************************************************************************ *************** 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 15:18:49 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *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 0.69 seconds Total CPU time used in HERMIT: 0.73 seconds Total wall time used in HERMIT: 0.19 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 15:18:49 2019 Host name : nazare087.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 -Implicit frozen core calculation -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 0.23 seconds WALL time used in FORMSUP is 0.05 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 : 0.396 0.088 .-----------------------------------. | --- 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 15:18:49 2019 Host name : nazare087.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 : 0.45 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 15:18:49 2019 Host name : nazare087.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6665 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3757 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -113.1364450541777273 Iter. 1: Coupled cluster CC2 energy : -113.1357489228607562 Iter. 2: Coupled cluster CC2 energy : -113.1434285438920000 Iter. 3: Coupled cluster CC2 energy : -113.1462714746814271 Iter. 4: Coupled cluster CC2 energy : -113.1460383624466175 Iter. 5: Coupled cluster CC2 energy : -113.1459998549980526 Iter. 6: Coupled cluster CC2 energy : -113.1460115706284455 Iter. 7: Coupled cluster CC2 energy : -113.1460115277045304 Iter. 8: Coupled cluster CC2 energy : -113.1460110349346024 Iter. 9: Coupled cluster CC2 energy : -113.1460110244040607 Iter. 10: Coupled cluster CC2 energy : -113.1460110301155737 CC2 energy converged to within 0.10D-07 is -113.146011030116 Final 2-norm of the CC vector function: 7.82893781D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7737624957 Total MP2 energy: -113.1364450542 Total CC2 energy: -113.1460110301 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3712626483 10.1025705647 2 0.4787209010 13.0266583672 3 0.5355920463 14.5742009510 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.774748381850571 @@ 1 2 -112.667290129089196 @@ 1 3 -112.610418983839210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3415 % Double Excitation Contribution : 3.6585 % ||T1||/||T2|| : 5.1316 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 | 82 | | -0.673083 | | 3 3 | 1 1 | 97 | | 0.673083 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.070605 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.070605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.196307 Printed all double excitations greater than 0.038254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3741 % Double Excitation Contribution : 5.6259 % ||T1||/||T2|| : 4.0957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.530571 | | 2 2 | 1 1 | 82 | | 0.547509 | | 3 3 | 1 1 | 97 | | 0.547509 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.068331 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.112490 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.068331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.194293 Printed all double excitations greater than 0.047438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3373 % Double Excitation Contribution : 4.6627 % ||T1||/||T2|| : 4.5218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.773414 | | 1 1 | 2 3 | 56 | | 0.297372 | | 2 2 | 1 1 | 82 | | -0.337001 | | 3 3 | 1 1 | 97 | | -0.337001 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.051018 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.051018 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.044051 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.072461 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.044051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195282 Printed all double excitations greater than 0.043187 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3010131057 8.1909832715 2 0.3321446200 9.0381148678 3 0.4832584083 13.1501302217 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.844997924412922 @@ 1 2 -112.813866410126280 @@ 1 3 -112.662752621786851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0382 % Double Excitation Contribution (+/-): 0.4852 % / 0.4767 % ||T1||/||T2|| : 10.1473 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 | 82 | | 0.673058 | | 3 3 | 1 1 | 97 | | 0.673058 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.046886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9009 % Double Excitation Contribution (+/-): 0.2339 % / 0.8652 % ||T1||/||T2|| : 9.4859 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 | 82 | | 0.676966 | | 3 3 | 1 1 | 97 | | -0.676966 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.055176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7297 % Double Excitation Contribution (+/-): 0.3908 % / 0.8795 % ||T1||/||T2|| : 8.8158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.963220 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.023096 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.023983 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.028645 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023653 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024125 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.028645 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023653 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022542 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3102847311 8.4432770313 2 0.5060211388 13.7695356260 3 0.5898303120 16.0500992388 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.835726299057157 @@ 2 2 -112.639989891325826 @@ 2 3 -112.556180718104031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9296 % Double Excitation Contribution : 4.0704 % ||T1||/||T2|| : 4.8547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.935385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.080854 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.047145 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.066303 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.043428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4471 % Double Excitation Contribution : 7.5529 % ||T1||/||T2|| : 3.4986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.913890 | | 2 1 | 1 3 | 31 | | 0.203623 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.092704 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.081312 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.113768 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.088973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192299 Printed all double excitations greater than 0.054965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3415 % Double Excitation Contribution : 4.6585 % ||T1||/||T2|| : 4.5240 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 | 46 | | 0.957547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.102928 | | 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.062667 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.083580 | | 2 1 1 1 | 9 12 2 3 | 24 66 | 5094 | 0.051391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195286 Printed all double excitations greater than 0.043167 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2298278993 6.2539352699 2 0.4420602251 12.0290706281 3 0.5706636446 15.5285476880 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.916183130819334 @@ 2 2 -112.703950805055186 @@ 2 3 -112.575347385512401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2391 % Double Excitation Contribution (+/-): 0.2090 % / 0.5519 % ||T1||/||T2|| : 11.4204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.956243 | | 2 1 | 2 3 | 32 | | -0.255374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.017538 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.017450 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.023382 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.020542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9937 % Double Excitation Contribution (+/-): 0.5786 % / 1.4277 % ||T1||/||T2|| : 6.9888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.950571 | | 2 1 | 2 2 | 17 | | -0.243275 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.042817 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.039927 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.046283 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.034931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5953 % Double Excitation Contribution (+/-): 0.4164 % / 0.9882 % ||T1||/||T2|| : 8.3781 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 | 46 | | 0.951198 | | 2 1 | 2 3 | 32 | | 0.230302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.045012 | | 2 1 1 1 | 9 12 1 3 | 9 66 | (-) 5079 | -0.026478 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.034383 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.040258 | | 2 1 1 1 | 9 12 2 3 | 24 66 | (-) 5094 | -0.024968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023704 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3102847311 8.4432770313 2 0.5060211388 13.7695356260 3 0.5898303120 16.0500992388 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.835726299057157 @@ 3 2 -112.639989891325826 @@ 3 3 -112.556180718104031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9296 % Double Excitation Contribution : 4.0704 % ||T1||/||T2|| : 4.8547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.935385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.066303 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.047145 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.080854 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.043428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4471 % Double Excitation Contribution : 7.5529 % ||T1||/||T2|| : 3.4986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.913890 | | 3 1 | 1 3 | 31 | | 0.203623 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.081312 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.092704 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.088973 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.113768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192299 Printed all double excitations greater than 0.054965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3415 % Double Excitation Contribution : 4.6585 % ||T1||/||T2|| : 4.5240 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 | 52 | | 0.957547 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.083580 | | 4 1 2 1 | 6 20 1 3 | 51 74 | 5745 | 0.051391 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.102928 | | 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.062667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195286 Printed all double excitations greater than 0.043167 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2298278993 6.2539352699 2 0.4420602251 12.0290706281 3 0.5706636446 15.5285476880 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.916183130819348 @@ 3 2 -112.703950805055186 @@ 3 3 -112.575347385512401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2391 % Double Excitation Contribution (+/-): 0.2090 % / 0.5519 % ||T1||/||T2|| : 11.4204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.956243 | | 3 1 | 2 3 | 32 | | -0.255374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.023382 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.017538 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.020542 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.017450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9937 % Double Excitation Contribution (+/-): 0.5786 % / 1.4277 % ||T1||/||T2|| : 6.9888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.950571 | | 3 1 | 2 2 | 17 | | -0.243275 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.046283 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.042817 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.034931 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.039927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5953 % Double Excitation Contribution (+/-): 0.4164 % / 0.9882 % ||T1||/||T2|| : 8.3781 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 | 52 | | 0.951198 | | 3 1 | 2 3 | 32 | | 0.230302 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.040258 | | 4 1 2 1 | 6 20 1 3 | 51 74 | (-) 5745 | -0.024968 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.045012 | | 1 1 3 1 | 15 20 1 3 | 66 74 | (-) 5760 | -0.026478 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.034383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023704 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3594383791 9.7808158325 2 0.3712623259 10.1025617934 3 0.7077534891 19.2589521170 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.786572651050776 @@ 4 2 -112.774748704191126 @@ 4 3 -112.438257541047165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9292 % Double Excitation Contribution : 4.0708 % ||T1||/||T2|| : 4.8544 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 | 34 | | -0.669965 | | 3 2 | 1 1 | 19 | | 0.669973 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.062789 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.062787 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.062787 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.062789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2183 % Double Excitation Contribution : 4.7817 % ||T1||/||T2|| : 4.4624 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 | 34 | | 0.669150 | | 3 2 | 1 1 | 19 | | 0.669147 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.073255 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.067125 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.073255 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.067124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.195160 Printed all double excitations greater than 0.043734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7831 % Double Excitation Contribution : 6.2169 % ||T1||/||T2|| : 3.8840 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 | 35 | | 0.664543 | | 3 2 | 2 1 | 20 | | 0.664407 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.083151 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.086910 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.086930 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.083133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.193683 Printed all double excitations greater than 0.049867 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3321429662 9.0380698647 2 0.3581413289 9.7455213026 3 0.7048852977 19.1809046584 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.813868063958751 @@ 4 2 -112.787869701199782 @@ 4 3 -112.441125732460918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9008 % Double Excitation Contribution (+/-): 0.2339 % / 0.8653 % ||T1||/||T2|| : 9.4856 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 | 34 | | 0.676976 | | 3 2 | 1 1 | 19 | | 0.676953 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.029120 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.026058 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.029125 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.026054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6356 % Double Excitation Contribution (+/-): 0.2659 % / 1.0986 % ||T1||/||T2|| : 8.5024 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 | 34 | | -0.679490 | | 3 2 | 1 1 | 19 | | 0.679510 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.034889 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.028690 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.034894 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.028686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1004 % Double Excitation Contribution (+/-): 0.4716 % / 1.4280 % ||T1||/||T2|| : 7.1862 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 | 35 | | 0.678458 | | 3 2 | 2 1 | 20 | | 0.678393 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.028425 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.040019 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.028421 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.041979 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.041983 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.040015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027565 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.1460110301155737 Iter. 1: Coupled cluster CCSD energy : -113.1258135555162880 Iter. 2: Coupled cluster CCSD energy : -113.1351110244235940 Iter. 3: Coupled cluster CCSD energy : -113.1376828392426006 Iter. 4: Coupled cluster CCSD energy : -113.1377894053018451 Iter. 5: Coupled cluster CCSD energy : -113.1378249521640669 Iter. 6: Coupled cluster CCSD energy : -113.1377967184070599 Iter. 7: Coupled cluster CCSD energy : -113.1377886612302461 Iter. 8: Coupled cluster CCSD energy : -113.1377871340677785 Iter. 9: Coupled cluster CCSD energy : -113.1377863603376142 Iter. 10: Coupled cluster CCSD energy : -113.1377863635387939 CCSD energy converged to within 0.10D-07 is -113.137786363539 Final 2-norm of the CC vector function: 2.04544298D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7737624957 Total RSTAR energy: -113.1460110301 Total CCSD energy: -113.1377863635 +--------------------------------------------+ ! 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: 13665 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 0.3517250346 9.5709250535 2 0.4878070533 13.2739051465 3 0.5416201747 14.7382346706 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.786061328911231 @@ 1 2 -112.649979310281708 @@ 1 3 -112.596166188803664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1265 % Double Excitation Contribution : 5.8735 % ||T1||/||T2|| : 4.0032 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 | 82 | | -0.663394 | | 3 3 | 1 1 | 97 | | 0.663394 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.091917 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.053956 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.091917 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.053956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.194038 Printed all double excitations greater than 0.048471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2376 % Double Excitation Contribution : 6.7624 % ||T1||/||T2|| : 3.7132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.602080 | | 2 2 | 1 1 | 82 | | 0.504902 | | 3 3 | 1 1 | 97 | | 0.504902 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.052697 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.052697 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.070275 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.076990 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.070275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.193119 Printed all double excitations greater than 0.052009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4344 % Double Excitation Contribution : 6.5656 % ||T1||/||T2|| : 3.7724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.676974 | | 1 1 | 2 3 | 56 | | 0.360567 | | 2 2 | 1 1 | 82 | | -0.386792 | | 3 3 | 1 1 | 97 | | -0.386792 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.057605 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.061936 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.057605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.193323 Printed all double excitations greater than 0.051247 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.2858420729 7.7781584704 2 0.3186400755 8.6706375186 3 0.4849919099 13.1973011993 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.851944290589813 @@ 1 2 -112.819146288058775 @@ 1 3 -112.652794453628175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9357 % Double Excitation Contribution (+/-): 0.4724 % / 0.5919 % ||T1||/||T2|| : 9.6416 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 | 82 | | 0.671888 | | 3 3 | 1 1 | 97 | | 0.671888 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.046260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7087 % Double Excitation Contribution (+/-): 0.1744 % / 1.1169 % ||T1||/||T2|| : 8.7430 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 | 82 | | 0.675308 | | 3 3 | 1 1 | 97 | | -0.675308 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.062249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3181 % Double Excitation Contribution (+/-): 0.2913 % / 1.3907 % ||T1||/||T2|| : 7.6456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.963775 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027301 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.028603 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.026916 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.034908 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.031959 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.026916 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.034908 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.031959 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.028008 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.028008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025938 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.3081236754 8.3844717164 2 0.5006353629 13.6229812100 3 0.5845581588 15.9066366527 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.829662688107049 @@ 2 2 -112.637151000599019 @@ 2 3 -112.553228204720071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5963 % Double Excitation Contribution : 5.4037 % ||T1||/||T2|| : 4.1840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.931798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.087936 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061924 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.058953 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.070670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.194521 Printed all double excitations greater than 0.046492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7851 % Double Excitation Contribution : 14.2149 % ||T1||/||T2|| : 2.4566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.884792 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.235373 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.121408 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.118837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.185241 Printed all double excitations greater than 0.075405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2044 % Double Excitation Contribution : 5.7956 % ||T1||/||T2|| : 4.0317 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 | 46 | | 0.956268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.049576 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.114111 | | 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.070014 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.071009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194118 Printed all double excitations greater than 0.048148 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.2271783032 6.1818360931 2 0.4429278013 12.0526785786 3 0.5644596962 15.3597296647 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.910608060316918 @@ 2 2 -112.694858562234259 @@ 2 3 -112.573326667324537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9877 % Double Excitation Contribution (+/-): 0.1730 % / 0.8393 % ||T1||/||T2|| : 9.8886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.953216 | | 2 1 | 2 3 | 32 | | -0.261002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020962 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.025229 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.029936 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.026658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8380 % Double Excitation Contribution (+/-): 0.3627 % / 1.7993 % ||T1||/||T2|| : 6.7271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.947317 | | 2 1 | 2 2 | 17 | | -0.244186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041659 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.038363 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.054848 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.037388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197826 Printed all double excitations greater than 0.029407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4200 % Double Excitation Contribution (+/-): 0.2863 % / 1.2937 % ||T1||/||T2|| : 7.8926 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 | 46 | | 0.963877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027201 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.051951 | | 2 1 1 1 | 9 12 1 3 | 9 66 | (-) 5079 | -0.029355 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.036456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025139 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.3081236754 8.3844717164 2 0.5006353629 13.6229812100 3 0.5845581588 15.9066366527 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.829662688107049 @@ 3 2 -112.637151000599005 @@ 3 3 -112.553228204720071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5963 % Double Excitation Contribution : 5.4037 % ||T1||/||T2|| : 4.1840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.931798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.058953 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061924 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.087936 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.070670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.194521 Printed all double excitations greater than 0.046492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7851 % Double Excitation Contribution : 14.2149 % ||T1||/||T2|| : 2.4566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.884792 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.121408 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.235373 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.118837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.185241 Printed all double excitations greater than 0.075405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2044 % Double Excitation Contribution : 5.7956 % ||T1||/||T2|| : 4.0317 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 | 52 | | 0.956268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.049576 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.071009 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.114111 | | 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.070014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194118 Printed all double excitations greater than 0.048148 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.2271783032 6.1818360931 2 0.4429278013 12.0526785786 3 0.5644596962 15.3597296647 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.910608060316918 @@ 3 2 -112.694858562234259 @@ 3 3 -112.573326667324537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9877 % Double Excitation Contribution (+/-): 0.1730 % / 0.8393 % ||T1||/||T2|| : 9.8886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.953216 | | 3 1 | 2 3 | 32 | | -0.261002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.025229 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020962 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.029936 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.026658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8380 % Double Excitation Contribution (+/-): 0.3627 % / 1.7993 % ||T1||/||T2|| : 6.7271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.947317 | | 3 1 | 2 2 | 17 | | -0.244186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.038363 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041659 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.054848 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.037388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197826 Printed all double excitations greater than 0.029407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4200 % Double Excitation Contribution (+/-): 0.2863 % / 1.2937 % ||T1||/||T2|| : 7.8926 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 | 52 | | 0.963877 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027201 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.036456 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.051951 | | 1 1 3 1 | 15 20 1 3 | 66 74 | (-) 5760 | -0.029355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025139 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.3464968316 9.4286584117 2 0.3517241748 9.5709016569 3 0.7018148869 19.0973545320 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.791289531956778 @@ 4 2 -112.786062188721445 @@ 4 3 -112.435971476628922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5606 % Double Excitation Contribution : 5.4394 % ||T1||/||T2|| : 4.1695 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 | 34 | | -0.663869 | | 3 2 | 1 1 | 19 | | 0.663869 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.076057 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.076057 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.076057 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.076057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.194485 Printed all double excitations greater than 0.046645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1301 % Double Excitation Contribution : 7.8699 % ||T1||/||T2|| : 3.4215 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 | 34 | | 0.656326 | | 3 2 | 1 1 | 19 | | 0.656326 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.082165 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.096187 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.085701 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.096187 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.085701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.191969 Printed all double excitations greater than 0.056107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1513 % Double Excitation Contribution : 8.8487 % ||T1||/||T2|| : 3.2095 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 | 35 | | 0.650812 | | 3 2 | 2 1 | 20 | | 0.650774 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.060264 | | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.073959 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.087826 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.087832 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.073955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.190946 Printed all double excitations greater than 0.059494 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.3186414611 8.6706752231 2 0.3398176451 9.2469085032 3 0.6714272121 18.2704638372 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.819144902441934 @@ 4 2 -112.797968718400469 @@ 4 3 -112.466359151450163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7087 % Double Excitation Contribution (+/-): 0.1744 % / 1.1168 % ||T1||/||T2|| : 8.7432 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 | 34 | | 0.675304 | | 3 2 | 1 1 | 19 | | 0.675304 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.035290 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.026961 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.035290 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.026961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0184 % Double Excitation Contribution (+/-): 0.1905 % / 1.7911 % ||T1||/||T2|| : 7.0331 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 | 34 | | -0.676010 | | 3 2 | 1 1 | 19 | | 0.676010 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.042530 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.045450 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.031415 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.045450 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.031415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9475 % Double Excitation Contribution (+/-): 6.8413 % / 91.2112 % ||T1||/||T2|| : 0.1409 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 | 34 | | -0.095413 | | 3 2 | 1 1 | 19 | | 0.095413 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.227875 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.814632 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.236107 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.236107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.027911 Printed all double excitations greater than 0.198043 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.1377863635387939 Iter. 1: Coupled cluster CC3 energy : -113.1588612622498715 Iter. 2: Coupled cluster CC3 energy : -113.1572147811872355 Iter. 3: Coupled cluster CC3 energy : -113.1578515201787525 Iter. 4: Coupled cluster CC3 energy : -113.1580773280155512 Iter. 5: Coupled cluster CC3 energy : -113.1580633217245548 Iter. 6: Coupled cluster CC3 energy : -113.1580697233001018 Iter. 7: Coupled cluster CC3 energy : -113.1580714006575334 Iter. 8: Coupled cluster CC3 energy : -113.1580713294968774 Iter. 9: Coupled cluster CC3 energy : -113.1580713183109737 Iter. 10: Coupled cluster CC3 energy : -113.1580713194889398 CC3 energy converged to within 0.10D-07 is -113.158071319489 Final 2-norm of the CC vector function: 5.04717608D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7737624957 Total RSTAR energy: -113.1377863635 Total CC3 energy: -113.1580713195 +--------------------------------------------+ ! 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: 13665 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= 0.541620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3515978159 9.5674632563 2 0.4805835037 13.0773423644 3 0.5322633279 14.4836219152 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.806473503570729 @@ 1 2 -112.677487815779713 @@ 1 3 -112.625807991632286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6880 % Double Excitation Contribution : 7.3120 % ||T1||/||T2|| : 3.5604 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 | 82 | | -0.658793 | | 3 3 | 1 1 | 97 | | 0.658793 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.106035 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.063333 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.106035 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.063333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.192549 Printed all double excitations greater than 0.054081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7940 % Double Excitation Contribution : 9.2060 % ||T1||/||T2|| : 3.1405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.641948 | | 2 2 | 1 1 | 82 | | 0.469924 | | 3 3 | 1 1 | 97 | | 0.469924 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.064372 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.064372 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.083623 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.097129 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.083623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.190572 Printed all double excitations greater than 0.060683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0466 % Double Excitation Contribution : 8.9534 % ||T1||/||T2|| : 3.1889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.664083 | | 1 1 | 2 3 | 56 | | 0.377506 | | 2 2 | 1 1 | 82 | | -0.377472 | | 3 3 | 1 1 | 97 | | -0.377472 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.072351 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.081597 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.072351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.190837 Printed all double excitations greater than 0.059844 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= 0.532263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351624 9.568178 2 0.480607 13.077988 3 0.532291 14.484380 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.625780133456374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6935 % Double Excitation Contribution : 7.3065 % ||T1||/||T2|| : 3.5618 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 | 82 | | -0.658812 | | 3 3 | 1 1 | 97 | | 0.658812 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.105981 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.063297 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.105981 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.063297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.192555 Printed all double excitations greater than 0.054061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8055 % Double Excitation Contribution : 9.1945 % ||T1||/||T2|| : 3.1426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.641424 | | 2 2 | 1 1 | 82 | | 0.470298 | | 3 3 | 1 1 | 97 | | 0.470298 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.064305 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.064305 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.083579 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.097006 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.083579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.190584 Printed all double excitations greater than 0.060645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0598 % Double Excitation Contribution : 8.9402 % ||T1||/||T2|| : 3.1915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.664494 | | 1 1 | 2 3 | 56 | | 0.377451 | | 2 2 | 1 1 | 82 | | -0.377250 | | 3 3 | 1 1 | 97 | | -0.377250 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.072219 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.081380 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.072219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.190850 Printed all double excitations greater than 0.059800 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= 0.480607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351765 9.572024 2 0.480734 13.081440 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= 0.480734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351765 9.572019 2 0.480734 13.081436 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 -112.677337366924363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7354 % Double Excitation Contribution : 7.2646 % ||T1||/||T2|| : 3.5729 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 | 82 | | -0.658958 | | 3 3 | 1 1 | 97 | | 0.658958 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.105523 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.063011 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.105523 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.063011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.192598 Printed all double excitations greater than 0.053906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8758 % Double Excitation Contribution : 9.1242 % ||T1||/||T2|| : 3.1559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.638478 | | 2 2 | 1 1 | 82 | | 0.472515 | | 3 3 | 1 1 | 97 | | 0.472515 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.063895 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.063895 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.083340 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.096387 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.083340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.190658 Printed all double excitations greater than 0.060413 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352107 9.581318 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352107 9.581308 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 -112.805964735142780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8288 % Double Excitation Contribution : 7.1712 % ||T1||/||T2|| : 3.5979 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 | 82 | | -0.659287 | | 3 3 | 1 1 | 97 | | 0.659287 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.104525 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.062408 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.104525 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.062408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.192695 Printed all double excitations greater than 0.053558 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.484992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2905979347 7.9075720505 2 0.3216278801 8.7519398188 3 0.4751192017 12.9286511425 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.867473384833573 @@ 1 2 -112.836443439360508 @@ 1 3 -112.682952117805272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6480 % Double Excitation Contribution (+/-): 0.6716 % / 0.6803 % ||T1||/||T2|| : 8.5419 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 | 82 | | 0.671626 | | 3 3 | 1 1 | 97 | | 0.671626 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.058708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3339 % Double Excitation Contribution (+/-): 0.1983 % / 1.4678 % ||T1||/||T2|| : 7.6825 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 | 82 | | 0.674576 | | 3 3 | 1 1 | 97 | | -0.674576 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.076726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8666 % Double Excitation Contribution (+/-): 0.3528 % / 1.7805 % ||T1||/||T2|| : 6.7731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.963006 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030034 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.030318 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.030739 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.040274 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.036999 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.030739 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.040274 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.036999 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.034750 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.034750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.029212 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= 0.475119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290576 7.906980 2 0.321636 8.752158 3 0.475178 12.930251 Converged root to diff. -0.000059 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.682893321443615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6480 % Double Excitation Contribution (+/-): 0.6717 % / 0.6803 % ||T1||/||T2|| : 8.5420 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 | 82 | | 0.671626 | | 3 3 | 1 1 | 97 | | 0.671626 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.058709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3356 % Double Excitation Contribution (+/-): 0.1982 % / 1.4663 % ||T1||/||T2|| : 7.6864 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 | 82 | | 0.674576 | | 3 3 | 1 1 | 97 | | -0.674576 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.076662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8678 % Double Excitation Contribution (+/-): 0.3525 % / 1.7797 % ||T1||/||T2|| : 6.7750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.963013 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030025 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.030316 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.030720 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.040269 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.036987 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.030720 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.040269 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.036987 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.034743 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.034743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197856 Printed all double excitations greater than 0.029204 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= 0.321636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290568 7.906762 2 0.321761 8.755552 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= 0.321761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290568 7.906768 2 0.321761 8.755556 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 -112.836310534624658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6729 % Double Excitation Contribution (+/-): 0.6507 % / 0.6764 % ||T1||/||T2|| : 8.6227 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 | 82 | | 0.671687 | | 3 3 | 1 1 | 97 | | 0.671687 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.057382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3658 % Double Excitation Contribution (+/-): 0.1970 % / 1.4372 % ||T1||/||T2|| : 7.7583 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 | 82 | | 0.674664 | | 3 3 | 1 1 | 97 | | -0.674664 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.075362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025567 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290568 7.906765 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 -112.867503039749423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6772 % Double Excitation Contribution (+/-): 0.6472 % / 0.6757 % ||T1||/||T2|| : 8.6370 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 | 82 | | 0.671700 | | 3 3 | 1 1 | 97 | | 0.671700 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.057155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023003 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.584558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3036453591 8.2626105300 2 0.4859809684 13.2242148501 3 0.5836350393 15.8815172938 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.854425960392007 @@ 2 2 -112.672090351078836 @@ 2 3 -112.574436280149939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0136 % Double Excitation Contribution : 6.9864 % ||T1||/||T2|| : 3.6488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.928227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.105300 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066906 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.073658 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.086744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.192887 Printed all double excitations greater than 0.052864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5761 % Double Excitation Contribution : 25.4239 % ||T1||/||T2|| : 1.7127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.825648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.102887 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.325528 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.171003 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.177297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.172715 Printed all double excitations greater than 0.100844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0567 % Double Excitation Contribution : 7.9433 % ||T1||/||T2|| : 3.4043 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 | 46 | | 0.945564 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061163 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.134594 | | 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.075041 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.085736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.191892 Printed all double excitations greater than 0.056368 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= 0.583635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303649 8.262720 2 0.485988 13.224403 3 0.583636 15.881546 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.574435215277646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0137 % Double Excitation Contribution : 6.9863 % ||T1||/||T2|| : 3.6488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.928225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.105301 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066906 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.073659 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.086739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.192887 Printed all double excitations greater than 0.052863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5759 % Double Excitation Contribution : 25.4241 % ||T1||/||T2|| : 1.7127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.825645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.102884 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.325531 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.171004 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.177298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.172715 Printed all double excitations greater than 0.100845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0575 % Double Excitation Contribution : 7.9425 % ||T1||/||T2|| : 3.4045 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 | 46 | | 0.945570 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061172 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.134581 | | 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.075040 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.085734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.191893 Printed all double excitations greater than 0.056365 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= 0.485988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304105 8.275109 2 0.486751 13.245172 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= 0.486751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304102 8.275026 2 0.486746 13.245032 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 -112.671325333276101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0764 % Double Excitation Contribution : 6.9236 % ||T1||/||T2|| : 3.6665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.928299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.104521 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066759 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.072897 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.086335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.192952 Printed all double excitations greater than 0.052626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1024 % Double Excitation Contribution : 24.8976 % ||T1||/||T2|| : 1.7368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.828484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.100218 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.322273 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.168694 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.175555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.173323 Printed all double excitations greater than 0.099795 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304866 8.295819 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304863 8.295747 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 -112.853208218654160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1798 % Double Excitation Contribution : 6.8202 % ||T1||/||T2|| : 3.6962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.928435 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.103245 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066500 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.071691 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.085655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.193059 Printed all double excitations greater than 0.052231 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.564460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2236170673 6.0849299340 2 0.4392706706 11.9531629886 3 0.5465341367 14.8719503763 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.934454252197057 @@ 2 2 -112.718800648935357 @@ 2 3 -112.611537182836543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6752 % Double Excitation Contribution (+/-): 0.2253 % / 1.0995 % ||T1||/||T2|| : 8.6305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.954173 | | 2 1 | 2 3 | 32 | | -0.251837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023020 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.030642 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.038914 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.035338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0234 % Double Excitation Contribution (+/-): 0.6761 % / 3.3005 % ||T1||/||T2|| : 4.9140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.937333 | | 2 1 | 2 2 | 17 | | -0.242485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.059400 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.041492 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.057056 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.042275 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.085469 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.064671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195983 Printed all double excitations greater than 0.039883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8050 % Double Excitation Contribution (+/-): 12.9458 % / 68.2492 % ||T1||/||T2|| : 0.4813 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 | 46 | | -0.205720 | | 1 2 | 5 1 | 50 | | -0.089867 | | 2 1 | 1 2 | 16 | | -0.193103 | | 2 1 | 1 3 | 31 | | -0.173155 | | 2 1 | 2 3 | 32 | | -0.208260 | | 4 3 | 1 1 | 73 | | -0.089867 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.446156 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.326004 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.593514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9092 Printed all single excitations greater than 0.086729 Printed all double excitations greater than 0.180217 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= 0.546534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223705 6.087325 2 0.439314 11.954354 3 0.546952 14.883330 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= 0.546952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223704 6.087283 2 0.439317 11.954423 3 0.546944 14.883099 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 -112.611127483183694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6769 % Double Excitation Contribution (+/-): 0.2250 % / 1.0981 % ||T1||/||T2|| : 8.6361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.954168 | | 2 1 | 2 3 | 32 | | -0.251900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023005 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.030607 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.038886 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.035285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0453 % Double Excitation Contribution (+/-): 0.6714 % / 3.2833 % ||T1||/||T2|| : 4.9282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.937466 | | 2 1 | 2 2 | 17 | | -0.242496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.059164 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.041270 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.056801 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.042056 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.085210 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.064447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196005 Printed all double excitations greater than 0.039773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0543 % Double Excitation Contribution (+/-): 12.9022 % / 68.0434 % ||T1||/||T2|| : 0.4852 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 | 46 | | -0.210501 | | 1 2 | 5 1 | 50 | | -0.089875 | | 2 1 | 1 2 | 16 | | -0.192055 | | 2 1 | 1 3 | 31 | | -0.173202 | | 2 1 | 2 3 | 32 | | -0.210349 | | 4 3 | 1 1 | 73 | | -0.089875 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.445513 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.325441 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.592493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9094 Printed all single excitations greater than 0.087303 Printed all double excitations greater than 0.179940 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= 0.439317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224210 6.101078 2 0.439581 11.961610 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= 0.439581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224210 6.101054 2 0.439583 11.961651 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 -112.718488736383449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6886 % Double Excitation Contribution (+/-): 0.2232 % / 1.0882 % ||T1||/||T2|| : 8.6748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.954140 | | 2 1 | 2 3 | 32 | | -0.252284 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.030374 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.038606 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.034974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1684 % Double Excitation Contribution (+/-): 0.6466 % / 3.1851 % ||T1||/||T2|| : 5.0098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.938236 | | 2 1 | 2 2 | 17 | | -0.242448 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.057914 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.040108 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.055450 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.040932 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.083497 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.063258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196131 Printed all double excitations greater than 0.039149 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225098 6.125227 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225096 6.125161 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 -112.932975774398116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7090 % Double Excitation Contribution (+/-): 0.2201 % / 1.0709 % ||T1||/||T2|| : 8.7441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.954091 | | 2 1 | 2 3 | 32 | | -0.252940 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029971 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.038148 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.034397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022724 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.584558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3036453591 8.2626105300 2 0.4859809684 13.2242148501 3 0.5836350393 15.8815172939 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.854425960391993 @@ 3 2 -112.672090351078836 @@ 3 3 -112.574436280149925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0136 % Double Excitation Contribution : 6.9864 % ||T1||/||T2|| : 3.6488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.928227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.073658 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066906 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.105300 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.086744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.192887 Printed all double excitations greater than 0.052864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5761 % Double Excitation Contribution : 25.4239 % ||T1||/||T2|| : 1.7127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.825648 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.102887 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.171003 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.325528 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.177297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.172715 Printed all double excitations greater than 0.100844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0567 % Double Excitation Contribution : 7.9433 % ||T1||/||T2|| : 3.4043 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 | 52 | | 0.945564 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061163 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.085736 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.134594 | | 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.075041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.191892 Printed all double excitations greater than 0.056368 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= 0.583635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303649 8.262720 2 0.485988 13.224403 3 0.583636 15.881546 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.574435215277646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0137 % Double Excitation Contribution : 6.9863 % ||T1||/||T2|| : 3.6488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.928225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.073659 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066906 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.105301 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.086739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.192887 Printed all double excitations greater than 0.052863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5759 % Double Excitation Contribution : 25.4241 % ||T1||/||T2|| : 1.7127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.825645 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.102884 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.171004 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.325531 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.177298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.172715 Printed all double excitations greater than 0.100845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0575 % Double Excitation Contribution : 7.9425 % ||T1||/||T2|| : 3.4045 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 | 52 | | 0.945570 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061172 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.085734 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.134581 | | 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.075040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.191893 Printed all double excitations greater than 0.056365 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= 0.485988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304105 8.275109 2 0.486751 13.245172 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= 0.486751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304102 8.275026 2 0.486746 13.245032 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 -112.671325333276101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0764 % Double Excitation Contribution : 6.9236 % ||T1||/||T2|| : 3.6665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.928299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.072897 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066759 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.104521 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.086335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.192952 Printed all double excitations greater than 0.052626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1024 % Double Excitation Contribution : 24.8976 % ||T1||/||T2|| : 1.7368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.828484 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.100218 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.168694 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.322273 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.175555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.173323 Printed all double excitations greater than 0.099795 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304866 8.295819 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304863 8.295747 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 -112.853208218654160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1798 % Double Excitation Contribution : 6.8202 % ||T1||/||T2|| : 3.6962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.928435 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.071691 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066500 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.103245 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.085655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.193059 Printed all double excitations greater than 0.052231 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.564460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2236170673 6.0849299340 2 0.4392706706 11.9531629886 3 0.5465341367 14.8719503763 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.934454252197042 @@ 3 2 -112.718800648935357 @@ 3 3 -112.611537182836543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6752 % Double Excitation Contribution (+/-): 0.2253 % / 1.0995 % ||T1||/||T2|| : 8.6305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.954173 | | 3 1 | 2 3 | 32 | | -0.251837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.030642 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023020 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.038914 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.035338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0234 % Double Excitation Contribution (+/-): 0.6761 % / 3.3005 % ||T1||/||T2|| : 4.9140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.937333 | | 3 1 | 2 2 | 17 | | -0.242485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.057056 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.059400 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.085469 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.041492 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.042275 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.064671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195983 Printed all double excitations greater than 0.039883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8050 % Double Excitation Contribution (+/-): 12.9458 % / 68.2492 % ||T1||/||T2|| : 0.4813 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 | 52 | | -0.205720 | | 1 3 | 5 1 | 56 | | 0.089867 | | 3 1 | 1 2 | 16 | | -0.193103 | | 3 1 | 1 3 | 31 | | -0.173155 | | 3 1 | 2 3 | 32 | | -0.208260 | | 4 2 | 1 1 | 46 | | -0.089867 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.446156 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.326004 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.593514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9092 Printed all single excitations greater than 0.086729 Printed all double excitations greater than 0.180217 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= 0.546534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223705 6.087325 2 0.439314 11.954354 3 0.546952 14.883330 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= 0.546952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223704 6.087283 2 0.439317 11.954423 3 0.546944 14.883099 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 -112.611127483183694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6769 % Double Excitation Contribution (+/-): 0.2250 % / 1.0981 % ||T1||/||T2|| : 8.6361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.954168 | | 3 1 | 2 3 | 32 | | -0.251900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.030607 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023005 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.038886 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.035285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0453 % Double Excitation Contribution (+/-): 0.6714 % / 3.2833 % ||T1||/||T2|| : 4.9282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.937466 | | 3 1 | 2 2 | 17 | | -0.242496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.056801 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.059164 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.085210 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.041270 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.042056 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.064447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196005 Printed all double excitations greater than 0.039773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0543 % Double Excitation Contribution (+/-): 12.9022 % / 68.0434 % ||T1||/||T2|| : 0.4852 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 | 52 | | -0.210501 | | 1 3 | 5 1 | 56 | | 0.089875 | | 3 1 | 1 2 | 16 | | -0.192055 | | 3 1 | 1 3 | 31 | | -0.173202 | | 3 1 | 2 3 | 32 | | -0.210349 | | 4 2 | 1 1 | 46 | | -0.089875 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.445513 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.325441 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.592493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9094 Printed all single excitations greater than 0.087303 Printed all double excitations greater than 0.179940 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= 0.439317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224210 6.101078 2 0.439581 11.961610 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= 0.439581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224210 6.101054 2 0.439583 11.961651 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 -112.718488736383449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6886 % Double Excitation Contribution (+/-): 0.2232 % / 1.0882 % ||T1||/||T2|| : 8.6748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.954140 | | 3 1 | 2 3 | 32 | | -0.252284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.030374 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.038606 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.034974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1684 % Double Excitation Contribution (+/-): 0.6466 % / 3.1851 % ||T1||/||T2|| : 5.0098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.938236 | | 3 1 | 2 2 | 17 | | -0.242448 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.055450 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.057914 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.083497 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.040108 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.040932 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.063258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196131 Printed all double excitations greater than 0.039149 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225098 6.125227 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225096 6.125161 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 -112.932975774398130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7090 % Double Excitation Contribution (+/-): 0.2201 % / 1.0709 % ||T1||/||T2|| : 8.7441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.954091 | | 3 1 | 2 3 | 32 | | -0.252940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029971 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.038148 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.034397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022724 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.701815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3465440686 9.4299437975 2 0.3511191317 9.5544375965 3 0.6149002654 16.7322873724 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.811527250848727 @@ 4 2 -112.806952187777000 @@ 4 3 -112.543171054095438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7007 % Double Excitation Contribution : 7.2993 % ||T1||/||T2|| : 3.5637 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 | 34 | | -0.657662 | | 3 2 | 1 1 | 19 | | 0.657662 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.094123 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.094123 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.094123 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.094123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.192562 Printed all double excitations greater than 0.054034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8311 % Double Excitation Contribution : 10.1689 % ||T1||/||T2|| : 2.9722 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 | 34 | | 0.648570 | | 3 2 | 1 1 | 19 | | 0.648570 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.102780 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.112160 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.099784 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.112160 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.099784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.189559 Printed all double excitations greater than 0.063777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6164 % Double Excitation Contribution : 97.3836 % ||T1||/||T2|| : 0.1639 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 | 34 | | 0.061221 | | 3 2 | 1 1 | 19 | | 0.061222 | | 4 1 | 1 2 | 7 | | -0.038441 | | 4 1 | 1 3 | 13 | | 0.126153 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.231080 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.231080 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.845944 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.213664 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.213664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.032351 Printed all double excitations greater than 0.197366 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= 0.614900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346725 9.434869 2 0.351385 9.561684 3 0.617810 16.811478 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= 0.617810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346719 9.434695 2 0.351377 9.561446 3 0.617716 16.808920 Converged root to diff. 0.000094 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.540354859497569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7962 % Double Excitation Contribution : 7.2038 % ||T1||/||T2|| : 3.5891 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 | 34 | | -0.657993 | | 3 2 | 1 1 | 19 | | 0.657993 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.093182 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.093182 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.093182 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.093182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.192662 Printed all double excitations greater than 0.053680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9516 % Double Excitation Contribution : 10.0484 % ||T1||/||T2|| : 2.9920 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 | 34 | | 0.649001 | | 3 2 | 1 1 | 19 | | 0.649001 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.101764 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.111279 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.099025 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.111279 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.099025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.189686 Printed all double excitations greater than 0.063398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6341 % Double Excitation Contribution : 97.3659 % ||T1||/||T2|| : 0.1645 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 | 34 | | 0.060463 | | 3 2 | 1 1 | 19 | | 0.060463 | | 4 1 | 1 2 | 7 | | -0.038673 | | 4 1 | 1 3 | 13 | | 0.127592 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.229897 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.229897 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.845933 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.214498 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.214498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.032460 Printed all double excitations greater than 0.197348 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= 0.351377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347246 9.449054 2 0.352107 9.581316 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= 0.352107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347245 9.449017 2 0.352105 9.581267 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 -112.805966231860779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0366 % Double Excitation Contribution : 6.9634 % ||T1||/||T2|| : 3.6553 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 | 34 | | -0.658849 | | 3 2 | 1 1 | 19 | | 0.658849 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.090802 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.090802 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.090802 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.090802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.192911 Printed all double excitations greater than 0.052776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2567 % Double Excitation Contribution : 9.7433 % ||T1||/||T2|| : 3.0436 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 | 34 | | 0.650091 | | 3 2 | 1 1 | 19 | | 0.650091 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.099121 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.109044 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.097113 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.109044 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.097113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.190007 Printed all double excitations greater than 0.062429 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347254 9.449264 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 -112.810817254140971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0366 % Double Excitation Contribution : 6.9634 % ||T1||/||T2|| : 3.6553 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 | 34 | | -0.658849 | | 3 2 | 1 1 | 19 | | 0.658849 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.090802 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.090802 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.090802 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.090802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.192911 Printed all double excitations greater than 0.052776 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.671427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3214885193 8.7481476167 2 0.3396572238 9.2425432174 3 0.5725375340 15.5795388128 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.836582800229593 @@ 4 2 -112.818414095655555 @@ 4 3 -112.585533785470233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2894 % Double Excitation Contribution (+/-): 0.1998 % / 1.5108 % ||T1||/||T2|| : 7.5801 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 | 34 | | 0.674434 | | 3 2 | 1 1 | 19 | | 0.674434 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.044559 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.034070 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.044559 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.034070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3687 % Double Excitation Contribution (+/-): 0.2275 % / 2.4038 % ||T1||/||T2|| : 6.0831 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 | 34 | | -0.674274 | | 3 2 | 1 1 | 19 | | 0.674274 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.054942 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.054530 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.037323 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.054530 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.037323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.197351 Printed all double excitations greater than 0.032442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1550 % Double Excitation Contribution (+/-): 7.9794 % / 88.8656 % ||T1||/||T2|| : 0.1805 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 | 34 | | -0.119535 | | 3 2 | 1 1 | 19 | | 0.119535 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.233546 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.248510 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.233546 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.785943 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.218011 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.218011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.035525 Printed all double excitations greater than 0.196820 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= 0.572538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321557 8.750005 2 0.339912 9.249474 3 0.575982 15.673277 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= 0.575982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321563 8.750170 2 0.339915 9.249560 3 0.575867 15.670137 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= 0.575867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321563 8.750164 2 0.339915 9.249557 3 0.575871 15.670243 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 -112.582200480896631 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 : 98.3140 % Double Excitation Contribution (+/-): 0.1989 % / 1.4870 % ||T1||/||T2|| : 7.6363 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 | 34 | | 0.674500 | | 3 2 | 1 1 | 19 | | 0.674500 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.044010 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.033565 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.044010 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.033565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4077 % Double Excitation Contribution (+/-): 0.2261 % / 2.3662 % ||T1||/||T2|| : 6.1299 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 | 34 | | -0.674401 | | 3 2 | 1 1 | 19 | | 0.674401 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.054241 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.053968 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.036867 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.053968 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.036867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0614 % Double Excitation Contribution (+/-): 7.9463 % / 88.9923 % ||T1||/||T2|| : 0.1777 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 | 34 | | -0.117820 | | 3 2 | 1 1 | 19 | | 0.117820 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.232208 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.247935 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.232208 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.786898 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.218966 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.218966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.034994 Printed all double excitations greater than 0.196915 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= 0.339915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321744 8.755095 2 0.340467 9.264571 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= 0.340467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321745 8.755115 2 0.340467 9.264583 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 -112.817604145401120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3624 % Double Excitation Contribution (+/-): 0.1972 % / 1.4404 % ||T1||/||T2|| : 7.7502 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 | 34 | | 0.674649 | | 3 2 | 1 1 | 19 | | 0.674649 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.042914 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.032596 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.042914 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.032596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4852 % Double Excitation Contribution (+/-): 0.2234 % / 2.2914 % ||T1||/||T2|| : 6.2261 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 | 34 | | -0.674658 | | 3 2 | 1 1 | 19 | | 0.674658 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.052837 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.052813 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.036003 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.052813 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.036003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197469 Printed all double excitations greater than 0.031716 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321766 8.755691 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 -112.836305590069301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3652 % Double Excitation Contribution (+/-): 0.1969 % / 1.4379 % ||T1||/||T2|| : 7.7569 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 | 34 | | 0.674663 | | 3 2 | 1 1 | 19 | | 0.674663 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.042858 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.032545 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.042858 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.032545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025572 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7737624957 Total MP2 energy: -113.1364450542 Total CC2 energy: -113.1460110301 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3712626 | 10.10257 | 81482.732 | 96.34 | | ^1A1 | 2 | 0.4787209 | 13.02666 | 105067.092 | 94.37 | | ^1A1 | 3 | 0.5355920 | 14.57420 | 117548.866 | 95.34 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3010131 | 8.19098 | 66064.740 | 99.04 | | ^3A1 | 2 | 0.3321446 | 9.03811 | 72897.317 | 98.90 | | ^3A1 | 3 | 0.4832584 | 13.15013 | 106062.960 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3102847 | 8.44328 | 68099.626 | 95.93 | | ^1B1 | 2 | 0.5060211 | 13.76954 | 111058.802 | 92.45 | | ^1B1 | 3 | 0.5898303 | 16.05010 | 129452.789 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2298279 | 6.25394 | 50441.393 | 99.24 | | ^3B1 | 2 | 0.4420602 | 12.02907 | 97021.004 | 97.99 | | ^3B1 | 3 | 0.5706636 | 15.52855 | 125246.192 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3102847 | 8.44328 | 68099.626 | 95.93 | | ^1B2 | 2 | 0.5060211 | 13.76954 | 111058.802 | 92.45 | | ^1B2 | 3 | 0.5898303 | 16.05010 | 129452.789 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2298279 | 6.25394 | 50441.393 | 99.24 | | ^3B2 | 2 | 0.4420602 | 12.02907 | 97021.004 | 97.99 | | ^3B2 | 3 | 0.5706636 | 15.52855 | 125246.192 | 98.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3594384 | 9.78082 | 78887.605 | 95.93 | | ^1A2 | 2 | 0.3712623 | 10.10256 | 81482.661 | 95.22 | | ^1A2 | 3 | 0.7077535 | 19.25895 | 155333.935 | 93.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3321430 | 9.03807 | 72896.954 | 98.90 | | ^3A2 | 2 | 0.3581413 | 9.74552 | 78602.935 | 98.64 | | ^3A2 | 3 | 0.7048853 | 19.18090 | 154704.439 | 98.10 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7747483819 2 ^1A1 -112.6672901291 3 ^1A1 -112.6104189838 1 ^3A1 -112.8449979244 2 ^3A1 -112.8138664101 3 ^3A1 -112.6627526218 1 ^1B1 -112.8357262991 2 ^1B1 -112.6399898913 3 ^1B1 -112.5561807181 1 ^3B1 -112.9161831308 2 ^3B1 -112.7039508051 3 ^3B1 -112.5753473855 1 ^1B2 -112.8357262991 2 ^1B2 -112.6399898913 3 ^1B2 -112.5561807181 1 ^3B2 -112.9161831308 2 ^3B2 -112.7039508051 3 ^3B2 -112.5753473855 1 ^1A2 -112.7865726511 2 ^1A2 -112.7747487042 3 ^1A2 -112.4382575410 1 ^3A2 -112.8138680640 2 ^3A2 -112.7878697012 3 ^3A2 -112.4411257325 Total SCF energy: -112.7737624957 Total RSTAR energy: -113.1460110301 Total CCSD energy: -113.1377863635 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3517250 | 9.57093 | 77194.722 | 94.13 | | ^1A1 | 2 | 0.4878071 | 13.27391 | 107061.272 | 93.24 | | ^1A1 | 3 | 0.5416202 | 14.73823 | 118871.887 | 93.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2858421 | 7.77816 | 62735.083 | 98.94 | | ^3A1 | 2 | 0.3186401 | 8.67064 | 69933.412 | 98.71 | | ^3A1 | 3 | 0.4849919 | 13.19730 | 106443.420 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3081237 | 8.38447 | 67625.329 | 94.60 | | ^1B1 | 2 | 0.5006354 | 13.62298 | 109876.761 | 85.79 | | ^1B1 | 3 | 0.5845582 | 15.90664 | 128295.685 | 94.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2271783 | 6.18184 | 49859.874 | 98.99 | | ^3B1 | 2 | 0.4429278 | 12.05268 | 97211.415 | 97.84 | | ^3B1 | 3 | 0.5644597 | 15.35973 | 123884.583 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3081237 | 8.38447 | 67625.329 | 94.60 | | ^1B2 | 2 | 0.5006354 | 13.62298 | 109876.761 | 85.79 | | ^1B2 | 3 | 0.5845582 | 15.90664 | 128295.685 | 94.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2271783 | 6.18184 | 49859.874 | 98.99 | | ^3B2 | 2 | 0.4429278 | 12.05268 | 97211.415 | 97.84 | | ^3B2 | 3 | 0.5644597 | 15.35973 | 123884.583 | 98.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3464968 | 9.42866 | 76047.264 | 94.56 | | ^1A2 | 2 | 0.3517242 | 9.57090 | 77194.533 | 92.13 | | ^1A2 | 3 | 0.7018149 | 19.09735 | 154030.562 | 91.15 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3186415 | 8.67068 | 69933.717 | 98.71 | | ^3A2 | 2 | 0.3398176 | 9.24691 | 74581.352 | 98.02 | | ^3A2 | 3 | 0.6714272 | 18.27046 | 147361.239 | 1.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7860613289 2 ^1A1 -112.6499793103 3 ^1A1 -112.5961661888 1 ^3A1 -112.8519442906 2 ^3A1 -112.8191462881 3 ^3A1 -112.6527944536 1 ^1B1 -112.8296626881 2 ^1B1 -112.6371510006 3 ^1B1 -112.5532282047 1 ^3B1 -112.9106080603 2 ^3B1 -112.6948585622 3 ^3B1 -112.5733266673 1 ^1B2 -112.8296626881 2 ^1B2 -112.6371510006 3 ^1B2 -112.5532282047 1 ^3B2 -112.9106080603 2 ^3B2 -112.6948585622 3 ^3B2 -112.5733266673 1 ^1A2 -112.7912895320 2 ^1A2 -112.7860621887 3 ^1A2 -112.4359714766 1 ^3A2 -112.8191449024 2 ^3A2 -112.7979687184 3 ^3A2 -112.4663591515 Total SCF energy: -112.7737624957 Total RSTAR energy: -113.1377863635 Total CC3 energy: -113.1580713195 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3521066 | 9.58131 | 77278.462 | 92.83 | | ^1A1 | 2 | 0.4807340 | 13.08144 | 105508.906 | 90.88 | | ^1A1 | 3 | 0.5322912 | 14.48438 | 116824.411 | 91.06 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2905683 | 7.90677 | 63772.365 | 98.68 | | ^3A1 | 2 | 0.3217608 | 8.75556 | 70618.329 | 98.37 | | ^3A1 | 3 | 0.4751780 | 12.93025 | 104289.515 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3048631 | 8.29575 | 66909.716 | 93.18 | | ^1B1 | 2 | 0.4867460 | 13.24503 | 106828.395 | 75.10 | | ^1B1 | 3 | 0.5836361 | 15.88155 | 128093.318 | 92.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2250955 | 6.12516 | 49402.761 | 98.71 | | ^3B1 | 2 | 0.4395826 | 11.96165 | 96477.224 | 96.17 | | ^3B1 | 3 | 0.5469438 | 14.88310 | 120040.296 | 19.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3048631 | 8.29575 | 66909.716 | 93.18 | | ^1B2 | 2 | 0.4867460 | 13.24503 | 106828.395 | 75.10 | | ^1B2 | 3 | 0.5836361 | 15.88155 | 128093.318 | 92.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2250955 | 6.12516 | 49402.761 | 98.71 | | ^3B2 | 2 | 0.4395826 | 11.96165 | 96477.224 | 96.17 | | ^3B2 | 3 | 0.5469438 | 14.88310 | 120040.296 | 19.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3472541 | 9.44926 | 76213.457 | 93.04 | | ^1A2 | 2 | 0.3521051 | 9.58127 | 77278.134 | 90.26 | | ^1A2 | 3 | 0.6177165 | 16.80892 | 135573.091 | 2.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3217657 | 8.75569 | 70619.414 | 98.37 | | ^3A2 | 2 | 0.3404672 | 9.26458 | 74723.907 | 97.49 | | ^3A2 | 3 | 0.5758708 | 15.67024 | 126389.039 | 3.06 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8059647351 2 ^1A1 -112.6773373669 3 ^1A1 -112.6257801335 1 ^3A1 -112.8675030397 2 ^3A1 -112.8363105346 3 ^3A1 -112.6828933214 1 ^1B1 -112.8532082187 2 ^1B1 -112.6713253333 3 ^1B1 -112.5744352153 1 ^3B1 -112.9329757744 2 ^3B1 -112.7184887364 3 ^3B1 -112.6111274832 1 ^1B2 -112.8532082187 2 ^1B2 -112.6713253333 3 ^1B2 -112.5744352153 1 ^3B2 -112.9329757744 2 ^3B2 -112.7184887364 3 ^3B2 -112.6111274832 1 ^1A2 -112.8108172541 2 ^1A2 -112.8059662319 3 ^1A2 -112.5403548595 1 ^3A2 -112.8363055901 2 ^3A2 -112.8176041454 3 ^3A2 -112.5822004809 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 14704.882 1524.708 Date and time (Linux) : Wed Oct 9 15:44:14 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 5 minutes 6 seconds Total wall time used in DALTON: 25 minutes 25 seconds Date and time (Linux) : Wed Oct 9 15:44:14 2019 Host name : nazare087.cluster