 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081439 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060565 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.057839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3323 % Double Excitation Contribution : 8.6677 % ||T1||/||T2|| : 3.2461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085745 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070055 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080859 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.099829 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125464 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093953 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.067307 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087164 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062079 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058882 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1658520807 4.5130646910 2 0.2588726983 7.0442844549 3 0.3030971354 8.2476926055 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.785608533785303 @@ 3 2 -7.692587916225012 @@ 3 3 -7.648363479079951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4596 % Double Excitation Contribution (+/-): 0.0000 % / 1.5404 % ||T1||/||T2|| : 7.9949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.637831 | | 3 1 | 2 1 | 2 | | 0.630298 | | 3 1 | 3 1 | 3 | | 0.299916 | | 3 1 | 4 1 | 4 | | -0.261854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9483 % Double Excitation Contribution (+/-): 0.0000 % / 2.0517 % ||T1||/||T2|| : 6.9094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.746727 | | 3 1 | 2 1 | 2 | | 0.537986 | | 3 1 | 4 1 | 4 | | -0.284837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037316 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036016 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040918 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050534 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039523 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029957 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035233 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029994 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9634 % Double Excitation Contribution (+/-): 0.0000 % / 2.0366 % ||T1||/||T2|| : 6.9355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.376696 | | 3 1 | 3 1 | 3 | | 0.890569 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043991 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040713 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043149 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051195 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041895 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032119 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035571 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.028542 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3093409919 8.4175965838 2 0.5550773878 15.1044240666 3 0.5861038106 15.9486959764 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.642119622574342 @@ 4 2 -7.396383226690923 @@ 4 3 -7.365356803951594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3870 % Double Excitation Contribution : 8.6130 % ||T1||/||T2|| : 3.2573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944354 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092559 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.066135 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086154 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.100519 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.117964 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.091066 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074024 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.080398 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.074149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191193 Printed all double excitations greater than 0.058696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.1165 % Double Excitation Contribution : 32.8835 % ||T1||/||T2|| : 1.4286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.525176 | | 4 1 | 3 1 | 3 | | 0.603937 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136888 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.136888 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.194631 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.142296 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.124432 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.142296 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.124432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8873 Printed all single excitations greater than 0.163849 Printed all double excitations greater than 0.114688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3899 % Double Excitation Contribution : 15.6101 % ||T1||/||T2|| : 2.3251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.788240 | | 4 1 | 3 1 | 3 | | 0.467479 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079323 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.079323 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.083445 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.081677 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.081677 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.084573 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.089070 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.098925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.183728 Printed all double excitations greater than 0.079019 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3092189525 8.4142757224 2 0.5674305921 15.4405718537 3 0.5887817535 16.0215665100 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.642241661990739 @@ 4 2 -7.384030022439171 @@ 4 3 -7.362678861033919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8563 % Double Excitation Contribution (+/-): 0.0000 % / 2.1437 % ||T1||/||T2|| : 6.7564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.976556 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047189 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033732 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044098 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.050895 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060691 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046746 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038230 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041292 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030099 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197845 Printed all double excitations greater than 0.029282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9709 % Double Excitation Contribution (+/-): 0.0000 % / 2.0291 % ||T1||/||T2|| : 6.9486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.746073 | | 4 1 | 3 1 | 3 | | 0.624920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035553 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.033015 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.038190 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043200 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.032601 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029839 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | -0.029808 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.028759 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030092 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.035171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8407 % Double Excitation Contribution (+/-): 0.0000 % / 2.1593 % ||T1||/||T2|| : 6.7314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.634968 | | 4 1 | 3 1 | 3 | | 0.753989 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030817 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033803 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038335 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.029638 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035205 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032740 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.036918 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.045046 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.034994 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029389 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.9514606145231719 Iter. 1: Coupled cluster CC3 energy : -7.9514606224393081 CC3 energy converged to within 0.10D-07 is -7.951460622439 Final 2-norm of the CC vector function: 3.75873947D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9132223933 Total RSTAR energy: -7.9514606145 Total CC3 energy: -7.9514606224 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.253590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1473187036 4.0087458452 2 0.2351088256 6.3976365847 3 0.2535902585 6.9005419562 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.804141918829598 @@ 1 2 -7.716351796833190 @@ 1 3 -7.697870363930279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5180 % Double Excitation Contribution : 8.4820 % ||T1||/||T2|| : 3.2848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.792061 | | 1 1 | 3 1 | 3 | | -0.485446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076073 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116558 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.085248 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101377 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.068044 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069775 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.060185 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.063980 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.060781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.191330 Printed all double excitations greater than 0.058248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3718 % Double Excitation Contribution : 8.6282 % ||T1||/||T2|| : 3.2542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.879547 | | 1 1 | 6 1 | 6 | | -0.216478 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097375 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.063265 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.068355 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.102609 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.121573 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.092114 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061835 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.079383 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.064398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.191177 Printed all double excitations greater than 0.058748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3558 % Double Excitation Contribution : 7.6442 % ||T1||/||T2|| : 3.4759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.510639 | | 1 1 | 2 1 | 2 | | -0.245790 | | 1 1 | 3 1 | 3 | | 0.725280 | | 1 1 | 7 1 | 7 | | 0.198460 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.056530 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.071490 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.064952 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.077525 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.104200 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065828 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.062169 | | 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.058654 | | 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.057313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.192204 Printed all double excitations greater than 0.055296 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= 0.253590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147319 4.008746 2 0.235109 6.397637 3 0.253590 6.900542 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 -7.697870363930282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5180 % Double Excitation Contribution : 8.4820 % ||T1||/||T2|| : 3.2848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.792061 | | 1 1 | 3 1 | 3 | | -0.485446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076073 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116558 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.085248 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101377 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.068044 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069775 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.060185 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.063980 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.060781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.191330 Printed all double excitations greater than 0.058248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3718 % Double Excitation Contribution : 8.6282 % ||T1||/||T2|| : 3.2542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.879547 | | 1 1 | 6 1 | 6 | | -0.216478 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097375 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.063265 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.068355 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.102609 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.121573 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.092114 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061835 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.079383 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.064398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.191177 Printed all double excitations greater than 0.058748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3558 % Double Excitation Contribution : 7.6442 % ||T1||/||T2|| : 3.4759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.510639 | | 1 1 | 2 1 | 2 | | -0.245790 | | 1 1 | 3 1 | 3 | | 0.725280 | | 1 1 | 7 1 | 7 | | 0.198460 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.056530 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.071490 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.064952 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.077525 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.104200 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065828 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.062169 | | 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.058654 | | 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.057313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.192204 Printed all double excitations greater than 0.055296 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= 0.235109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147319 4.008746 2 0.235109 6.397637 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.716351796833488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5180 % Double Excitation Contribution : 8.4820 % ||T1||/||T2|| : 3.2848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.792061 | | 1 1 | 3 1 | 3 | | -0.485446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076073 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116558 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.085248 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101377 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.068044 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069775 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.060185 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.063980 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.060781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.191330 Printed all double excitations greater than 0.058248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3718 % Double Excitation Contribution : 8.6282 % ||T1||/||T2|| : 3.2542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.879547 | | 1 1 | 6 1 | 6 | | -0.216478 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097375 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.063265 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.068355 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.102609 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.121573 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.092114 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061835 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.079383 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.064398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.191177 Printed all double excitations greater than 0.058748 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147319 4.008746 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.804141918829573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5180 % Double Excitation Contribution : 8.4820 % ||T1||/||T2|| : 3.2848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.792061 | | 1 1 | 3 1 | 3 | | -0.485446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076073 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.116558 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.085248 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101377 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.068044 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069775 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.060185 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.063980 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.060781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.191330 Printed all double excitations greater than 0.058248 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.249782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1346084717 3.6628828407 2 0.2212559687 6.0206811729 3 0.2497820019 6.7969140214 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.816852150761623 @@ 1 2 -7.730204653743315 @@ 1 3 -7.701678620575510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7983 % Double Excitation Contribution (+/-): 0.0000 % / 1.2017 % ||T1||/||T2|| : 9.0671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.781379 | | 1 1 | 3 1 | 3 | | -0.518693 | | 1 1 | 7 1 | 7 | | -0.201194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023138 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035177 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036777 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033754 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.027682 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.026671 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3135 % Double Excitation Contribution (+/-): 0.0000 % / 1.6865 % ||T1||/||T2|| : 7.6350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.855941 | | 1 1 | 4 1 | 4 | | 0.287110 | | 1 1 | 6 1 | 6 | | -0.229478 | | 1 1 | 7 1 | 7 | | -0.267618 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044570 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039860 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034724 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045964 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039266 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030055 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.036570 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.027116 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8982 % Double Excitation Contribution (+/-): 0.0000 % / 2.1018 % ||T1||/||T2|| : 6.8248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.590274 | | 1 1 | 3 1 | 3 | | 0.718183 | | 1 1 | 6 1 | 6 | | -0.230476 | | 1 1 | 7 1 | 7 | | 0.208884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062046 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034725 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.049182 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.031559 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.029555 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.035274 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.034331 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028995 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= 0.249782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134608 3.662883 2 0.221256 6.020681 3 0.249782 6.796914 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 -7.701678620575607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7983 % Double Excitation Contribution (+/-): 0.0000 % / 1.2017 % ||T1||/||T2|| : 9.0671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.781379 | | 1 1 | 3 1 | 3 | | -0.518693 | | 1 1 | 7 1 | 7 | | -0.201194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023138 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035177 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036777 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033754 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.027682 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.026671 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3135 % Double Excitation Contribution (+/-): 0.0000 % / 1.6865 % ||T1||/||T2|| : 7.6350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.855941 | | 1 1 | 4 1 | 4 | | 0.287110 | | 1 1 | 6 1 | 6 | | -0.229478 | | 1 1 | 7 1 | 7 | | -0.267618 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044570 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039860 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034724 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045964 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039266 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030055 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.036570 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.027116 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8982 % Double Excitation Contribution (+/-): 0.0000 % / 2.1018 % ||T1||/||T2|| : 6.8248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.590274 | | 1 1 | 3 1 | 3 | | 0.718183 | | 1 1 | 6 1 | 6 | | -0.230476 | | 1 1 | 7 1 | 7 | | 0.208884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062046 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034725 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.049182 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.031559 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.029555 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.035274 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.034331 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028995 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= 0.221256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134608 3.662883 2 0.221256 6.020681 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 -7.730204653743343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7983 % Double Excitation Contribution (+/-): 0.0000 % / 1.2017 % ||T1||/||T2|| : 9.0671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.781379 | | 1 1 | 3 1 | 3 | | -0.518693 | | 1 1 | 7 1 | 7 | | -0.201194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023138 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035177 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036777 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033754 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.027682 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.026671 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3135 % Double Excitation Contribution (+/-): 0.0000 % / 1.6865 % ||T1||/||T2|| : 7.6350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.855941 | | 1 1 | 4 1 | 4 | | 0.287110 | | 1 1 | 6 1 | 6 | | -0.229478 | | 1 1 | 7 1 | 7 | | -0.267618 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044570 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039860 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034724 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045964 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039266 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030055 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.036570 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.027116 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025973 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134608 3.662883 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.816852150761624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7983 % Double Excitation Contribution (+/-): 0.0000 % / 1.2017 % ||T1||/||T2|| : 9.0671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.781379 | | 1 1 | 3 1 | 3 | | -0.518693 | | 1 1 | 7 1 | 7 | | -0.201194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023138 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035177 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036777 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033754 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.027682 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.026671 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021925 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.311409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1847271378 5.0266811199 2 0.2661620734 7.2426384422 3 0.3114088971 8.4738671447 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.766733484668244 @@ 2 2 -7.685298549010933 @@ 2 3 -7.640051725365749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0003 % Double Excitation Contribution : 8.9997 % ||T1||/||T2|| : 3.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.713964 | | 2 1 | 2 1 | 2 | | -0.574327 | | 2 1 | 3 1 | 3 | | -0.198077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190788 Printed all double excitations greater than 0.059999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6367 % Double Excitation Contribution : 8.3633 % ||T1||/||T2|| : 3.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.626592 | | 2 1 | 2 1 | 2 | | 0.668367 | | 2 1 | 4 1 | 4 | | -0.261462 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060727 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066994 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082725 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066246 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058695 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066544 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066017 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.070259 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081439 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060565 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.057839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3323 % Double Excitation Contribution : 8.6677 % ||T1||/||T2|| : 3.2461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085745 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070055 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080859 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.099829 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125464 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093953 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.067307 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087164 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062079 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058882 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= 0.311409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184727 5.026681 2 0.266162 7.242638 3 0.311409 8.473867 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 -7.640051725365749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0003 % Double Excitation Contribution : 8.9997 % ||T1||/||T2|| : 3.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.713964 | | 2 1 | 2 1 | 2 | | -0.574327 | | 2 1 | 3 1 | 3 | | -0.198077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190788 Printed all double excitations greater than 0.059999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6367 % Double Excitation Contribution : 8.3633 % ||T1||/||T2|| : 3.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.626592 | | 2 1 | 2 1 | 2 | | 0.668367 | | 2 1 | 4 1 | 4 | | -0.261462 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060727 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066994 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082725 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066246 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058695 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066544 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066017 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.070259 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081439 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060565 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.057839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3323 % Double Excitation Contribution : 8.6677 % ||T1||/||T2|| : 3.2461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085745 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070055 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080859 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.099829 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125464 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093953 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.067307 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087164 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062079 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058882 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= 0.266162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184727 5.026681 2 0.266162 7.242638 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.685298549010933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0003 % Double Excitation Contribution : 8.9997 % ||T1||/||T2|| : 3.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.713964 | | 2 1 | 2 1 | 2 | | -0.574327 | | 2 1 | 3 1 | 3 | | -0.198077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190788 Printed all double excitations greater than 0.059999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6367 % Double Excitation Contribution : 8.3633 % ||T1||/||T2|| : 3.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.626592 | | 2 1 | 2 1 | 2 | | 0.668367 | | 2 1 | 4 1 | 4 | | -0.261462 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060727 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066994 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082725 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066246 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058695 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066544 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066017 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.070259 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081439 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060565 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.057839 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184727 5.026681 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.766733484668243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0003 % Double Excitation Contribution : 8.9997 % ||T1||/||T2|| : 3.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.713964 | | 2 1 | 2 1 | 2 | | -0.574327 | | 2 1 | 3 1 | 3 | | -0.198077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190788 Printed all double excitations greater than 0.059999 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.303097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1658520830 4.5130647524 2 0.2588726999 7.0442844981 3 0.3030971384 8.2476926873 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.785608539443730 @@ 2 2 -7.692587922553725 @@ 2 3 -7.648363483989923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4596 % Double Excitation Contribution (+/-): 0.0000 % / 1.5404 % ||T1||/||T2|| : 7.9949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.637831 | | 2 1 | 2 1 | 2 | | 0.630298 | | 2 1 | 3 1 | 3 | | 0.299916 | | 2 1 | 4 1 | 4 | | -0.261854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9483 % Double Excitation Contribution (+/-): 0.0000 % / 2.0517 % ||T1||/||T2|| : 6.9094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.746727 | | 2 1 | 2 1 | 2 | | 0.537986 | | 2 1 | 4 1 | 4 | | -0.284837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037316 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036016 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040918 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050534 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039523 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029957 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035233 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029994 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9634 % Double Excitation Contribution (+/-): 0.0000 % / 2.0366 % ||T1||/||T2|| : 6.9355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.376696 | | 2 1 | 3 1 | 3 | | 0.890569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043991 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040713 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043149 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051195 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041895 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032119 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035571 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.028542 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= 0.303097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165852 4.513065 2 0.258873 7.044284 3 0.303097 8.247693 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 -7.648363483989923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4596 % Double Excitation Contribution (+/-): 0.0000 % / 1.5404 % ||T1||/||T2|| : 7.9949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.637831 | | 2 1 | 2 1 | 2 | | 0.630298 | | 2 1 | 3 1 | 3 | | 0.299916 | | 2 1 | 4 1 | 4 | | -0.261854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9483 % Double Excitation Contribution (+/-): 0.0000 % / 2.0517 % ||T1||/||T2|| : 6.9094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.746727 | | 2 1 | 2 1 | 2 | | 0.537986 | | 2 1 | 4 1 | 4 | | -0.284837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037316 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036016 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040918 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050534 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039523 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029957 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035233 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029994 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9634 % Double Excitation Contribution (+/-): 0.0000 % / 2.0366 % ||T1||/||T2|| : 6.9355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.376696 | | 2 1 | 3 1 | 3 | | 0.890569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043991 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040713 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043149 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051195 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041895 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032119 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035571 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.028542 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= 0.258873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165852 4.513065 2 0.258873 7.044284 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.692587922553725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4596 % Double Excitation Contribution (+/-): 0.0000 % / 1.5404 % ||T1||/||T2|| : 7.9949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.637831 | | 2 1 | 2 1 | 2 | | 0.630298 | | 2 1 | 3 1 | 3 | | 0.299916 | | 2 1 | 4 1 | 4 | | -0.261854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9483 % Double Excitation Contribution (+/-): 0.0000 % / 2.0517 % ||T1||/||T2|| : 6.9094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.746727 | | 2 1 | 2 1 | 2 | | 0.537986 | | 2 1 | 4 1 | 4 | | -0.284837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037316 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036016 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040918 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050534 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039523 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029957 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035233 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029994 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028648 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165852 4.513065 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.785608539443729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4596 % Double Excitation Contribution (+/-): 0.0000 % / 1.5404 % ||T1||/||T2|| : 7.9949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.637831 | | 2 1 | 2 1 | 2 | | 0.630298 | | 2 1 | 3 1 | 3 | | 0.299916 | | 2 1 | 4 1 | 4 | | -0.261854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024822 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.311409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1847271378 5.0266811199 2 0.2661620734 7.2426384422 3 0.3114088971 8.4738671447 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.766733484668243 @@ 3 2 -7.685298549010932 @@ 3 3 -7.640051725365733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0003 % Double Excitation Contribution : 8.9997 % ||T1||/||T2|| : 3.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.713964 | | 3 1 | 2 1 | 2 | | -0.574327 | | 3 1 | 3 1 | 3 | | -0.198077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190788 Printed all double excitations greater than 0.059999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6367 % Double Excitation Contribution : 8.3633 % ||T1||/||T2|| : 3.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.626592 | | 3 1 | 2 1 | 2 | | 0.668367 | | 3 1 | 4 1 | 4 | | -0.261462 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060727 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066994 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082725 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066246 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058695 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066544 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066017 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.070259 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081439 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060565 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.057839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3323 % Double Excitation Contribution : 8.6677 % ||T1||/||T2|| : 3.2461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085745 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070055 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080859 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.099829 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125464 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093953 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.067307 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087164 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062079 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058882 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= 0.311409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184727 5.026681 2 0.266162 7.242638 3 0.311409 8.473867 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 -7.640051725365733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0003 % Double Excitation Contribution : 8.9997 % ||T1||/||T2|| : 3.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.713964 | | 3 1 | 2 1 | 2 | | -0.574327 | | 3 1 | 3 1 | 3 | | -0.198077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190788 Printed all double excitations greater than 0.059999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6367 % Double Excitation Contribution : 8.3633 % ||T1||/||T2|| : 3.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.626592 | | 3 1 | 2 1 | 2 | | 0.668367 | | 3 1 | 4 1 | 4 | | -0.261462 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060727 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066994 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082725 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066246 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058695 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066544 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066017 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.070259 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081439 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060565 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.057839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3323 % Double Excitation Contribution : 8.6677 % ||T1||/||T2|| : 3.2461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085745 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.070055 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.080859 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.099829 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125464 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.093953 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.067307 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.087164 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062079 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058882 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= 0.266162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184727 5.026681 2 0.266162 7.242638 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.685298549010932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0003 % Double Excitation Contribution : 8.9997 % ||T1||/||T2|| : 3.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.713964 | | 3 1 | 2 1 | 2 | | -0.574327 | | 3 1 | 3 1 | 3 | | -0.198077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190788 Printed all double excitations greater than 0.059999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6367 % Double Excitation Contribution : 8.3633 % ||T1||/||T2|| : 3.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.626592 | | 3 1 | 2 1 | 2 | | 0.668367 | | 3 1 | 4 1 | 4 | | -0.261462 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060727 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066994 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082725 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066246 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058695 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066544 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066017 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.070259 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081439 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060565 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.057839 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184727 5.026681 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.766733484668243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0003 % Double Excitation Contribution : 8.9997 % ||T1||/||T2|| : 3.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.713964 | | 3 1 | 2 1 | 2 | | -0.574327 | | 3 1 | 3 1 | 3 | | -0.198077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073921 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068443 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078344 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090070 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.068189 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.060328 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063803 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.065526 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.069615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190788 Printed all double excitations greater than 0.059999 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.303097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1658520830 4.5130647524 2 0.2588726999 7.0442844981 3 0.3030971384 8.2476926873 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.785608539443728 @@ 3 2 -7.692587922553724 @@ 3 3 -7.648363483989908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4596 % Double Excitation Contribution (+/-): 0.0000 % / 1.5404 % ||T1||/||T2|| : 7.9949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.637831 | | 3 1 | 2 1 | 2 | | 0.630298 | | 3 1 | 3 1 | 3 | | 0.299916 | | 3 1 | 4 1 | 4 | | -0.261854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9483 % Double Excitation Contribution (+/-): 0.0000 % / 2.0517 % ||T1||/||T2|| : 6.9094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.746727 | | 3 1 | 2 1 | 2 | | 0.537986 | | 3 1 | 4 1 | 4 | | -0.284837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037316 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036016 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040918 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050534 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039523 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029957 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035233 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029994 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9634 % Double Excitation Contribution (+/-): 0.0000 % / 2.0366 % ||T1||/||T2|| : 6.9355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.376696 | | 3 1 | 3 1 | 3 | | 0.890569 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043991 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040713 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043149 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051195 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041895 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032119 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035571 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.028542 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= 0.303097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165852 4.513065 2 0.258873 7.044284 3 0.303097 8.247693 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 -7.648363483989908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4596 % Double Excitation Contribution (+/-): 0.0000 % / 1.5404 % ||T1||/||T2|| : 7.9949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.637831 | | 3 1 | 2 1 | 2 | | 0.630298 | | 3 1 | 3 1 | 3 | | 0.299916 | | 3 1 | 4 1 | 4 | | -0.261854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9483 % Double Excitation Contribution (+/-): 0.0000 % / 2.0517 % ||T1||/||T2|| : 6.9094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.746727 | | 3 1 | 2 1 | 2 | | 0.537986 | | 3 1 | 4 1 | 4 | | -0.284837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037316 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036016 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040918 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050534 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039523 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029957 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035233 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029994 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9634 % Double Excitation Contribution (+/-): 0.0000 % / 2.0366 % ||T1||/||T2|| : 6.9355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.376696 | | 3 1 | 3 1 | 3 | | 0.890569 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043991 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040713 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043149 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.051195 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041895 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032119 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035571 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.028542 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= 0.258873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165852 4.513065 2 0.258873 7.044284 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.692587922553724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4596 % Double Excitation Contribution (+/-): 0.0000 % / 1.5404 % ||T1||/||T2|| : 7.9949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.637831 | | 3 1 | 2 1 | 2 | | 0.630298 | | 3 1 | 3 1 | 3 | | 0.299916 | | 3 1 | 4 1 | 4 | | -0.261854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9483 % Double Excitation Contribution (+/-): 0.0000 % / 2.0517 % ||T1||/||T2|| : 6.9094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.746727 | | 3 1 | 2 1 | 2 | | 0.537986 | | 3 1 | 4 1 | 4 | | -0.284837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037316 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.036016 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040918 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050534 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039523 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029957 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035233 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029994 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028648 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165852 4.513065 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.785608539443729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4596 % Double Excitation Contribution (+/-): 0.0000 % / 1.5404 % ||T1||/||T2|| : 7.9949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.637831 | | 3 1 | 2 1 | 2 | | 0.630298 | | 3 1 | 3 1 | 3 | | 0.299916 | | 3 1 | 4 1 | 4 | | -0.261854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028223 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.026351 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030810 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036758 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028595 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025087 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027481 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024822 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.586104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3093409927 8.4175966054 2 0.5550773909 15.1044241512 3 0.5861038121 15.9486960171 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.642119629696691 @@ 4 2 -7.396383231495316 @@ 4 3 -7.365356810373060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3870 % Double Excitation Contribution : 8.6130 % ||T1||/||T2|| : 3.2573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944354 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092559 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.066135 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086154 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.100519 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.117964 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.091066 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074024 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.080398 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.074149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191193 Printed all double excitations greater than 0.058696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.1165 % Double Excitation Contribution : 32.8835 % ||T1||/||T2|| : 1.4286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.525176 | | 4 1 | 3 1 | 3 | | 0.603937 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136888 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.136888 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.194631 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.142296 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.124432 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.142296 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.124432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8873 Printed all single excitations greater than 0.163849 Printed all double excitations greater than 0.114688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3899 % Double Excitation Contribution : 15.6101 % ||T1||/||T2|| : 2.3251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.788240 | | 4 1 | 3 1 | 3 | | 0.467479 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079323 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.079323 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.083446 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.081677 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.081677 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.084573 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.089070 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.098925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.183728 Printed all double excitations greater than 0.079019 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= 0.586104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309341 8.417597 2 0.555077 15.104424 3 0.586104 15.948696 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 -7.365356810373060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3870 % Double Excitation Contribution : 8.6130 % ||T1||/||T2|| : 3.2573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944354 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092559 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.066135 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086154 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.100519 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.117964 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.091066 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074024 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.080398 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.074149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191193 Printed all double excitations greater than 0.058696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.1165 % Double Excitation Contribution : 32.8835 % ||T1||/||T2|| : 1.4286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.525176 | | 4 1 | 3 1 | 3 | | 0.603937 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136888 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.136888 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.194631 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.142296 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.124432 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.142296 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.124432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8873 Printed all single excitations greater than 0.163849 Printed all double excitations greater than 0.114688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3899 % Double Excitation Contribution : 15.6101 % ||T1||/||T2|| : 2.3251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.788240 | | 4 1 | 3 1 | 3 | | 0.467479 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079323 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.079323 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.083446 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.081677 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.081677 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.084573 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.089070 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.098925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.183728 Printed all double excitations greater than 0.079019 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= 0.555077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309341 8.417597 2 0.555077 15.104424 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.396383231495322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3870 % Double Excitation Contribution : 8.6130 % ||T1||/||T2|| : 3.2573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944354 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092559 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.066135 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086154 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.100519 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.117964 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.091066 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074024 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.080398 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.074149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191193 Printed all double excitations greater than 0.058696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.1165 % Double Excitation Contribution : 32.8835 % ||T1||/||T2|| : 1.4286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.525176 | | 4 1 | 3 1 | 3 | | 0.603937 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136888 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.136888 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.194631 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.142296 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.124432 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.142296 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.124432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8873 Printed all single excitations greater than 0.163849 Printed all double excitations greater than 0.114688 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309341 8.417597 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.642119629696690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3870 % Double Excitation Contribution : 8.6130 % ||T1||/||T2|| : 3.2573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944354 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092559 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.066135 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086154 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.100519 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.117964 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.091066 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074024 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.080398 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.074149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191193 Printed all double excitations greater than 0.058696 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.588782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3092189546 8.4142757773 2 0.5674305948 15.4405719271 3 0.5887817563 16.0215665873 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.642241667886356 @@ 4 2 -7.384030027657017 @@ 4 3 -7.362678866110946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8563 % Double Excitation Contribution (+/-): 0.0000 % / 2.1437 % ||T1||/||T2|| : 6.7564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.976556 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047189 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033732 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044098 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.050895 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060691 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046746 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038230 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041292 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030099 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197845 Printed all double excitations greater than 0.029282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9709 % Double Excitation Contribution (+/-): 0.0000 % / 2.0291 % ||T1||/||T2|| : 6.9486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.746073 | | 4 1 | 3 1 | 3 | | 0.624920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035553 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.033015 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.038190 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043200 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.032601 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029839 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | -0.029808 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.028759 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030092 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.035171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8407 % Double Excitation Contribution (+/-): 0.0000 % / 2.1593 % ||T1||/||T2|| : 6.7314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.634968 | | 4 1 | 3 1 | 3 | | 0.753989 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030817 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033803 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038335 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.029638 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035205 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032740 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.036918 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.045046 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.034994 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029389 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= 0.588782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309219 8.414276 2 0.567431 15.440572 3 0.588782 16.021567 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 -7.362678866110945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8563 % Double Excitation Contribution (+/-): 0.0000 % / 2.1437 % ||T1||/||T2|| : 6.7564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.976556 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047189 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033732 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044098 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.050895 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060691 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046746 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038230 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041292 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030099 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197845 Printed all double excitations greater than 0.029282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9709 % Double Excitation Contribution (+/-): 0.0000 % / 2.0291 % ||T1||/||T2|| : 6.9486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.746073 | | 4 1 | 3 1 | 3 | | 0.624920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035553 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.033015 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.038190 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043200 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.032601 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029839 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | -0.029808 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.028759 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030092 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.035171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8407 % Double Excitation Contribution (+/-): 0.0000 % / 2.1593 % ||T1||/||T2|| : 6.7314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.634968 | | 4 1 | 3 1 | 3 | | 0.753989 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030817 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033803 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038335 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.029638 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035205 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032740 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.036918 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.045046 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.034994 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029389 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= 0.567431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309219 8.414276 2 0.567431 15.440572 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 -7.384030027657017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8563 % Double Excitation Contribution (+/-): 0.0000 % / 2.1437 % ||T1||/||T2|| : 6.7564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.976556 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047189 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033732 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044098 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.050895 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060691 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046746 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038230 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041292 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030099 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197845 Printed all double excitations greater than 0.029282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9709 % Double Excitation Contribution (+/-): 0.0000 % / 2.0291 % ||T1||/||T2|| : 6.9486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.746073 | | 4 1 | 3 1 | 3 | | 0.624920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035553 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.033015 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.038190 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043200 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.032601 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029839 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | -0.029808 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.028759 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030092 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.035171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028489 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309219 8.414276 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.642241667886357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8563 % Double Excitation Contribution (+/-): 0.0000 % / 2.1437 % ||T1||/||T2|| : 6.7564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.976556 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047189 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033732 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044098 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.050895 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060691 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.046746 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038230 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041292 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030099 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197845 Printed all double excitations greater than 0.029282 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9132223933 Total MP2 energy: -7.9436582496 Total CC2 energy: -7.9437155491 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1563081 | 4.25336 | 34305.659 | 96.39 | | ^1A1 | 2 | 0.2426453 | 6.60271 | 53254.486 | 95.70 | | ^1A1 | 3 | 0.2595311 | 7.06220 | 56960.499 | 96.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1378199 | 3.75027 | 30247.979 | 99.51 | | ^3A1 | 2 | 0.2261778 | 6.15461 | 49640.283 | 99.26 | | ^3A1 | 3 | 0.2550697 | 6.94080 | 55981.320 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1935930 | 5.26793 | 42488.754 | 95.67 | | ^1B1 | 2 | 0.2726418 | 7.41896 | 59837.949 | 95.59 | | ^1B1 | 3 | 0.3201864 | 8.71272 | 70272.792 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1711541 | 4.65734 | 37563.973 | 99.48 | | ^3B1 | 2 | 0.2642238 | 7.18989 | 57990.413 | 98.94 | | ^3B1 | 3 | 0.3107430 | 8.45575 | 68200.201 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1935930 | 5.26793 | 42488.754 | 95.67 | | ^1B2 | 2 | 0.2726418 | 7.41896 | 59837.949 | 95.59 | | ^1B2 | 3 | 0.3201864 | 8.71272 | 70272.792 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1711541 | 4.65734 | 37563.973 | 99.48 | | ^3B2 | 2 | 0.2642238 | 7.18989 | 57990.413 | 98.94 | | ^3B2 | 3 | 0.3107430 | 8.45575 | 68200.201 | 99.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3169483 | 8.62460 | 69562.111 | 95.62 | | ^1A2 | 2 | 0.5764230 | 15.68527 | 126510.231 | 95.20 | | ^1A2 | 3 | 0.5991589 | 16.30394 | 131500.167 | 95.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3177915 | 8.64755 | 69747.181 | 99.11 | | ^3A2 | 2 | 0.5758668 | 15.67013 | 126388.145 | 99.22 | | ^3A2 | 3 | 0.5982438 | 16.27904 | 131299.330 | 99.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7874074631 2 ^1A1 -7.7010702539 3 ^1A1 -7.6841844157 1 ^3A1 -7.8058956151 2 ^3A1 -7.7175377779 3 ^3A1 -7.6886458845 1 ^1B1 -7.7501225409 2 ^1B1 -7.6710737905 3 ^1B1 -7.6235291445 1 ^3B1 -7.7725614917 2 ^3B1 -7.6794917845 3 ^3B1 -7.6329725648 1 ^1B2 -7.7501225409 2 ^1B2 -7.6710737905 3 ^1B2 -7.6235291445 1 ^3B2 -7.7725614917 2 ^3B2 -7.6794917845 3 ^3B2 -7.6329725648 1 ^1A2 -7.6267672465 2 ^1A2 -7.3672925173 3 ^1A2 -7.3445566959 1 ^3A2 -7.6259240073 2 ^3A2 -7.3678487847 3 ^3A2 -7.3454717775 Total SCF energy: -7.9132223933 Total RSTAR energy: -7.9437155491 Total CCSD energy: -7.9514606145 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1473187 | 4.00875 | 32332.716 | 91.52 | | ^1A1 | 2 | 0.2351088 | 6.39764 | 51600.423 | 91.37 | | ^1A1 | 3 | 0.2535903 | 6.90054 | 55656.627 | 92.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1346085 | 3.66288 | 29543.146 | 98.80 | | ^3A1 | 2 | 0.2212560 | 6.02068 | 48560.070 | 98.31 | | ^3A1 | 3 | 0.2497820 | 6.79691 | 54820.812 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1847271 | 5.02668 | 40542.920 | 91.00 | | ^1B1 | 2 | 0.2661621 | 7.24264 | 58415.822 | 91.64 | | ^1B1 | 3 | 0.3114089 | 8.47387 | 68346.352 | 91.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1658521 | 4.51306 | 36400.324 | 98.46 | | ^3B1 | 2 | 0.2588727 | 7.04428 | 56815.990 | 97.95 | | ^3B1 | 3 | 0.3030971 | 8.24769 | 66522.131 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1847271 | 5.02668 | 40542.920 | 91.00 | | ^1B2 | 2 | 0.2661621 | 7.24264 | 58415.822 | 91.64 | | ^1B2 | 3 | 0.3114089 | 8.47387 | 68346.352 | 91.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1658521 | 4.51306 | 36400.324 | 98.46 | | ^3B2 | 2 | 0.2588727 | 7.04428 | 56815.990 | 97.95 | | ^3B2 | 3 | 0.3030971 | 8.24769 | 66522.131 | 97.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3093410 | 8.41760 | 67892.500 | 91.39 | | ^1A2 | 2 | 0.5550774 | 15.10442 | 121825.404 | 67.12 | | ^1A2 | 3 | 0.5861038 | 15.94870 | 128634.917 | 84.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3092190 | 8.41428 | 67865.715 | 97.86 | | ^3A2 | 2 | 0.5674306 | 15.44057 | 124536.619 | 97.97 | | ^3A2 | 3 | 0.5887818 | 16.02157 | 129222.657 | 97.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8041419208 2 ^1A1 -7.7163517850 3 ^1A1 -7.6978703617 1 ^3A1 -7.8168521356 2 ^3A1 -7.7302046555 3 ^3A1 -7.7016786138 1 ^1B1 -7.7667334780 2 ^1B1 -7.6852985421 3 ^1B1 -7.6400517176 1 ^3B1 -7.7856085338 2 ^3B1 -7.6925879162 3 ^3B1 -7.6483634791 1 ^1B2 -7.7667334780 2 ^1B2 -7.6852985421 3 ^1B2 -7.6400517176 1 ^3B2 -7.7856085338 2 ^3B2 -7.6925879162 3 ^3B2 -7.6483634791 1 ^1A2 -7.6421196226 2 ^1A2 -7.3963832267 3 ^1A2 -7.3653568040 1 ^3A2 -7.6422416620 2 ^3A2 -7.3840300224 3 ^3A2 -7.3626788610 Total SCF energy: -7.9132223933 Total RSTAR energy: -7.9514606145 Total CC3 energy: -7.9514606224 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1473187 | 4.00875 | 32332.718 | 91.52 | | ^1A1 | 2 | 0.2351088 | 6.39764 | 51600.422 | 91.37 | | ^1A1 | 3 | 0.2535903 | 6.90054 | 55656.628 | 92.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1346085 | 3.66288 | 29543.144 | 98.80 | | ^3A1 | 2 | 0.2212560 | 6.02068 | 48560.072 | 98.31 | | ^3A1 | 3 | 0.2497820 | 6.79691 | 54820.812 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1847271 | 5.02668 | 40542.920 | 91.00 | | ^1B1 | 2 | 0.2661621 | 7.24264 | 58415.822 | 91.64 | | ^1B1 | 3 | 0.3114089 | 8.47387 | 68346.352 | 91.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1658521 | 4.51306 | 36400.324 | 98.46 | | ^3B1 | 2 | 0.2588727 | 7.04428 | 56815.990 | 97.95 | | ^3B1 | 3 | 0.3030971 | 8.24769 | 66522.132 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1847271 | 5.02668 | 40542.920 | 91.00 | | ^1B2 | 2 | 0.2661621 | 7.24264 | 58415.822 | 91.64 | | ^1B2 | 3 | 0.3114089 | 8.47387 | 68346.352 | 91.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1658521 | 4.51306 | 36400.324 | 98.46 | | ^3B2 | 2 | 0.2588727 | 7.04428 | 56815.990 | 97.95 | | ^3B2 | 3 | 0.3030971 | 8.24769 | 66522.132 | 97.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3093410 | 8.41760 | 67892.500 | 91.39 | | ^1A2 | 2 | 0.5550774 | 15.10442 | 121825.405 | 67.12 | | ^1A2 | 3 | 0.5861038 | 15.94870 | 128634.917 | 84.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3092190 | 8.41428 | 67865.715 | 97.86 | | ^3A2 | 2 | 0.5674306 | 15.44057 | 124536.619 | 97.97 | | ^3A2 | 3 | 0.5887818 | 16.02157 | 129222.658 | 97.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8041419188 2 ^1A1 -7.7163517968 3 ^1A1 -7.6978703639 1 ^3A1 -7.8168521508 2 ^3A1 -7.7302046537 3 ^3A1 -7.7016786206 1 ^1B1 -7.7667334847 2 ^1B1 -7.6852985490 3 ^1B1 -7.6400517254 1 ^3B1 -7.7856085394 2 ^3B1 -7.6925879226 3 ^3B1 -7.6483634840 1 ^1B2 -7.7667334847 2 ^1B2 -7.6852985490 3 ^1B2 -7.6400517254 1 ^3B2 -7.7856085394 2 ^3B2 -7.6925879226 3 ^3B2 -7.6483634840 1 ^1A2 -7.6421196297 2 ^1A2 -7.3963832315 3 ^1A2 -7.3653568104 1 ^3A2 -7.6422416679 2 ^3A2 -7.3840300277 3 ^3A2 -7.3626788661 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 804.643 213.316 Date and time (Linux) : Sat Jan 18 07:30:29 2020 Host name : nazare106 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 29 seconds Total wall time used in DALTON: 3 minutes 34 seconds Date and time (Linux) : Sat Jan 18 07:30:29 2020 Host name : nazare106