************************************************************************ *************** 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) : Wed Oct 9 14:41:57 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.200 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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 ---------------------------- 8 : 0.00000000 0.00000000 0.94302840 Isotope 1 6 : 0.00000000 0.00000000 -1.25697160 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2569715964 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9430284036 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.292480 0.000000 1.000000 0.000000 IC 9.292480 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 54385.80 MHz ( 1.814115 cm-1) @ Nuclear repulsion energy : 21.818181818182 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O fxyz 65 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 0.00239765 0.00609422 0.02032812 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.64 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.23 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: 6 2 2 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 -20.685368 -11.347762 -1.563026 -0.798391 -0.462576 -0.147776 Huckel EWMO eigenvalues for symmetry : 2 -0.710251 -0.312849 Huckel EWMO eigenvalues for symmetry : 3 -0.710251 -0.312849 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:41:57 2019 Host name : nazare078.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ 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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 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 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.506817840 2.24D+00 -1.13D+02 5 1 1 0 Virial theorem: -V/T = 2.005566 @ MULPOP C 0.44; O -0.44; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.760515382 4.78D-01 -2.54D-01 5 1 1 0 Virial theorem: -V/T = 2.001463 @ MULPOP C 0.07; O -0.07; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.772012779 1.66D-01 -1.15D-02 5 1 1 0 Virial theorem: -V/T = 2.001992 @ MULPOP C 0.14; O -0.14; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.773225924 1.04D-01 -1.21D-03 5 1 1 0 Virial theorem: -V/T = 2.004033 @ MULPOP C 0.08; O -0.08; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.773742799 1.23D-02 -5.17D-04 5 1 1 0 Virial theorem: -V/T = 2.003027 @ MULPOP C 0.10; O -0.10; ----------------------------------------------------------------------------- @ 6 -112.773761124 4.18D-03 -1.83D-05 5 1 1 0 Virial theorem: -V/T = 2.003060 @ MULPOP C 0.10; O -0.10; ----------------------------------------------------------------------------- @ 7 -112.773762442 6.35D-04 -1.32D-06 5 1 1 0 Virial theorem: -V/T = 2.003077 @ MULPOP C 0.10; O -0.10; ----------------------------------------------------------------------------- @ 8 -112.773762494 1.21D-04 -5.21D-08 5 1 1 0 Virial theorem: -V/T = 2.003078 @ MULPOP C 0.10; O -0.10; ----------------------------------------------------------------------------- @ 9 -112.773762496 1.05D-05 -1.57D-09 5 1 1 0 Virial theorem: -V/T = 2.003078 @ MULPOP C 0.10; O -0.10; ----------------------------------------------------------------------------- @ 10 -112.773762496 1.36D-06 -1.48D-11 5 1 1 0 Virial theorem: -V/T = 2.003078 @ MULPOP C 0.10; O -0.10; ----------------------------------------------------------------------------- @ 11 -112.773762496 3.31D-07 -1.42D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.773762495658 3.31D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.66648183 -11.37567165 -1.49689675 -0.80074973 -0.55758914 0.26147665 0.31708581 0.64757258 0.78282362 0.81651480 1.03655965 1.22854791 1.43992447 1.76786680 2.33230416 2.64208833 2.78146077 3.10250253 3.24512434 3.39179237 4.08732839 4.69657861 5.25809026 5.88137329 6.74143808 2 B1 -0.62387634 0.12456315 0.42304893 0.78784774 1.04248583 1.85853893 2.20175802 2.91044212 3.22881327 3.34135028 3.81722410 4.16547787 5.51795309 6.68256912 7.01028973 7.57053001 3 B2 -0.62387634 0.12456315 0.42304893 0.78784774 1.04248583 1.85853893 2.20175802 2.91044212 3.22881327 3.34135028 3.81722410 4.16547787 5.51795309 6.68256912 7.01028973 7.57053001 4 A2 0.81651480 1.76786680 3.10250253 3.24512434 5.88137329 6.74143808 E(LUMO) : 0.12456315 au (symmetry 2) - E(HOMO) : -0.55758914 au (symmetry 1) ------------------------------------------ gap : 0.68215229 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.391 0.080 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.773762495658 @ Nuclear repulsion: 21.818181818182 @ Electronic energy: -134.591944313839 @ Final gradient norm: 0.000000331008 Date and time (Linux) : Wed Oct 9 14:41:57 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0011 0.9977 -0.0280 -0.0110 0.0125 0.0885 -0.0033 2 C :s 0.0040 -0.0070 0.3665 0.5653 0.6367 0.1912 0.3693 3 C :s -0.0003 0.0044 -0.0007 0.0161 -0.0073 -0.4046 0.8050 4 C :s 0.0004 -0.0023 -0.0996 -0.1528 0.2066 3.6071 -2.5896 5 C :pz 0.0007 0.0087 0.3275 0.1785 -0.7152 0.1111 -0.1574 6 C :pz 0.0026 -0.0054 -0.0611 -0.0199 0.0760 0.3757 -0.3100 7 C :pz 0.0009 -0.0027 -0.1000 -0.0884 0.1394 1.7305 1.3609 8 C :dxx -0.0002 0.0004 -0.0060 -0.0012 0.0053 -0.0437 0.1066 9 C :dyy -0.0002 0.0004 -0.0060 -0.0012 0.0053 -0.0437 0.1066 10 C :dzz 0.0003 0.0017 0.0166 0.0109 -0.0127 -0.0467 0.0694 11 C :dxx -0.0001 0.0016 -0.0095 0.0041 0.0026 -0.3518 0.5935 12 C :dyy -0.0001 0.0016 -0.0095 0.0041 0.0026 -0.3518 0.5935 13 C :dzz 0.0007 0.0020 0.0131 0.0149 -0.0119 -0.1240 0.6917 14 C :fxxz -0.0001 0.0001 -0.0011 -0.0019 -0.0007 -0.0078 0.0244 15 C :fyyz -0.0001 0.0001 -0.0011 -0.0019 -0.0007 -0.0078 0.0244 16 C :fzzz -0.0000 0.0004 0.0044 0.0014 -0.0026 0.0164 0.0250 17 O :s 0.9949 -0.0005 -0.0147 -0.0059 0.0019 0.0013 0.0088 18 O :s -0.0171 0.0002 0.8017 -0.4776 -0.0394 -0.2764 -0.0652 19 O :s 0.0063 -0.0001 -0.0035 -0.0080 0.0024 0.1891 0.0675 20 O :s -0.0039 0.0001 -0.1025 -0.1154 0.0001 -3.1840 -1.3060 21 O :pz -0.0048 -0.0026 -0.2340 -0.7250 0.4183 -0.0262 0.1246 22 O :pz 0.0054 0.0041 0.0434 0.0585 -0.0375 0.1423 -0.0652 23 O :pz 0.0030 0.0010 0.0654 0.0717 -0.0072 0.7476 0.4126 24 O :dxx 0.0012 -0.0000 -0.0013 -0.0035 0.0017 0.0179 0.0057 25 O :dyy 0.0012 -0.0000 -0.0013 -0.0035 0.0017 0.0179 0.0057 26 O :dzz 0.0014 0.0001 0.0066 0.0057 -0.0040 0.0176 0.0050 27 O :dxx 0.0027 -0.0001 -0.0039 -0.0091 0.0061 0.1751 0.0487 28 O :dyy 0.0027 -0.0001 -0.0039 -0.0091 0.0061 0.1751 0.0487 29 O :dzz 0.0020 -0.0010 0.0070 0.0063 -0.0049 0.0771 0.0837 Orbital 8 9 10 11 12 13 14 1 C :s -0.2292 -0.0638 -0.0000 -0.1673 -0.5001 -0.0313 0.0000 2 C :s -0.9327 0.0630 -0.0000 -0.6118 -2.8599 -0.3264 0.0000 3 C :s -0.4988 0.2187 0.0000 -0.3985 1.6337 -0.2091 -0.0000 4 C :s 1.0972 -1.3474 -0.0000 -2.7070 -2.3356 -0.0937 0.0000 5 C :pz 0.0144 0.5338 -0.0000 -0.0009 0.0760 -1.5946 -0.0000 6 C :pz -1.3456 0.3893 0.0000 -0.9762 0.7621 0.5061 0.0000 7 C :pz 0.2465 -1.2677 0.0000 -2.0627 0.2306 -0.4040 0.0000 8 C :dxx -0.0421 0.0382 -0.0150 -0.0360 0.2055 -0.0501 0.0114 9 C :dyy -0.0421 0.0382 0.0150 -0.0360 0.2055 -0.0501 -0.0114 10 C :dzz -0.0728 -0.0093 0.0000 -0.0668 0.2468 0.0327 0.0000 11 C :dxx -0.3010 0.3970 0.4936 -0.1995 1.3717 0.2014 -0.1951 12 C :dyy -0.3010 0.3970 -0.4936 -0.1995 1.3717 0.2014 0.1951 13 C :dzz -0.5711 -0.4604 0.0000 -0.4851 1.5595 -1.2455 -0.0000 14 C :fxxz 0.0570 -0.0235 0.0091 0.0426 -0.0177 -0.0778 0.0609 15 C :fyyz 0.0570 -0.0235 -0.0091 0.0426 -0.0177 -0.0778 -0.0609 16 C :fzzz 0.0545 -0.0863 -0.0000 -0.0031 0.0123 -0.1109 0.0000 17 O :s -0.0285 0.0348 -0.0000 -0.1854 -0.0343 0.1748 0.0000 18 O :s 0.1328 -0.1535 -0.0000 -1.0020 -0.0779 0.8207 0.0000 19 O :s 0.3194 0.0170 0.0000 -1.1799 -0.0230 0.3286 0.0000 20 O :s 0.0768 1.2980 0.0000 10.1884 -1.4443 0.6435 -0.0000 21 O :pz 0.1818 0.6357 -0.0000 -0.0592 -0.2469 -0.3970 -0.0000 22 O :pz 0.5576 -0.3420 0.0000 0.0926 0.2837 -1.2725 0.0000 23 O :pz -2.1494 -0.1797 -0.0000 -2.3331 1.0941 0.4208 0.0000 24 O :dxx 0.0429 -0.0054 0.0042 -0.0952 0.0033 0.0218 -0.0056 25 O :dyy 0.0429 -0.0054 -0.0042 -0.0952 0.0033 0.0218 0.0056 26 O :dzz 0.0128 0.0108 0.0000 -0.1115 -0.0020 0.0197 -0.0000 27 O :dxx 0.2192 -0.0135 0.0415 -0.9202 0.0158 0.3096 0.4983 28 O :dyy 0.2192 -0.0135 -0.0415 -0.9202 0.0158 0.3096 -0.4983 29 O :dzz 0.2963 0.1328 -0.0000 -0.9348 -0.1519 0.2045 0.0000 30 O :fxxz -0.0383 0.0087 0.0008 -0.0088 -0.0204 0.0462 -0.0019 31 O :fyyz -0.0383 0.0087 -0.0008 -0.0088 -0.0204 0.0462 0.0019 32 O :fzzz -0.0494 0.0074 -0.0000 -0.0155 -0.0036 0.0623 -0.0000 Orbital 15 1 C :s 0.4061 2 C :s 1.7442 3 C :s 1.1236 4 C :s -0.1710 5 C :pz -1.7552 6 C :pz 5.5328 7 C :pz 1.1966 8 C :dxx 0.1577 9 C :dyy 0.1577 10 C :dzz 0.1952 11 C :dxx 0.3604 12 C :dyy 0.3604 13 C :dzz 1.4401 14 C :fxxz -0.1790 15 C :fyyz -0.1790 16 C :fzzz -0.1108 17 O :s 0.1458 18 O :s 0.7747 19 O :s -0.2475 20 O :s -5.3107 21 O :pz 0.9093 22 O :pz -0.2407 23 O :pz 2.4851 24 O :dxx -0.0322 25 O :dyy -0.0322 26 O :dzz -0.0220 27 O :dxx 0.0743 28 O :dyy 0.0743 29 O :dzz -0.9880 30 O :fxxz 0.0480 31 O :fyyz 0.0480 32 O :fzzz 0.1150 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4375 -0.7116 0.2495 0.2967 0.1296 4.5614 -0.6627 2 C :px 0.0328 0.1829 1.6486 -0.2216 -0.0936 -6.9139 1.9388 3 C :px 0.0621 -0.5733 -1.3773 -0.9345 0.4221 -0.5323 0.3932 4 C :dxz -0.0270 0.0146 0.0129 -0.0003 -0.0159 0.0176 -0.1673 5 C :dxz -0.0426 -0.0003 -0.0132 -0.3633 1.3732 0.0177 1.0923 6 C :fxxx -0.0002 -0.0162 -0.1102 0.0183 0.0095 0.4772 -0.0913 7 C :fxyy -0.0002 -0.0162 -0.1102 0.0183 0.0095 0.4772 -0.0913 8 C :fxzz -0.0084 -0.0135 -0.1148 -0.0246 0.0600 0.5246 -0.0840 9 O :px -0.7979 0.5308 -0.0638 -0.2689 -0.1260 0.1012 -0.1173 10 O :px 0.0045 -0.1060 0.0583 -1.2938 -0.5975 0.0472 0.1035 11 O :px 0.0072 0.3250 -0.0348 1.9787 -0.5883 -0.1241 -1.0138 12 O :dxz 0.0104 0.0066 -0.0112 0.0204 -0.0304 0.0020 -0.0022 13 O :dxz 0.0299 0.0039 -0.0398 -0.0755 0.0741 0.1630 1.3381 14 O :fxxx -0.0002 0.0086 -0.0059 0.0883 0.0390 -0.0008 -0.0131 15 O :fxyy -0.0002 0.0086 -0.0059 0.0883 0.0390 -0.0008 -0.0131 16 O :fxzz -0.0048 0.0084 0.0004 0.0981 0.0221 0.0038 -0.0332 Orbital 8 9 10 11 1 C :px 0.0000 -0.1150 -0.1446 -0.8727 2 C :px 0.0000 0.6084 0.4550 6.1520 3 C :px 0.0000 0.0698 0.4048 -0.5017 4 C :dxz -0.0000 0.8277 -0.5972 -0.1469 5 C :dxz 0.0000 -0.4677 0.8341 -0.1183 6 C :fxxx -0.2033 -0.0959 -0.1515 -0.8915 7 C :fxyy 0.6099 -0.0959 -0.1515 -0.8915 8 C :fxzz -0.0000 -0.0573 0.5500 -1.0470 9 O :px -0.0000 -2.6746 -1.9779 0.0030 10 O :px 0.0000 4.1336 2.7121 0.2371 11 O :px -0.0000 0.3330 -0.3438 0.0763 12 O :dxz 0.0000 -0.0337 -0.0107 0.0480 13 O :dxz -0.0000 0.2610 0.4122 -0.3243 14 O :fxxx -0.0087 -0.2985 -0.1900 -0.0128 15 O :fxyy 0.0260 -0.2985 -0.1900 -0.0128 16 O :fxzz -0.0000 -0.2409 -0.3250 -0.0310 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4375 -0.7116 0.2495 0.2967 0.1296 4.5614 -0.6627 2 C :py 0.0328 0.1829 1.6486 -0.2216 -0.0936 -6.9139 1.9388 3 C :py 0.0621 -0.5733 -1.3773 -0.9345 0.4221 -0.5323 0.3932 4 C :dyz -0.0270 0.0146 0.0129 -0.0003 -0.0159 0.0176 -0.1673 5 C :dyz -0.0426 -0.0003 -0.0132 -0.3633 1.3732 0.0177 1.0923 6 C :fxxy -0.0002 -0.0162 -0.1102 0.0183 0.0095 0.4772 -0.0913 7 C :fyyy -0.0002 -0.0162 -0.1102 0.0183 0.0095 0.4772 -0.0913 8 C :fyzz -0.0084 -0.0135 -0.1148 -0.0246 0.0600 0.5246 -0.0840 9 O :py -0.7979 0.5308 -0.0638 -0.2689 -0.1260 0.1012 -0.1173 10 O :py 0.0045 -0.1060 0.0583 -1.2938 -0.5975 0.0472 0.1035 11 O :py 0.0072 0.3250 -0.0348 1.9787 -0.5883 -0.1241 -1.0138 12 O :dyz 0.0104 0.0066 -0.0112 0.0204 -0.0304 0.0020 -0.0022 13 O :dyz 0.0299 0.0039 -0.0398 -0.0755 0.0741 0.1630 1.3381 14 O :fxxy -0.0002 0.0086 -0.0059 0.0883 0.0390 -0.0008 -0.0131 15 O :fyyy -0.0002 0.0086 -0.0059 0.0883 0.0390 -0.0008 -0.0131 16 O :fyzz -0.0048 0.0084 0.0004 0.0981 0.0221 0.0038 -0.0332 Orbital 8 9 10 11 1 C :py 0.0000 -0.1150 -0.1446 -0.8727 2 C :py 0.0000 0.6084 0.4550 6.1520 3 C :py 0.0000 0.0698 0.4048 -0.5017 4 C :dyz -0.0000 0.8277 -0.5972 -0.1469 5 C :dyz 0.0000 -0.4677 0.8341 -0.1183 6 C :fxxy 0.6099 -0.0959 -0.1515 -0.8915 7 C :fyyy -0.2033 -0.0959 -0.1515 -0.8915 8 C :fyzz -0.0000 -0.0573 0.5500 -1.0470 9 O :py -0.0000 -2.6746 -1.9779 0.0030 10 O :py 0.0000 4.1336 2.7121 0.2371 11 O :py -0.0000 0.3330 -0.3438 0.0763 12 O :dyz 0.0000 -0.0337 -0.0107 0.0480 13 O :dyz -0.0000 0.2610 0.4122 -0.3243 14 O :fxxy 0.0260 -0.2985 -0.1900 -0.0128 15 O :fyyy -0.0087 -0.2985 -0.1900 -0.0128 16 O :fyzz -0.0000 -0.2409 -0.3250 -0.0310 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0299 0.0227 0.4736 1.0753 0.1376 -0.0060 2 C :dxy 0.9871 -0.3902 -0.1320 -0.6126 0.0713 -0.1438 3 C :fxyz 0.0182 0.1218 0.9234 -0.4532 0.3910 -0.1678 4 O :dxy 0.0083 -0.0111 0.0117 0.0061 -0.2125 -1.1561 5 O :dxy 0.0830 0.9966 -0.4308 0.2247 -0.0615 0.6818 6 O :fxyz 0.0015 -0.0038 -0.0922 -0.0238 1.0303 -0.2326 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 14:41:57 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -113.1651656759643174 Iter. 1: Coupled cluster CC2 energy : -113.1644687948229375 Iter. 2: Coupled cluster CC2 energy : -113.1723111483143072 Iter. 3: Coupled cluster CC2 energy : -113.1752224884901068 Iter. 4: Coupled cluster CC2 energy : -113.1749809798179314 Iter. 5: Coupled cluster CC2 energy : -113.1749363570270503 Iter. 6: Coupled cluster CC2 energy : -113.1749496210479862 Iter. 7: Coupled cluster CC2 energy : -113.1749497584607695 Iter. 8: Coupled cluster CC2 energy : -113.1749492071241860 Iter. 9: Coupled cluster CC2 energy : -113.1749491914288086 Iter. 10: Coupled cluster CC2 energy : -113.1749491935066914 CC2 energy converged to within 0.10D-07 is -113.174949193507 Final 2-norm of the CC vector function: 8.35946984D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7737624957 Total MP2 energy: -113.1651656760 Total CC2 energy: -113.1749491935 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3711512739 10.0995399135 2 0.4787450873 13.0273165080 3 0.5357752921 14.5791873241 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.803797919630568 @@ 1 2 -112.696204106249027 @@ 1 3 -112.639173901385945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3340 % Double Excitation Contribution : 3.6660 % ||T1||/||T2|| : 5.1262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.672855 | | 3 3 | 1 1 | 151 | | 0.672855 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.070596 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.070596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.196300 Printed all double excitations greater than 0.038294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3595 % Double Excitation Contribution : 5.6405 % ||T1||/||T2|| : 4.0901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.528306 | | 2 2 | 1 1 | 136 | | 0.548217 | | 3 3 | 1 1 | 151 | | 0.548217 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.068440 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.112670 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.068440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194278 Printed all double excitations greater than 0.047499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3325 % Double Excitation Contribution : 4.6675 % ||T1||/||T2|| : 4.5194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.775119 | | 1 1 | 2 5 | 110 | | 0.296604 | | 2 2 | 1 1 | 136 | | -0.335661 | | 3 3 | 1 1 | 151 | | -0.335661 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.051044 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.051044 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.043896 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.072207 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.043896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043209 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3008127792 8.1855321109 2 0.3319865629 9.0338139165 3 0.4836393598 13.1604964381 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.874136414275739 @@ 1 2 -112.842962630573567 @@ 1 3 -112.691309833725327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0357 % Double Excitation Contribution (+/-): 0.4863 % / 0.4780 % ||T1||/||T2|| : 10.1343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.672856 | | 3 3 | 1 1 | 151 | | 0.672856 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.046878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8984 % Double Excitation Contribution (+/-): 0.2348 % / 0.8668 % ||T1||/||T2|| : 9.4750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.676750 | | 3 3 | 1 1 | 151 | | -0.676750 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.055168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7269 % Double Excitation Contribution (+/-): 0.3915 % / 0.8816 % ||T1||/||T2|| : 8.8060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.963371 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.023130 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.024014 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.028609 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023752 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024163 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.028609 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023752 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022567 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3098507482 8.4314677558 2 0.5046245875 13.7315335323 3 0.5903035295 16.0629761410 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.865098445350469 @@ 2 2 -112.670324606003817 @@ 2 3 -112.584645664032422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9271 % Double Excitation Contribution : 4.0729 % ||T1||/||T2|| : 4.8531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.935530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.080652 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.066126 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.047229 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.043683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4510 % Double Excitation Contribution : 7.5490 % ||T1||/||T2|| : 3.4995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.914359 | | 2 1 | 1 5 | 61 | | 0.200699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.092945 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.081487 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.088692 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.113374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.192303 Printed all double excitations greater than 0.054951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3360 % Double Excitation Contribution : 4.6640 % ||T1||/||T2|| : 4.5212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.957402 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.102971 | | 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.062661 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.083619 | | 4 1 3 1 | 6 8 1 5 | 108 116 | 12528 | 0.051394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043192 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2295278006 6.2457691690 2 0.4412456419 12.0069046920 3 0.5711808832 15.5426224656 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.945421392906653 @@ 2 2 -112.733703551631663 @@ 2 3 -112.603768310327709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2368 % Double Excitation Contribution (+/-): 0.2099 % / 0.5532 % ||T1||/||T2|| : 11.4031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.955907 | | 2 1 | 2 5 | 62 | | -0.256273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.017482 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.023323 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.020601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9897 % Double Excitation Contribution (+/-): 0.5804 % / 1.4299 % ||T1||/||T2|| : 6.9816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.950303 | | 2 1 | 2 4 | 47 | | -0.244145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042838 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.039948 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.046316 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.034861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5934 % Double Excitation Contribution (+/-): 0.4172 % / 0.9894 % ||T1||/||T2|| : 8.3722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.950215 | | 2 1 | 2 5 | 62 | | 0.233823 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.045002 | | 1 1 2 1 | 18 8 1 5 | 93 116 | (-) 12513 | -0.026465 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.034377 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.040247 | | 4 1 3 1 | 6 8 1 5 | 108 116 | (-) 12528 | -0.024949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023720 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3098507482 8.4314677558 2 0.5046245875 13.7315335323 3 0.5903035295 16.0629761410 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.865098445350469 @@ 3 2 -112.670324606003817 @@ 3 3 -112.584645664032422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9271 % Double Excitation Contribution : 4.0729 % ||T1||/||T2|| : 4.8531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.935530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.066126 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.080652 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.043683 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.047229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4510 % Double Excitation Contribution : 7.5490 % ||T1||/||T2|| : 3.4995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.914359 | | 3 1 | 1 5 | 61 | | 0.200699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.081487 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.092945 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.113374 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.088692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.192303 Printed all double excitations greater than 0.054951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3360 % Double Excitation Contribution : 4.6640 % ||T1||/||T2|| : 4.5212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.957402 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.083619 | | 3 1 1 1 | 3 18 1 5 | 3 126 | 13503 | 0.051394 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.102971 | | 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.062661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043192 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2295278006 6.2457691690 2 0.4412456419 12.0069046920 3 0.5711808832 15.5426224656 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.945421392906653 @@ 3 2 -112.733703551631663 @@ 3 3 -112.603768310327723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2368 % Double Excitation Contribution (+/-): 0.2099 % / 0.5532 % ||T1||/||T2|| : 11.4031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.955907 | | 3 1 | 2 5 | 62 | | -0.256273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.023323 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.017482 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.020601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9897 % Double Excitation Contribution (+/-): 0.5804 % / 1.4299 % ||T1||/||T2|| : 6.9816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.950303 | | 3 1 | 2 4 | 47 | | -0.244145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.046316 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042838 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.034861 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.039948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5934 % Double Excitation Contribution (+/-): 0.4172 % / 0.9894 % ||T1||/||T2|| : 8.3722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.950215 | | 3 1 | 2 5 | 62 | | 0.233823 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.040247 | | 3 1 1 1 | 3 18 1 5 | 3 126 | (-) 13503 | -0.024949 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.045002 | | 3 1 1 1 | 3 18 2 5 | 18 126 | (-) 13518 | -0.026465 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.034377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023720 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3593093112 9.7773037183 2 0.3711509378 10.0995307677 3 0.7078909434 19.2626924398 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.815639882267632 @@ 4 2 -112.803798255729518 @@ 4 3 -112.467058250099740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9227 % Double Excitation Contribution : 4.0773 % ||T1||/||T2|| : 4.8503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.669737 | | 3 2 | 1 1 | 31 | | 0.669745 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.062780 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.062779 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.062779 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.062780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195880 Printed all double excitations greater than 0.040385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2110 % Double Excitation Contribution : 4.7890 % ||T1||/||T2|| : 4.4588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.668926 | | 3 2 | 1 1 | 31 | | 0.668918 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.067117 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.067118 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.073246 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.073245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.195152 Printed all double excitations greater than 0.043767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7777 % Double Excitation Contribution : 6.2223 % ||T1||/||T2|| : 3.8822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.664296 | | 3 2 | 2 1 | 32 | | 0.664231 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.086928 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.086920 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.083142 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.083149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.193678 Printed all double excitations greater than 0.049889 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3319849290 9.0337694551 2 0.3579714393 9.7408983707 3 0.7050250647 19.1847079126 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.842964264499969 @@ 4 2 -112.816977754218797 @@ 4 3 -112.469924128829689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8983 % Double Excitation Contribution (+/-): 0.2348 % / 0.8669 % ||T1||/||T2|| : 9.4747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676758 | | 3 2 | 1 1 | 31 | | 0.676739 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.026050 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.026054 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.029120 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.029115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6329 % Double Excitation Contribution (+/-): 0.2668 % / 1.1002 % ||T1||/||T2|| : 8.4941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.679269 | | 3 2 | 1 1 | 31 | | 0.679285 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.028682 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.028685 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.034886 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.034881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0978 % Double Excitation Contribution (+/-): 0.4726 % / 1.4296 % ||T1||/||T2|| : 7.1812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.678262 | | 3 2 | 2 1 | 32 | | 0.678214 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.028434 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.041990 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.041986 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.040022 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.028437 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.040026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198089 Printed all double excitations greater than 0.027584 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.1749491935066914 Iter. 1: Coupled cluster CCSD energy : -113.1546643621429524 Iter. 2: Coupled cluster CCSD energy : -113.1640321419584154 Iter. 3: Coupled cluster CCSD energy : -113.1666139915240024 Iter. 4: Coupled cluster CCSD energy : -113.1667155728142689 Iter. 5: Coupled cluster CCSD energy : -113.1667476986041549 Iter. 6: Coupled cluster CCSD energy : -113.1667200829056128 Iter. 7: Coupled cluster CCSD energy : -113.1667117650833063 Iter. 8: Coupled cluster CCSD energy : -113.1667100770270622 Iter. 9: Coupled cluster CCSD energy : -113.1667092950893334 Iter. 10: Coupled cluster CCSD energy : -113.1667092995260617 CCSD energy converged to within 0.10D-07 is -113.166709299526 Final 2-norm of the CC vector function: 2.10022823D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7737624957 Total RSTAR energy: -113.1749491935 Total CCSD energy: -113.1667092995 +--------------------------------------------+ ! 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: 27462 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 0.3517106502 9.5705336338 2 0.4880863145 13.2815042308 3 0.5419986187 14.7485326550 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.814998649307071 @@ 1 2 -112.678622985052556 @@ 1 3 -112.624710680816207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1687 % Double Excitation Contribution : 5.8313 % ||T1||/||T2|| : 4.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.663361 | | 3 3 | 1 1 | 151 | | 0.663361 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.091600 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.053918 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.091600 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.053918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.194081 Printed all double excitations greater than 0.048296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2874 % Double Excitation Contribution : 6.7126 % ||T1||/||T2|| : 3.7279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.600835 | | 2 2 | 1 1 | 136 | | 0.505569 | | 3 3 | 1 1 | 151 | | 0.505569 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.052399 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.052399 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.070116 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.076888 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.070116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.193171 Printed all double excitations greater than 0.051817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4906 % Double Excitation Contribution : 6.5094 % ||T1||/||T2|| : 3.7898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.678481 | | 1 1 | 2 5 | 110 | | 0.360274 | | 2 2 | 1 1 | 136 | | -0.386092 | | 3 3 | 1 1 | 151 | | -0.386092 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.057270 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.061652 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.057270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.193381 Printed all double excitations greater than 0.051027 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.2855908502 7.7713223527 2 0.3184427335 8.6652675696 3 0.4854372082 13.2094183833 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.881118449287698 @@ 1 2 -112.848266566045183 @@ 1 3 -112.681272091282025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9412 % Double Excitation Contribution (+/-): 0.4703 % / 0.5885 % ||T1||/||T2|| : 9.6669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.671713 | | 3 3 | 1 1 | 151 | | 0.671713 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.046092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7156 % Double Excitation Contribution (+/-): 0.1742 % / 1.1102 % ||T1||/||T2|| : 8.7667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.675130 | | 3 3 | 1 1 | 151 | | -0.675130 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.062017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3282 % Double Excitation Contribution (+/-): 0.2915 % / 1.3804 % ||T1||/||T2|| : 7.6691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.963780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.027144 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.028497 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.026780 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.034792 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.031887 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.026780 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.034792 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.031887 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.027847 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.027847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025860 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.3077861635 8.3752875494 2 0.4999411207 13.6040899177 3 0.5851651333 15.9231532678 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.858923136029532 @@ 2 2 -112.666768178826203 @@ 2 3 -112.581544166251504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6415 % Double Excitation Contribution : 5.3585 % ||T1||/||T2|| : 4.2026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.932097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.087345 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.058609 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061635 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.070325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.194568 Printed all double excitations greater than 0.046297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1185 % Double Excitation Contribution : 13.8815 % ||T1||/||T2|| : 2.4908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.886871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.119919 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.231359 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.116156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.185600 Printed all double excitations greater than 0.074516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2466 % Double Excitation Contribution : 5.7534 % ||T1||/||T2|| : 4.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.956433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.049054 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.113853 | | 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.069922 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.070853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194161 Printed all double excitations greater than 0.047973 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.2267634985 6.1705486823 2 0.4423078128 12.0358078341 3 0.5650993635 15.3771358966 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.939945801031115 @@ 2 2 -112.724401486693665 @@ 2 3 -112.601609936041015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9953 % Double Excitation Contribution (+/-): 0.1729 % / 0.8318 % ||T1||/||T2|| : 9.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.952891 | | 2 1 | 2 5 | 62 | | -0.261975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.025060 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.029782 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020871 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.026415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8619 % Double Excitation Contribution (+/-): 0.3617 % / 1.7764 % ||T1||/||T2|| : 6.7654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.947161 | | 2 1 | 2 4 | 47 | | -0.244964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.041486 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.038343 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.054141 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.036524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4311 % Double Excitation Contribution (+/-): 0.2853 % / 1.2835 % ||T1||/||T2|| : 7.9209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.963390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026933 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.051782 | | 1 1 2 1 | 18 8 1 5 | 93 116 | (-) 12513 | -0.029294 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.036354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025051 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.3077861635 8.3752875494 2 0.4999411207 13.6040899177 3 0.5851651333 15.9231532678 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.858923136029546 @@ 3 2 -112.666768178826231 @@ 3 3 -112.581544166251490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6415 % Double Excitation Contribution : 5.3585 % ||T1||/||T2|| : 4.2026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.932097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.058609 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.087345 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.070325 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.194568 Printed all double excitations greater than 0.046297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1185 % Double Excitation Contribution : 13.8815 % ||T1||/||T2|| : 2.4908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.886871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.231359 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.119919 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.116156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.185600 Printed all double excitations greater than 0.074516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2466 % Double Excitation Contribution : 5.7534 % ||T1||/||T2|| : 4.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.956433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.049054 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.070853 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.113853 | | 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.069922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194161 Printed all double excitations greater than 0.047973 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.2267634985 6.1705486823 2 0.4423078128 12.0358078340 3 0.5650993635 15.3771358966 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.939945801031143 @@ 3 2 -112.724401486693694 @@ 3 3 -112.601609936040987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9953 % Double Excitation Contribution (+/-): 0.1729 % / 0.8318 % ||T1||/||T2|| : 9.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.952891 | | 3 1 | 2 5 | 62 | | -0.261975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.025060 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020871 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.029782 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.026415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8619 % Double Excitation Contribution (+/-): 0.3617 % / 1.7764 % ||T1||/||T2|| : 6.7654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.947161 | | 3 1 | 2 4 | 47 | | -0.244964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.038343 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.041486 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.054141 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.036524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4311 % Double Excitation Contribution (+/-): 0.2853 % / 1.2835 % ||T1||/||T2|| : 7.9209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.963390 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026933 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.036354 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.051782 | | 3 1 1 1 | 3 18 2 5 | 18 126 | (-) 13518 | -0.029294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025051 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.3463661462 9.4251022802 2 0.3517097530 9.5705092186 3 0.7022183140 19.1083323404 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.820343153374978 @@ 4 2 -112.814999546552656 @@ 4 3 -112.464490985568744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5901 % Double Excitation Contribution : 5.4099 % ||T1||/||T2|| : 4.1815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.663770 | | 3 2 | 1 1 | 31 | | 0.663770 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.075771 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.075771 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.075771 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.075771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.194515 Printed all double excitations greater than 0.046518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1889 % Double Excitation Contribution : 7.8111 % ||T1||/||T2|| : 3.4354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.656356 | | 3 2 | 1 1 | 31 | | 0.656356 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.081275 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.085406 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.085406 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.095872 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.095872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.192030 Printed all double excitations greater than 0.055897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5537 % Double Excitation Contribution : 8.4463 % ||T1||/||T2|| : 3.2923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.652528 | | 3 2 | 2 1 | 32 | | 0.652521 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.087784 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.087783 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.073960 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.073960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.191367 Printed all double excitations greater than 0.058125 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.3184442384 8.6653085208 2 0.3397442403 9.2449110560 3 0.6744560726 18.3528833230 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.848265061118411 @@ 4 2 -112.826965059221806 @@ 4 3 -112.492253226971172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7156 % Double Excitation Contribution (+/-): 0.1742 % / 1.1102 % ||T1||/||T2|| : 8.7668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.675126 | | 3 2 | 1 1 | 31 | | 0.675126 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.026864 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.026864 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.035156 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.035156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0344 % Double Excitation Contribution (+/-): 0.1900 % / 1.7757 % ||T1||/||T2|| : 7.0622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.675870 | | 3 2 | 1 1 | 31 | | 0.675870 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.042039 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.031303 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.031303 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.045287 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.045287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9216 % Double Excitation Contribution (+/-): 6.7889 % / 91.2895 % ||T1||/||T2|| : 0.1400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.094735 | | 3 2 | 1 1 | 31 | | 0.094735 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.227073 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.815494 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.236289 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.236289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9199 Printed all single excitations greater than 0.027724 Printed all double excitations greater than 0.198069 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.1667092995260617 Iter. 1: Coupled cluster CC3 energy : -113.1882006026308005 Iter. 2: Coupled cluster CC3 energy : -113.1865285681121094 Iter. 3: Coupled cluster CC3 energy : -113.1871908657186765 Iter. 4: Coupled cluster CC3 energy : -113.1874280884496073 Iter. 5: Coupled cluster CC3 energy : -113.1874132512282785 Iter. 6: Coupled cluster CC3 energy : -113.1874196756957645 Iter. 7: Coupled cluster CC3 energy : -113.1874215355328914 Iter. 8: Coupled cluster CC3 energy : -113.1874214605427369 Iter. 9: Coupled cluster CC3 energy : -113.1874214475065088 Iter. 10: Coupled cluster CC3 energy : -113.1874214494837787 CC3 energy converged to within 0.10D-07 is -113.187421449484 Final 2-norm of the CC vector function: 5.40126405D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7737624957 Total RSTAR energy: -113.1667092995 Total CC3 energy: -113.1874214495 +--------------------------------------------+ ! 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: 27462 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= 0.541999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3515032480 9.5648899322 2 0.4806677365 13.0796344544 3 0.5323557746 14.4861375182 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.835918201491680 @@ 1 2 -112.706753713013597 @@ 1 3 -112.655065674914184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6794 % Double Excitation Contribution : 7.3206 % ||T1||/||T2|| : 3.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.658561 | | 3 3 | 1 1 | 151 | | 0.658561 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.106122 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.063637 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.106122 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.063637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.192540 Printed all double excitations greater than 0.054113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7838 % Double Excitation Contribution : 9.2162 % ||T1||/||T2|| : 3.1385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.640985 | | 2 2 | 1 1 | 136 | | 0.470196 | | 3 3 | 1 1 | 151 | | 0.470196 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.064300 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.064300 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083822 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.097228 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.083822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.190561 Printed all double excitations greater than 0.060716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0374 % Double Excitation Contribution : 8.9626 % ||T1||/||T2|| : 3.1871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.665367 | | 1 1 | 2 5 | 110 | | 0.377127 | | 2 2 | 1 1 | 136 | | -0.376583 | | 3 3 | 1 1 | 151 | | -0.376583 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.072340 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.081470 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.072340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.190827 Printed all double excitations greater than 0.059875 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= 0.532356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351530 9.565631 2 0.480692 13.080302 3 0.532385 14.486931 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.655036503348242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6851 % Double Excitation Contribution : 7.3149 % ||T1||/||T2|| : 3.5596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.658581 | | 3 3 | 1 1 | 151 | | 0.658581 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.106067 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.063600 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.106067 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.063600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.192546 Printed all double excitations greater than 0.054092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7957 % Double Excitation Contribution : 9.2043 % ||T1||/||T2|| : 3.1408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.640442 | | 2 2 | 1 1 | 136 | | 0.470583 | | 3 3 | 1 1 | 151 | | 0.470583 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.064230 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.064230 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083777 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.097101 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.083777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.190574 Printed all double excitations greater than 0.060677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0510 % Double Excitation Contribution : 8.9490 % ||T1||/||T2|| : 3.1897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.665792 | | 1 1 | 2 5 | 110 | | 0.377070 | | 2 2 | 1 1 | 136 | | -0.376352 | | 3 3 | 1 1 | 151 | | -0.376352 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.072204 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.081245 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.072204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.190841 Printed all double excitations greater than 0.059830 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= 0.480692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351672 9.569495 2 0.480820 13.083768 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= 0.480820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351672 9.569491 2 0.480819 13.083764 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.706601956402665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7274 % Double Excitation Contribution : 7.2726 % ||T1||/||T2|| : 3.5707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.658728 | | 3 3 | 1 1 | 151 | | 0.658728 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.105606 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.063310 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.105606 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.063310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.192590 Printed all double excitations greater than 0.053936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8665 % Double Excitation Contribution : 9.1335 % ||T1||/||T2|| : 3.1542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.637482 | | 2 2 | 1 1 | 136 | | 0.472807 | | 3 3 | 1 1 | 151 | | 0.472807 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.063817 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.063817 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083536 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.096480 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.083536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.190648 Printed all double excitations greater than 0.060443 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352016 9.578847 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352016 9.578835 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.835405713632667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8217 % Double Excitation Contribution : 7.1783 % ||T1||/||T2|| : 3.5959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.659061 | | 3 3 | 1 1 | 151 | | 0.659061 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.104603 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.062701 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.104603 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.062701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.192688 Printed all double excitations greater than 0.053585 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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= 0.485437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2903578727 7.9010396319 2 0.3214447343 8.7469561669 3 0.4753446798 12.9347867142 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.897063576801756 @@ 1 2 -112.865976715200148 @@ 1 3 -112.712076769683236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6496 % Double Excitation Contribution (+/-): 0.6720 % / 0.6785 % ||T1||/||T2|| : 8.5470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.671428 | | 3 3 | 1 1 | 151 | | 0.671428 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.058687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198645 Printed all double excitations greater than 0.023242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3341 % Double Excitation Contribution (+/-): 0.1982 % / 1.4677 % ||T1||/||T2|| : 7.6829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.674368 | | 3 3 | 1 1 | 151 | | -0.674368 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.076753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8658 % Double Excitation Contribution (+/-): 0.3537 % / 1.7805 % ||T1||/||T2|| : 6.7717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.963023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029943 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.030267 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.030671 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.040344 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.037049 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.030671 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.040344 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.037049 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.034763 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.034763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029218 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= 0.475345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290336 7.900431 2 0.321453 8.747178 3 0.475386 12.935902 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.712035781991332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6496 % Double Excitation Contribution (+/-): 0.6720 % / 0.6784 % ||T1||/||T2|| : 8.5470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.671428 | | 3 3 | 1 1 | 151 | | 0.671428 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.058687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198645 Printed all double excitations greater than 0.023242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3358 % Double Excitation Contribution (+/-): 0.1981 % / 1.4662 % ||T1||/||T2|| : 7.6869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.674369 | | 3 3 | 1 1 | 151 | | -0.674369 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.076687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8658 % Double Excitation Contribution (+/-): 0.3537 % / 1.7805 % ||T1||/||T2|| : 6.7717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.963023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029943 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.030267 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.030671 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.040344 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.037049 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.030671 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.040344 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.037049 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.034763 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.034763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029218 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= 0.321453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290328 7.900218 2 0.321578 8.750589 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= 0.321578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290328 7.900225 2 0.321578 8.750593 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.865843063182652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6746 % Double Excitation Contribution (+/-): 0.6509 % / 0.6745 % ||T1||/||T2|| : 8.6284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.671489 | | 3 3 | 1 1 | 151 | | 0.671489 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.057353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3663 % Double Excitation Contribution (+/-): 0.1969 % / 1.4368 % ||T1||/||T2|| : 7.7594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.674456 | | 3 3 | 1 1 | 151 | | -0.674456 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.075379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025564 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290328 7.900218 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 -112.897093754952294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6789 % Double Excitation Contribution (+/-): 0.6473 % / 0.6737 % ||T1||/||T2|| : 8.6428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.671502 | | 3 3 | 1 1 | 151 | | 0.671502 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.057124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198675 Printed all double excitations greater than 0.022987 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.585165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3031701651 8.2496798439 2 0.4850178865 13.1980080569 3 0.5841431784 15.8953444605 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.884251284371885 @@ 2 2 -112.702403563031780 @@ 2 3 -112.603278271105822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0186 % Double Excitation Contribution : 6.9814 % ||T1||/||T2|| : 3.6502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.928390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.105069 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.073482 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066808 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.087061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7902 % Double Excitation Contribution : 25.2098 % ||T1||/||T2|| : 1.7224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.827136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.103645 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.170215 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.323338 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.175813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.172963 Printed all double excitations greater than 0.100419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0295 % Double Excitation Contribution : 7.9705 % ||T1||/||T2|| : 3.3980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.945205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061197 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.134705 | | 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.075055 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.085715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.191864 Printed all double excitations greater than 0.056464 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= 0.584143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303175 8.249803 2 0.485026 13.198216 3 0.584143 15.895350 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 -112.603278073062171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0187 % Double Excitation Contribution : 6.9813 % ||T1||/||T2|| : 3.6502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.928388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.105070 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.073483 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066807 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.087057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7900 % Double Excitation Contribution : 25.2100 % ||T1||/||T2|| : 1.7224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.827132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.103642 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.170216 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.323340 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.175813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.172962 Printed all double excitations greater than 0.100419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0295 % Double Excitation Contribution : 7.9705 % ||T1||/||T2|| : 3.3980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.945205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061197 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.134705 | | 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.075055 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.085715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.191864 Printed all double excitations greater than 0.056464 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= 0.485026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303640 8.262474 2 0.485796 13.219186 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= 0.485796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303637 8.262389 2 0.485791 13.219046 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.701630420599287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0827 % Double Excitation Contribution : 6.9173 % ||T1||/||T2|| : 3.6683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.928466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.104277 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.072712 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066655 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.086639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.192959 Printed all double excitations greater than 0.052602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.3248 % Double Excitation Contribution : 24.6752 % ||T1||/||T2|| : 1.7472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.830021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.100933 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.167858 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.320024 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.174043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.173580 Printed all double excitations greater than 0.099348 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304405 8.283271 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304402 8.283198 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.883019517068860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1861 % Double Excitation Contribution : 6.8139 % ||T1||/||T2|| : 3.6981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.928606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.103006 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071514 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066396 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.085948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.193066 Printed all double excitations greater than 0.052207 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.565099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2231612293 6.0725259520 2 0.4385320487 11.9330640664 3 0.5459282143 14.8554623896 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.964260220157968 @@ 2 2 -112.748889400752191 @@ 2 3 -112.641493235213872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6758 % Double Excitation Contribution (+/-): 0.2260 % / 1.0982 % ||T1||/||T2|| : 8.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.953842 | | 2 1 | 2 5 | 62 | | -0.252689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030574 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038976 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.035339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0368 % Double Excitation Contribution (+/-): 0.6759 % / 3.2873 % ||T1||/||T2|| : 4.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.937081 | | 2 1 | 2 4 | 47 | | -0.243276 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.059439 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.041559 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.057171 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.042067 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.085064 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.064110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2031 % Double Excitation Contribution (+/-): 13.0091 % / 68.7879 % ||T1||/||T2|| : 0.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.194093 | | 1 2 | 5 1 | 80 | | -0.089576 | | 2 1 | 1 4 | 46 | | -0.192280 | | 2 1 | 1 5 | 61 | | -0.173423 | | 2 1 | 2 5 | 62 | | -0.206649 | | 4 3 | 1 1 | 103 | | -0.089576 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.326613 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.447125 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.595856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9084 Printed all single excitations greater than 0.085330 Printed all double excitations greater than 0.180883 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= 0.545928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223256 6.075104 2 0.438579 11.934341 3 0.546379 14.867719 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= 0.546379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223254 6.075058 2 0.438582 11.934416 3 0.546369 14.867467 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.641052089340221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6777 % Double Excitation Contribution (+/-): 0.2256 % / 1.0967 % ||T1||/||T2|| : 8.6385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.953837 | | 2 1 | 2 5 | 62 | | -0.252756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030537 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038946 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.035282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.022999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0603 % Double Excitation Contribution (+/-): 0.6708 % / 3.2689 % ||T1||/||T2|| : 4.9379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.937224 | | 2 1 | 2 4 | 47 | | -0.243291 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.059190 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.041321 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.056899 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.041834 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.084780 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.063878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196021 Printed all double excitations greater than 0.039698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4402 % Double Excitation Contribution (+/-): 12.9669 % / 68.5928 % ||T1||/||T2|| : 0.4755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.198837 | | 1 2 | 5 1 | 80 | | -0.089597 | | 2 1 | 1 4 | 46 | | -0.191193 | | 2 1 | 1 5 | 61 | | -0.173464 | | 2 1 | 2 5 | 62 | | -0.208785 | | 4 3 | 1 1 | 103 | | -0.089597 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.326064 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.446522 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.594880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9085 Printed all single excitations greater than 0.085884 Printed all double excitations greater than 0.180621 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= 0.438582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223764 6.088930 2 0.438844 11.941561 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= 0.438844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223763 6.088906 2 0.438846 11.941602 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.748575643786594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6893 % Double Excitation Contribution (+/-): 0.2238 % / 1.0868 % ||T1||/||T2|| : 8.6774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.953809 | | 2 1 | 2 5 | 62 | | -0.253144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030303 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038662 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.034968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1833 % Double Excitation Contribution (+/-): 0.6460 % / 3.1707 % ||T1||/||T2|| : 5.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.937998 | | 2 1 | 2 4 | 47 | | -0.243244 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.057937 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.040156 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.055546 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.040715 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.083065 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.062689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196146 Printed all double excitations greater than 0.039073 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224654 6.113156 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224652 6.113090 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.962769505013668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7098 % Double Excitation Contribution (+/-): 0.2207 % / 1.0695 % ||T1||/||T2|| : 8.7470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.953761 | | 2 1 | 2 5 | 62 | | -0.253802 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029900 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038201 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.034388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022717 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.585165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3031701651 8.2496798439 2 0.4850178865 13.1980080569 3 0.5841431784 15.8953444605 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.884251284371899 @@ 3 2 -112.702403563031780 @@ 3 3 -112.603278271105822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0186 % Double Excitation Contribution : 6.9814 % ||T1||/||T2|| : 3.6502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.928390 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.073482 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.105069 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.087061 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7902 % Double Excitation Contribution : 25.2098 % ||T1||/||T2|| : 1.7224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.827136 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.103645 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.323338 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.170215 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.175813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.172963 Printed all double excitations greater than 0.100419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0295 % Double Excitation Contribution : 7.9705 % ||T1||/||T2|| : 3.3980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.945205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061197 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.085715 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.134705 | | 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.075055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.191864 Printed all double excitations greater than 0.056464 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= 0.584143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303175 8.249803 2 0.485026 13.198216 3 0.584143 15.895350 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 -112.603278073062171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0187 % Double Excitation Contribution : 6.9813 % ||T1||/||T2|| : 3.6502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.928388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.073483 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.105070 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.087057 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7900 % Double Excitation Contribution : 25.2100 % ||T1||/||T2|| : 1.7224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.827132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.103642 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.323340 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.170216 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.175813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.172962 Printed all double excitations greater than 0.100419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0295 % Double Excitation Contribution : 7.9705 % ||T1||/||T2|| : 3.3980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.945205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061197 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.085715 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.134705 | | 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.075055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.191864 Printed all double excitations greater than 0.056464 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= 0.485026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303640 8.262474 2 0.485796 13.219186 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= 0.485796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303637 8.262389 2 0.485791 13.219046 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.701630420599287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0827 % Double Excitation Contribution : 6.9173 % ||T1||/||T2|| : 3.6683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.928466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.072712 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.104277 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.086639 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.192959 Printed all double excitations greater than 0.052602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.3248 % Double Excitation Contribution : 24.6752 % ||T1||/||T2|| : 1.7472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.830021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.100933 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.320024 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.167858 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.174043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.173580 Printed all double excitations greater than 0.099348 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304405 8.283271 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304402 8.283198 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.883019517068860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1861 % Double Excitation Contribution : 6.8139 % ||T1||/||T2|| : 3.6981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.928606 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071514 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.103006 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.085948 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.193066 Printed all double excitations greater than 0.052207 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.565099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2231612293 6.0725259520 2 0.4385320487 11.9330640664 3 0.5459282143 14.8554623896 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.964260220157968 @@ 3 2 -112.748889400752191 @@ 3 3 -112.641493235213872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6758 % Double Excitation Contribution (+/-): 0.2260 % / 1.0982 % ||T1||/||T2|| : 8.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.953842 | | 3 1 | 2 5 | 62 | | -0.252689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030574 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038976 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.035339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0368 % Double Excitation Contribution (+/-): 0.6759 % / 3.2873 % ||T1||/||T2|| : 4.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.937081 | | 3 1 | 2 4 | 47 | | -0.243276 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.057171 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.059439 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.085064 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.042067 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.064110 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.041559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2031 % Double Excitation Contribution (+/-): 13.0091 % / 68.7879 % ||T1||/||T2|| : 0.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.194093 | | 1 3 | 5 1 | 86 | | 0.089576 | | 3 1 | 1 4 | 46 | | -0.192280 | | 3 1 | 1 5 | 61 | | -0.173423 | | 3 1 | 2 5 | 62 | | -0.206649 | | 4 2 | 1 1 | 76 | | -0.089576 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.447125 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.326613 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.595856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9084 Printed all single excitations greater than 0.085330 Printed all double excitations greater than 0.180883 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= 0.545928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223256 6.075104 2 0.438579 11.934341 3 0.546379 14.867719 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= 0.546379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223254 6.075058 2 0.438582 11.934416 3 0.546369 14.867467 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.641052089340235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6777 % Double Excitation Contribution (+/-): 0.2256 % / 1.0967 % ||T1||/||T2|| : 8.6385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.953837 | | 3 1 | 2 5 | 62 | | -0.252756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030537 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038946 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.035282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.022999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0603 % Double Excitation Contribution (+/-): 0.6708 % / 3.2689 % ||T1||/||T2|| : 4.9379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.937224 | | 3 1 | 2 4 | 47 | | -0.243291 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.056899 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.059190 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.084780 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.041834 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.063878 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.041321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196021 Printed all double excitations greater than 0.039698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4402 % Double Excitation Contribution (+/-): 12.9669 % / 68.5928 % ||T1||/||T2|| : 0.4755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.198837 | | 1 3 | 5 1 | 86 | | 0.089597 | | 3 1 | 1 4 | 46 | | -0.191193 | | 3 1 | 1 5 | 61 | | -0.173464 | | 3 1 | 2 5 | 62 | | -0.208785 | | 4 2 | 1 1 | 76 | | -0.089597 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.446522 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.326064 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.594880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9085 Printed all single excitations greater than 0.085884 Printed all double excitations greater than 0.180621 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= 0.438582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223764 6.088930 2 0.438844 11.941561 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= 0.438844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223763 6.088906 2 0.438846 11.941602 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.748575643786609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6893 % Double Excitation Contribution (+/-): 0.2238 % / 1.0868 % ||T1||/||T2|| : 8.6774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.953809 | | 3 1 | 2 5 | 62 | | -0.253144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030303 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038662 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.034968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1833 % Double Excitation Contribution (+/-): 0.6460 % / 3.1707 % ||T1||/||T2|| : 5.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.937998 | | 3 1 | 2 4 | 47 | | -0.243244 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.055546 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.057937 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.083065 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.040715 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.062689 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.040156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196146 Printed all double excitations greater than 0.039073 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224654 6.113156 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224652 6.113090 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.962769505013682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7098 % Double Excitation Contribution (+/-): 0.2207 % / 1.0695 % ||T1||/||T2|| : 8.7470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.953761 | | 3 1 | 2 5 | 62 | | -0.253802 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029900 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038201 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.034388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022717 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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= 0.702218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3463965007 9.4259282682 2 0.3510221346 9.5517981711 3 0.6142592305 16.7148439257 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.841024948831645 @@ 4 2 -112.836399314874285 @@ 4 3 -112.573162218980826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6923 % Double Excitation Contribution : 7.3077 % ||T1||/||T2|| : 3.5615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.657427 | | 3 2 | 1 1 | 31 | | 0.657427 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.094202 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.094202 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.094202 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.094202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.192554 Printed all double excitations greater than 0.054065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8165 % Double Excitation Contribution : 10.1835 % ||T1||/||T2|| : 2.9698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.648320 | | 3 2 | 1 1 | 31 | | 0.648320 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.102914 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.099870 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.099870 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.112255 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.112255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.189543 Printed all double excitations greater than 0.063823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6107 % Double Excitation Contribution : 97.3893 % ||T1||/||T2|| : 0.1637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.061573 | | 3 2 | 1 1 | 31 | | 0.061573 | | 4 1 | 1 4 | 19 | | -0.038056 | | 4 1 | 1 5 | 25 | | 0.125665 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.229362 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.229362 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.846421 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.214617 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.214617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.032315 Printed all double excitations greater than 0.197372 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= 0.614259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346580 9.430932 2 0.351293 9.559164 3 0.617219 16.795392 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= 0.617219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346573 9.430738 2 0.351284 9.558921 3 0.617123 16.792766 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.570298644989322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7872 % Double Excitation Contribution : 7.2128 % ||T1||/||T2|| : 3.5867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.657757 | | 3 2 | 1 1 | 31 | | 0.657757 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.093265 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.093265 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.093265 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.093265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.192652 Printed all double excitations greater than 0.053713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9393 % Double Excitation Contribution : 10.0607 % ||T1||/||T2|| : 2.9899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.648759 | | 3 2 | 1 1 | 31 | | 0.648759 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.101874 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.099099 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.099099 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.111361 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.111361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.189673 Printed all double excitations greater than 0.063437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6273 % Double Excitation Contribution : 97.3727 % ||T1||/||T2|| : 0.1643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.060800 | | 3 2 | 1 1 | 31 | | 0.060800 | | 4 1 | 1 4 | 19 | | -0.038264 | | 4 1 | 1 5 | 25 | | 0.127101 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.228168 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.228168 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.846429 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.215438 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.215438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.032418 Printed all double excitations greater than 0.197355 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= 0.351284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347102 9.445132 2 0.352016 9.578845 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= 0.352016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347101 9.445095 2 0.352014 9.578795 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.835407184203788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0306 % Double Excitation Contribution : 6.9694 % ||T1||/||T2|| : 3.6535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.658621 | | 3 2 | 1 1 | 31 | | 0.658621 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.090864 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.090864 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.090864 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.090864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.192905 Printed all double excitations greater than 0.052799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2459 % Double Excitation Contribution : 9.7541 % ||T1||/||T2|| : 3.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.649853 | | 3 2 | 1 1 | 31 | | 0.649853 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.099205 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.097185 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.097185 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.109123 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.109123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.189996 Printed all double excitations greater than 0.062463 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347110 9.445346 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.840311359916910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0306 % Double Excitation Contribution : 6.9694 % ||T1||/||T2|| : 3.6535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.658621 | | 3 2 | 1 1 | 31 | | 0.658621 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.090864 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.090864 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.090864 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.090864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.192905 Printed all double excitations greater than 0.052799 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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= 0.674456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3213026985 8.7430911754 2 0.3395136017 9.2386350615 3 0.5718256751 15.5601681460 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.866118751027969 @@ 4 2 -112.847907847741780 @@ 4 3 -112.615595774392759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2886 % Double Excitation Contribution (+/-): 0.1997 % / 1.5117 % ||T1||/||T2|| : 7.5784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674217 | | 3 2 | 1 1 | 31 | | 0.674217 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.034077 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.034077 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.044616 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.044616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3658 % Double Excitation Contribution (+/-): 0.2270 % / 2.4072 % ||T1||/||T2|| : 6.0796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.674059 | | 3 2 | 1 1 | 31 | | 0.674059 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.055039 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.037342 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.037342 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.054594 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.054594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197348 Printed all double excitations greater than 0.032461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1932 % Double Excitation Contribution (+/-): 7.9443 % / 88.8626 % ||T1||/||T2|| : 0.1816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.120235 | | 3 2 | 1 1 | 31 | | 0.120235 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.232173 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.247916 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.232173 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.786228 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.218877 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.218877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.035739 Printed all double excitations greater than 0.196781 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= 0.571826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321374 8.745036 2 0.339780 9.245872 3 0.575423 15.658045 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= 0.575423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321380 8.745208 2 0.339783 9.245961 3 0.575302 15.654751 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= 0.575302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321380 8.745202 2 0.339783 9.245958 3 0.575306 15.654862 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.612115826243169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3144 % Double Excitation Contribution (+/-): 0.1988 % / 1.4868 % ||T1||/||T2|| : 7.6372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674293 | | 3 2 | 1 1 | 31 | | 0.674293 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.033555 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.033555 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.044037 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.044037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4066 % Double Excitation Contribution (+/-): 0.2256 % / 2.3678 % ||T1||/||T2|| : 6.1286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.674192 | | 3 2 | 1 1 | 31 | | 0.674192 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.054302 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.036868 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.036868 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.054008 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.054008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0939 % Double Excitation Contribution (+/-): 7.9088 % / 88.9973 % ||T1||/||T2|| : 0.1787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.118437 | | 3 2 | 1 1 | 31 | | 0.118437 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.230790 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.247305 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.230790 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.787235 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.219866 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.219866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.035179 Printed all double excitations greater than 0.196882 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= 0.339783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321561 8.750131 2 0.340335 9.260985 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= 0.340335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321562 8.750150 2 0.340335 9.260997 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.847086060748424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3629 % Double Excitation Contribution (+/-): 0.1970 % / 1.4401 % ||T1||/||T2|| : 7.7512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674442 | | 3 2 | 1 1 | 31 | | 0.674442 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.032587 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.032587 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.042939 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.042939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4844 % Double Excitation Contribution (+/-): 0.2229 % / 2.2927 % ||T1||/||T2|| : 6.2251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.674450 | | 3 2 | 1 1 | 31 | | 0.674450 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.052885 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.036004 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.036004 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.052851 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.052851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.031721 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321583 8.750728 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.865838099534614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3657 % Double Excitation Contribution (+/-): 0.1968 % / 1.4375 % ||T1||/||T2|| : 7.7580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674456 | | 3 2 | 1 1 | 31 | | 0.674456 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.032537 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.032537 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.042883 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.042883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025568 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7737624957 Total MP2 energy: -113.1651656760 Total CC2 energy: -113.1749491935 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3711513 | 10.09954 | 81458.288 | 96.33 | | ^1A1 | 2 | 0.4787451 | 13.02732 | 105072.401 | 94.36 | | ^1A1 | 3 | 0.5357753 | 14.57919 | 117589.084 | 95.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3008128 | 8.18553 | 66020.773 | 99.04 | | ^3A1 | 2 | 0.3319866 | 9.03381 | 72862.628 | 98.90 | | ^3A1 | 3 | 0.4836394 | 13.16050 | 106146.569 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3098507 | 8.43147 | 68004.378 | 95.93 | | ^1B1 | 2 | 0.5046246 | 13.73153 | 110752.294 | 92.45 | | ^1B1 | 3 | 0.5903035 | 16.06298 | 129556.648 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2295278 | 6.24577 | 50375.529 | 99.24 | | ^3B1 | 2 | 0.4412456 | 12.00690 | 96842.224 | 97.99 | | ^3B1 | 3 | 0.5711809 | 15.54262 | 125359.713 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3098507 | 8.43147 | 68004.378 | 95.93 | | ^1B2 | 2 | 0.5046246 | 13.73153 | 110752.294 | 92.45 | | ^1B2 | 3 | 0.5903035 | 16.06298 | 129556.648 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2295278 | 6.24577 | 50375.529 | 99.24 | | ^3B2 | 2 | 0.4412456 | 12.00690 | 96842.224 | 97.99 | | ^3B2 | 3 | 0.5711809 | 15.54262 | 125359.713 | 98.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3593093 | 9.77730 | 78859.278 | 95.92 | | ^1A2 | 2 | 0.3711509 | 10.09953 | 81458.214 | 95.21 | | ^1A2 | 3 | 0.7078909 | 19.26269 | 155364.102 | 93.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3319849 | 9.03377 | 72862.269 | 98.90 | | ^3A2 | 2 | 0.3579714 | 9.74090 | 78565.649 | 98.63 | | ^3A2 | 3 | 0.7050251 | 19.18471 | 154735.115 | 98.10 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8037979196 2 ^1A1 -112.6962041062 3 ^1A1 -112.6391739014 1 ^3A1 -112.8741364143 2 ^3A1 -112.8429626306 3 ^3A1 -112.6913098337 1 ^1B1 -112.8650984454 2 ^1B1 -112.6703246060 3 ^1B1 -112.5846456640 1 ^3B1 -112.9454213929 2 ^3B1 -112.7337035516 3 ^3B1 -112.6037683103 1 ^1B2 -112.8650984454 2 ^1B2 -112.6703246060 3 ^1B2 -112.5846456640 1 ^3B2 -112.9454213929 2 ^3B2 -112.7337035516 3 ^3B2 -112.6037683103 1 ^1A2 -112.8156398823 2 ^1A2 -112.8037982557 3 ^1A2 -112.4670582501 1 ^3A2 -112.8429642645 2 ^3A2 -112.8169777542 3 ^3A2 -112.4699241288 Total SCF energy: -112.7737624957 Total RSTAR energy: -113.1749491935 Total CCSD energy: -113.1667092995 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3517107 | 9.57053 | 77191.565 | 94.17 | | ^1A1 | 2 | 0.4880863 | 13.28150 | 107122.563 | 93.29 | | ^1A1 | 3 | 0.5419986 | 14.74853 | 118954.946 | 93.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2855909 | 7.77132 | 62679.946 | 98.94 | | ^3A1 | 2 | 0.3184427 | 8.66527 | 69890.101 | 98.72 | | ^3A1 | 3 | 0.4854372 | 13.20942 | 106541.151 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3077862 | 8.37529 | 67551.254 | 94.64 | | ^1B1 | 2 | 0.4999411 | 13.60409 | 109724.392 | 86.12 | | ^1B1 | 3 | 0.5851651 | 15.92315 | 128428.901 | 94.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2267635 | 6.17055 | 49768.835 | 99.00 | | ^3B1 | 2 | 0.4423078 | 12.03581 | 97075.343 | 97.86 | | ^3B1 | 3 | 0.5650994 | 15.37714 | 124024.973 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3077862 | 8.37529 | 67551.254 | 94.64 | | ^1B2 | 2 | 0.4999411 | 13.60409 | 109724.392 | 86.12 | | ^1B2 | 3 | 0.5851651 | 15.92315 | 128428.901 | 94.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2267635 | 6.17055 | 49768.835 | 99.00 | | ^3B2 | 2 | 0.4423078 | 12.03581 | 97075.343 | 97.86 | | ^3B2 | 3 | 0.5650994 | 15.37714 | 124024.973 | 98.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3463661 | 9.42510 | 76018.582 | 94.59 | | ^1A2 | 2 | 0.3517098 | 9.57051 | 77191.368 | 92.19 | | ^1A2 | 3 | 0.7022183 | 19.10833 | 154119.104 | 91.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3184442 | 8.66531 | 69890.431 | 98.72 | | ^3A2 | 2 | 0.3397442 | 9.24491 | 74565.241 | 98.03 | | ^3A2 | 3 | 0.6744561 | 18.35288 | 148025.997 | 1.92 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8149986493 2 ^1A1 -112.6786229851 3 ^1A1 -112.6247106808 1 ^3A1 -112.8811184493 2 ^3A1 -112.8482665660 3 ^3A1 -112.6812720913 1 ^1B1 -112.8589231360 2 ^1B1 -112.6667681788 3 ^1B1 -112.5815441663 1 ^3B1 -112.9399458010 2 ^3B1 -112.7244014867 3 ^3B1 -112.6016099360 1 ^1B2 -112.8589231360 2 ^1B2 -112.6667681788 3 ^1B2 -112.5815441663 1 ^3B2 -112.9399458010 2 ^3B2 -112.7244014867 3 ^3B2 -112.6016099360 1 ^1A2 -112.8203431534 2 ^1A2 -112.8149995466 3 ^1A2 -112.4644909856 1 ^3A2 -112.8482650611 2 ^3A2 -112.8269650592 3 ^3A2 -112.4922532270 Total SCF energy: -112.7737624957 Total RSTAR energy: -113.1667092995 Total CC3 energy: -113.1874214495 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3520157 | 9.57884 | 77258.523 | 92.82 | | ^1A1 | 2 | 0.4808195 | 13.08376 | 105527.680 | 90.87 | | ^1A1 | 3 | 0.5323849 | 14.48693 | 116844.989 | 91.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2903277 | 7.90022 | 63719.563 | 98.68 | | ^3A1 | 2 | 0.3215784 | 8.75059 | 70578.297 | 98.37 | | ^3A1 | 3 | 0.4753857 | 12.93590 | 104335.093 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3044019 | 8.28320 | 66808.501 | 93.19 | | ^1B1 | 2 | 0.4857910 | 13.21905 | 106618.806 | 75.32 | | ^1B1 | 3 | 0.5841434 | 15.89535 | 128204.651 | 92.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2246519 | 6.11309 | 49305.402 | 98.71 | | ^3B1 | 2 | 0.4388458 | 11.94160 | 96315.521 | 96.18 | | ^3B1 | 3 | 0.5463694 | 14.86747 | 119914.213 | 18.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3044019 | 8.28320 | 66808.501 | 93.19 | | ^1B2 | 2 | 0.4857910 | 13.21905 | 106618.806 | 75.32 | | ^1B2 | 3 | 0.5841434 | 15.89535 | 128204.651 | 92.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2246519 | 6.11309 | 49305.402 | 98.71 | | ^3B2 | 2 | 0.4388458 | 11.94160 | 96315.521 | 96.18 | | ^3B2 | 3 | 0.5463694 | 14.86747 | 119914.213 | 18.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3471101 | 9.44535 | 76181.858 | 93.03 | | ^1A2 | 2 | 0.3520143 | 9.57880 | 77258.200 | 90.25 | | ^1A2 | 3 | 0.6171228 | 16.79277 | 135442.799 | 2.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3215833 | 8.75073 | 70579.387 | 98.37 | | ^3A2 | 2 | 0.3403354 | 9.26100 | 74694.983 | 97.48 | | ^3A2 | 3 | 0.5753056 | 15.65486 | 126264.988 | 3.09 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8354057136 2 ^1A1 -112.7066019564 3 ^1A1 -112.6550365033 1 ^3A1 -112.8970937550 2 ^3A1 -112.8658430632 3 ^3A1 -112.7120357820 1 ^1B1 -112.8830195171 2 ^1B1 -112.7016304206 3 ^1B1 -112.6032780731 1 ^3B1 -112.9627695050 2 ^3B1 -112.7485756438 3 ^3B1 -112.6410520893 1 ^1B2 -112.8830195171 2 ^1B2 -112.7016304206 3 ^1B2 -112.6032780731 1 ^3B2 -112.9627695050 2 ^3B2 -112.7485756438 3 ^3B2 -112.6410520893 1 ^1A2 -112.8403113599 2 ^1A2 -112.8354071842 3 ^1A2 -112.5702986450 1 ^3A2 -112.8658380995 2 ^3A2 -112.8470860607 3 ^3A2 -112.6121158262 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 29068.461 2919.328 Date and time (Linux) : Wed Oct 9 15:30:36 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 4 minutes 30 seconds Total wall time used in DALTON: 48 minutes 40 seconds Date and time (Linux) : Wed Oct 9 15:30:36 2019 Host name : nazare078.cluster