************************************************************************ *************** 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 16:20:13 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.900 ******************************************************************* *********** 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.69707688 Isotope 1 5 : 0.00000000 0.00000000 -1.20292312 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2029231190 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6970768810 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.046179 0.000000 1.000000 0.000000 IC 7.046179 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 71723.84 MHz ( 2.392450 cm-1) @ Nuclear repulsion energy : 23.684210526316 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F 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 0.25907633 0.65850632 2.19654064 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.64 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.17 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 -26.386959 -7.730130 -1.783515 -0.784884 -0.366234 -0.133378 Huckel EWMO eigenvalues for symmetry : 2 -0.797607 -0.242293 Huckel EWMO eigenvalues for symmetry : 3 -0.797607 -0.242293 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:20:14 2019 Host name : nazare076.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 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.708143719 2.65D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.995105 @ MULPOP B 0.27; F -0.27; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.021412069 6.80D-01 -3.13D-01 5 1 1 0 Virial theorem: -V/T = 1.984047 @ MULPOP B -0.13; F 0.13; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.040409601 1.96D-01 -1.90D-02 5 1 1 0 Virial theorem: -V/T = 1.992254 @ MULPOP B -0.20; F 0.20; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.042875672 7.06D-02 -2.47D-03 5 1 1 0 Virial theorem: -V/T = 1.989794 @ MULPOP B -0.18; F 0.18; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.043207454 1.33D-02 -3.32D-04 5 1 1 0 Virial theorem: -V/T = 1.990526 @ MULPOP B -0.19; F 0.19; ----------------------------------------------------------------------------- @ 6 -124.043231295 1.96D-03 -2.38D-05 5 1 1 0 Virial theorem: -V/T = 1.990441 @ MULPOP B -0.19; F 0.19; ----------------------------------------------------------------------------- @ 7 -124.043231874 2.72D-04 -5.79D-07 5 1 1 0 Virial theorem: -V/T = 1.990457 @ MULPOP B -0.19; F 0.19; ----------------------------------------------------------------------------- @ 8 -124.043231883 4.23D-05 -9.04D-09 5 1 1 0 Virial theorem: -V/T = 1.990455 @ MULPOP B -0.19; F 0.19; ----------------------------------------------------------------------------- @ 9 -124.043231883 6.19D-06 -2.42D-10 5 1 1 0 Virial theorem: -V/T = 1.990455 @ MULPOP B -0.19; F 0.19; ----------------------------------------------------------------------------- @ 10 -124.043231883 6.70D-07 -2.84D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.043231882801 6.70D-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 -26.43325810 -7.64866652 -1.85200302 -0.95810158 -0.37387825 0.16117835 0.23646685 0.54313910 0.54562567 0.76273173 0.91162256 0.97215830 1.42847103 1.74308043 1.92944908 2.04967245 2.21243295 2.36680878 2.75428505 3.37625308 3.55455387 4.02036493 4.80343463 6.51614540 7.44486263 2 B1 -0.86113545 0.12460059 0.34731788 0.69419562 0.94800786 1.21258186 1.92283020 2.03345944 2.31656303 2.47709122 3.35214395 4.85128314 7.25522148 7.57986811 9.04904271 9.99724137 3 B2 -0.86113545 0.12460059 0.34731788 0.69419562 0.94800786 1.21258186 1.92283020 2.03345944 2.31656303 2.47709122 3.35214395 4.85128314 7.25522148 7.57986811 9.04904271 9.99724137 4 A2 0.54313910 1.74308043 2.04967245 2.75428505 7.44486263 8.95926851 E(LUMO) : 0.12460059 au (symmetry 3) - E(HOMO) : -0.37387825 au (symmetry 1) ------------------------------------------ gap : 0.49847884 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.387 0.078 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.043231882801 @ Nuclear repulsion: 23.684210526316 @ Electronic energy: -147.727442409116 @ Final gradient norm: 0.000000669777 Date and time (Linux) : Wed Oct 9 16:20:14 2019 Host name : nazare076.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 B :s 0.0016 0.9980 -0.0493 0.0299 0.0017 0.0085 -0.0802 2 B :s 0.0063 0.0058 0.3128 -0.4117 0.7145 -0.0600 0.0349 3 B :s 0.0003 0.0079 -0.0130 0.0049 -0.0376 -0.6463 0.7693 4 B :s -0.0031 -0.0067 -0.1062 0.1700 0.2885 2.8974 -3.4635 5 B :pz 0.0006 0.0305 0.4027 -0.5126 -0.6215 0.2940 -0.1530 6 B :pz 0.0037 -0.0174 -0.1473 0.1744 0.1035 -0.5655 -0.9640 7 B :pz -0.0001 -0.0104 -0.1409 0.1939 0.1190 0.9983 1.0683 8 B :dxx -0.0002 -0.0016 -0.0150 0.0145 0.0071 -0.0743 0.1312 9 B :dyy -0.0002 -0.0016 -0.0150 0.0145 0.0071 -0.0743 0.1312 10 B :dzz 0.0001 0.0036 0.0253 -0.0237 -0.0182 -0.1083 0.0600 11 B :dxx 0.0001 0.0007 -0.0155 0.0143 -0.0051 -0.4704 0.6692 12 B :dyy 0.0001 0.0007 -0.0155 0.0143 -0.0051 -0.4704 0.6692 13 B :dzz 0.0009 0.0016 0.0060 -0.0115 -0.0306 -0.4118 0.6366 14 B :fxxz -0.0002 0.0000 0.0008 -0.0032 -0.0003 0.0490 0.0611 15 B :fyyz -0.0002 0.0000 0.0008 -0.0032 -0.0003 0.0490 0.0611 16 B :fzzz -0.0001 0.0014 0.0103 -0.0107 -0.0044 0.0495 0.0477 17 F :s 0.9943 -0.0019 -0.0094 0.0029 -0.0045 -0.0181 0.0034 18 F :s -0.0183 0.0055 0.9137 0.2672 -0.1371 -0.2473 -0.0642 19 F :s 0.0077 -0.0032 -0.0073 0.0076 0.0049 0.0762 0.0316 20 F :s -0.0062 -0.0007 -0.1826 0.2647 -0.0072 -0.6566 0.0941 21 F :pz -0.0027 -0.0132 -0.2034 0.9474 0.1264 -0.1110 0.0851 22 F :pz 0.0016 0.0163 0.0547 -0.0714 -0.0206 0.0303 -0.1073 23 F :pz 0.0026 0.0039 0.0758 -0.1317 -0.0225 -0.1121 -0.2262 27 F :dxx 0.0031 -0.0022 -0.0033 0.0072 0.0055 0.0519 0.0222 28 F :dyy 0.0031 -0.0022 -0.0033 0.0072 0.0055 0.0519 0.0222 29 F :dzz 0.0028 -0.0024 0.0078 -0.0088 0.0009 0.0832 0.0464 Orbital 8 9 10 11 12 13 14 1 B :s -0.0000 -0.1472 0.0800 -0.3128 -0.2575 0.1786 0.0000 2 B :s -0.0000 -0.7529 0.9173 -1.6774 -1.4700 1.0380 0.0000 3 B :s 0.0000 0.6242 -2.0427 -0.3661 0.6458 -0.6742 0.0000 4 B :s 0.0000 -1.3125 3.7335 1.1741 -1.4449 0.3386 -0.0000 5 B :pz 0.0000 -0.2858 -0.0217 -0.3593 1.8027 2.3134 0.0000 6 B :pz -0.0000 1.8994 -3.2958 -0.4179 -4.7317 -3.6026 0.0000 7 B :pz -0.0000 -0.6143 0.1329 1.0536 -0.1994 -0.2139 -0.0000 8 B :dxx -0.0239 0.0626 -0.2460 -0.0524 0.1178 0.1189 0.1681 9 B :dyy 0.0239 0.0626 -0.2460 -0.0524 0.1178 0.1189 -0.1681 10 B :dzz -0.0000 0.1081 -0.3726 0.0034 -0.0587 -0.4183 0.0000 11 B :dxx 0.5096 0.6792 -1.0309 -0.0103 0.8269 -0.3934 -0.1530 12 B :dyy -0.5096 0.6792 -1.0309 -0.0103 0.8269 -0.3934 0.1530 13 B :dzz 0.0000 -0.0819 -2.3734 0.4301 -0.1023 0.1426 0.0000 14 B :fxxz 0.0191 -0.1284 0.1477 -0.0207 0.3685 0.3433 0.3630 15 B :fyyz -0.0191 -0.1284 0.1477 -0.0207 0.3685 0.3433 -0.3630 16 B :fzzz 0.0000 -0.1682 0.0602 0.0489 0.2640 0.3029 -0.0000 17 F :s 0.0000 -0.0072 -0.0106 -0.0403 0.0941 -0.0174 -0.0000 18 F :s 0.0000 -0.1380 0.1787 0.2287 0.4462 -0.2829 -0.0000 19 F :s -0.0000 0.0218 0.0234 0.4222 0.3073 0.0487 0.0000 20 F :s 0.0000 0.2184 3.8521 -1.8713 -0.0660 -0.2224 -0.0000 21 F :pz -0.0000 0.2161 0.1724 0.0127 0.0713 0.6735 -0.0000 22 F :pz 0.0000 0.1884 -0.2477 0.7329 -1.0351 -0.1044 0.0000 23 F :pz 0.0000 -0.0014 -0.6279 -1.8537 1.1158 -0.7880 0.0000 24 F :dxx 0.0045 0.0033 0.0028 0.0487 0.0138 0.0043 0.0083 25 F :dyy -0.0045 0.0033 0.0028 0.0487 0.0138 0.0043 -0.0083 26 F :dzz -0.0000 0.0020 0.0077 0.0297 0.0291 0.0041 0.0000 27 F :dxx 0.0096 0.0348 -0.0166 0.2964 0.2164 -0.0397 0.1742 28 F :dyy -0.0096 0.0348 -0.0166 0.2964 0.2164 -0.0397 -0.1742 29 F :dzz -0.0000 -0.0677 0.0960 0.3379 0.3836 0.2915 -0.0000 30 F :fxxz -0.0010 -0.0146 0.0076 -0.0453 0.0635 0.0063 0.0055 31 F :fyyz 0.0010 -0.0146 0.0076 -0.0453 0.0635 0.0063 -0.0055 32 F :fzzz 0.0000 -0.0028 0.0014 -0.0517 0.0426 -0.0112 -0.0000 Orbital 15 1 B :s 0.3025 2 B :s 0.3095 3 B :s -4.6236 4 B :s 3.3247 5 B :pz 0.8490 6 B :pz -7.7951 7 B :pz -0.1495 8 B :dxx -0.5396 9 B :dyy -0.5396 10 B :dzz -0.9263 11 B :dxx -1.2189 12 B :dyy -1.2189 13 B :dzz -2.7604 14 B :fxxz 0.3195 15 B :fyyz 0.3195 16 B :fzzz 0.1182 17 F :s -0.2513 18 F :s -1.1207 19 F :s -0.8224 20 F :s 13.5937 21 F :pz 0.0421 22 F :pz -0.8337 23 F :pz -2.6288 24 F :dxx -0.0427 25 F :dyy -0.0427 26 F :dzz -0.0601 27 F :dxx -0.6419 28 F :dyy -0.6419 29 F :dzz -0.5782 30 F :fxxz 0.0331 31 F :fyyz 0.0331 32 F :fzzz 0.0236 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.3847 -0.5728 0.3356 -0.0320 -1.2364 -4.3715 -0.0000 2 B :px 0.1433 0.5414 1.8413 1.1543 1.1689 7.3175 0.0000 3 B :px 0.1185 -0.8669 -1.1529 -0.0395 -0.3089 0.7648 -0.0000 4 B :dxz -0.0464 0.0164 0.0366 -0.0337 -0.1715 0.1454 -0.0000 5 B :dxz -0.0130 -0.0179 -0.1382 1.5832 -0.9154 0.6612 0.0000 6 B :fxxx -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 -0.2040 7 B :fxyy -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 0.6120 8 B :fxzz -0.0135 -0.0397 -0.1160 0.0303 -0.2478 -0.3619 -0.0000 9 F :px -0.9141 0.3181 -0.2160 -0.3094 -0.1874 0.2073 -0.0000 10 F :px -0.0005 -0.0601 0.0101 -0.2278 -0.9967 0.2932 0.0000 11 F :px 0.0404 0.1712 -0.1922 -0.9259 2.4482 -1.5830 0.0000 12 F :dxz 0.0084 0.0018 -0.0102 -0.0130 0.0264 -0.0107 -0.0000 13 F :dxz 0.0242 0.0042 -0.0153 0.0550 -0.0354 0.1974 -0.0000 14 F :fxxx 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 -0.0013 15 F :fxyy 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 0.0040 16 F :fxzz -0.0051 0.0047 -0.0039 0.0131 0.0699 -0.0430 -0.0000 Orbital 8 9 10 11 1 B :px 0.4659 0.3214 -0.1822 1.4070 2 B :px -0.3948 -1.6769 5.4266 -0.3693 3 B :px 0.0557 -0.0038 -0.6357 -0.2550 4 B :dxz -0.8370 -0.4103 -0.1115 1.1621 5 B :dxz 1.0695 -0.5366 0.1926 0.6235 6 B :fxxx 0.0453 0.3383 -0.8209 -0.0008 7 B :fxyy 0.0453 0.3383 -0.8209 -0.0008 8 B :fxzz 0.4485 -0.7408 -0.8743 0.6497 9 F :px 0.3684 -0.0331 0.1571 -1.5452 10 F :px -0.2061 1.2375 0.1323 1.7244 11 F :px -1.2443 0.6488 -0.4103 -1.3796 12 F :dxz 0.0083 0.0394 0.0006 -0.0094 13 F :dxz 0.4129 0.0058 0.1100 1.4598 14 F :fxxx 0.0134 -0.0646 0.0013 -0.1498 15 F :fxyy 0.0134 -0.0646 0.0013 -0.1498 16 F :fxzz 0.0183 -0.0318 0.0025 -0.1715 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.3847 -0.5728 0.3356 -0.0320 -1.2364 -4.3715 0.0000 2 B :py 0.1433 0.5414 1.8413 1.1543 1.1689 7.3175 -0.0000 3 B :py 0.1185 -0.8669 -1.1529 -0.0395 -0.3089 0.7648 -0.0000 4 B :dyz -0.0464 0.0164 0.0366 -0.0337 -0.1715 0.1454 -0.0000 5 B :dyz -0.0130 -0.0179 -0.1382 1.5832 -0.9154 0.6612 -0.0000 6 B :fxxy -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 0.6120 7 B :fyyy -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 -0.2040 8 B :fyzz -0.0135 -0.0397 -0.1160 0.0303 -0.2478 -0.3619 -0.0000 9 F :py -0.9141 0.3181 -0.2160 -0.3094 -0.1874 0.2073 -0.0000 10 F :py -0.0005 -0.0601 0.0101 -0.2278 -0.9967 0.2932 0.0000 11 F :py 0.0404 0.1712 -0.1922 -0.9259 2.4482 -1.5830 0.0000 12 F :dyz 0.0084 0.0018 -0.0102 -0.0130 0.0264 -0.0107 -0.0000 13 F :dyz 0.0242 0.0042 -0.0153 0.0550 -0.0354 0.1974 -0.0000 14 F :fxxy 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 0.0040 15 F :fyyy 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 -0.0013 16 F :fyzz -0.0051 0.0047 -0.0039 0.0131 0.0699 -0.0430 0.0000 Orbital 8 9 10 11 1 B :py 0.4659 0.3214 -0.1822 1.4070 2 B :py -0.3948 -1.6769 5.4266 -0.3693 3 B :py 0.0557 -0.0038 -0.6357 -0.2550 4 B :dyz -0.8370 -0.4103 -0.1115 1.1621 5 B :dyz 1.0695 -0.5366 0.1926 0.6235 6 B :fxxy 0.0453 0.3383 -0.8209 -0.0008 7 B :fyyy 0.0453 0.3383 -0.8209 -0.0008 8 B :fyzz 0.4485 -0.7408 -0.8743 0.6497 9 F :py 0.3684 -0.0331 0.1571 -1.5452 10 F :py -0.2061 1.2375 0.1323 1.7244 11 F :py -1.2443 0.6488 -0.4103 -1.3796 12 F :dyz 0.0083 0.0394 0.0006 -0.0094 13 F :dyz 0.4129 0.0058 0.1100 1.4598 14 F :fxxy 0.0134 -0.0646 0.0013 -0.1498 15 F :fyyy 0.0134 -0.0646 0.0013 -0.1498 16 F :fyzz 0.0183 -0.0318 0.0025 -0.1715 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0477 0.3363 1.0954 0.4002 0.2080 0.1121 2 B :dxy -1.0192 -0.3060 -0.5732 0.0642 -0.0510 0.0740 3 B :fxyz -0.0381 0.7261 -0.4041 0.8089 0.2094 0.2233 4 F :dxy -0.0089 0.0166 -0.0026 0.0101 -0.1911 1.1671 5 F :dxy -0.0193 0.3484 0.0814 -1.1502 -0.0513 -0.7505 6 F :fxyz 0.0020 0.0110 -0.0159 -0.0025 1.0143 0.2161 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:20:14 2019 Host name : nazare076.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 -26.4333 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6487 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 : -124.3566605167274162 Iter. 1: Coupled cluster CC2 energy : -124.3565549071142726 Iter. 2: Coupled cluster CC2 energy : -124.3591636835627838 Iter. 3: Coupled cluster CC2 energy : -124.3597124473100450 Iter. 4: Coupled cluster CC2 energy : -124.3596334451354863 Iter. 5: Coupled cluster CC2 energy : -124.3596323475145340 Iter. 6: Coupled cluster CC2 energy : -124.3596362683299077 Iter. 7: Coupled cluster CC2 energy : -124.3596361286378027 Iter. 8: Coupled cluster CC2 energy : -124.3596360148895315 Iter. 9: Coupled cluster CC2 energy : -124.3596360174707485 CC2 energy converged to within 0.10D-07 is -124.359636017471 Final 2-norm of the CC vector function: 6.69241922D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0432318828 Total MP2 energy: -124.3566605167 Total CC2 energy: -124.3596360175 +--------------------------------------------+ ! 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. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3281523034 8.9294784083 2 0.4021917943 10.9441954421 3 0.6077294176 16.5371586792 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.031483714028809 @@ 1 2 -123.957444223121755 @@ 1 3 -123.751906599826569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3494 % Double Excitation Contribution : 2.6506 % ||T1||/||T2|| : 6.0603 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 | | 0.970780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.074962 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.066123 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.041626 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.037951 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.040186 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.040186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197332 Printed all double excitations greater than 0.032561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9156 % Double Excitation Contribution : 2.0844 % ||T1||/||T2|| : 6.8539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.972649 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.039188 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.084324 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.038291 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.038291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197905 Printed all double excitations greater than 0.028875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2184 % Double Excitation Contribution : 4.7816 % ||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 | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.688948 | | 2 2 | 1 1 | 82 | | -0.440737 | | 2 2 | 2 1 | 83 | | 0.200513 | | 3 3 | 1 1 | 97 | | 0.440737 | | 3 3 | 2 1 | 98 | | -0.200513 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 3 3 3 | 58 57 | 1710 | -0.049806 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.070184 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.059090 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.070184 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.059090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195160 Printed all double excitations greater than 0.043734 -------------------------- 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. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2957773434 8.0485109317 2 0.3456111113 9.4045567360 3 0.5677223522 15.4485110497 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.063858674076840 @@ 1 2 -124.014024906199040 @@ 1 3 -123.791913665291574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4622 % Double Excitation Contribution (+/-): 0.1132 % / 0.4245 % ||T1||/||T2|| : 13.5998 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 | | 0.962267 | | 1 1 | 4 3 | 58 | | 0.217623 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.029593 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.026937 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.018066 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.018066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6904 % Double Excitation Contribution (+/-): 0.0438 % / 0.2657 % ||T1||/||T2|| : 17.9452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.977590 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.025832 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.013576 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.014878 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.015311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199690 Printed all double excitations greater than 0.011128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9839 % Double Excitation Contribution (+/-): 0.4337 % / 0.5825 % ||T1||/||T2|| : 9.8698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | -0.499834 | | 2 2 | 1 1 | 82 | | -0.524987 | | 2 2 | 2 1 | 83 | | 0.266052 | | 3 3 | 1 1 | 97 | | -0.524987 | | 3 3 | 2 1 | 98 | | 0.266052 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.031458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020161 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2695195416 7.3339997986 2 0.4325902622 11.7713798295 3 0.6800465731 18.5050085812 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.090116475870943 @@ 2 2 -123.927045755295325 @@ 2 3 -123.679589444374770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1027 % Double Excitation Contribution : 2.8973 % ||T1||/||T2|| : 5.7892 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 | | 0.959570 | | 2 1 | 2 3 | 32 | | -0.202885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.064382 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.056331 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.042939 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062513 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.042939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1941 % Double Excitation Contribution : 2.8059 % ||T1||/||T2|| : 5.8855 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 | | 0.203487 | | 2 1 | 2 3 | 32 | | 0.954104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.062214 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.097609 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.039424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197174 Printed all double excitations greater than 0.033502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7620 % Double Excitation Contribution : 5.2380 % ||T1||/||T2|| : 4.2534 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 | | -0.209595 | | 2 1 | 1 2 | 16 | | -0.875291 | | 2 1 | 2 2 | 17 | | 0.341634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.078383 | | 2 1 1 1 | 2 23 3 1 | 32 23 | 1748 | -0.048493 | | 1 1 2 1 | 17 22 1 1 | 62 22 | 1700 | -0.046624 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194692 Printed all double excitations greater than 0.045773 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1675622681 4.5596012575 2 0.3993687254 10.8673758293 3 0.6611213279 17.9900264625 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.192073749327392 @@ 2 2 -123.960267292035212 @@ 2 3 -123.698514689584599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7007 % Double Excitation Contribution (+/-): 0.0580 % / 0.2414 % ||T1||/||T2|| : 18.2501 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 | | 0.880334 | | 2 1 | 2 3 | 32 | | -0.466624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.015316 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018164 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.011683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199700 Printed all double excitations greater than 0.010942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5223 % Double Excitation Contribution (+/-): 0.0732 % / 0.4045 % ||T1||/||T2|| : 14.4338 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 | | 0.461419 | | 2 1 | 2 3 | 32 | | 0.877371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.017836 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.014732 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.016146 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.023844 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.024034 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.018496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199522 Printed all double excitations greater than 0.013823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2450 % Double Excitation Contribution (+/-): 0.5692 % / 1.1858 % ||T1||/||T2|| : 7.4820 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 | | -0.219972 | | 2 1 | 1 2 | 16 | | -0.865540 | | 2 1 | 2 2 | 17 | | 0.398361 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.031029 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.029235 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.033477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198237 Printed all double excitations greater than 0.026495 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2695195416 7.3339997986 2 0.4325902622 11.7713798295 3 0.6800465731 18.5050085812 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.090116475870929 @@ 3 2 -123.927045755295339 @@ 3 3 -123.679589444374756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1027 % Double Excitation Contribution : 2.8973 % ||T1||/||T2|| : 5.7892 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 | | 0.959570 | | 3 1 | 2 3 | 32 | | -0.202885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.064382 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.056331 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.042939 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062513 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.042939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1941 % Double Excitation Contribution : 2.8059 % ||T1||/||T2|| : 5.8855 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 | | 0.203487 | | 3 1 | 2 3 | 32 | | 0.954104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.062214 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.097609 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | -0.039424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197174 Printed all double excitations greater than 0.033502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7620 % Double Excitation Contribution : 5.2380 % ||T1||/||T2|| : 4.2534 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 | | -0.209595 | | 3 1 | 1 2 | 16 | | -0.875291 | | 3 1 | 2 2 | 17 | | 0.341634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069099 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.078383 | | 4 1 2 1 | 2 23 1 1 | 47 23 | 1763 | -0.048493 | | 1 1 3 1 | 11 22 1 1 | 62 22 | 1700 | -0.046624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194692 Printed all double excitations greater than 0.045773 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1675622681 4.5596012575 2 0.3993687254 10.8673758293 3 0.6611213279 17.9900264625 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.192073749327392 @@ 3 2 -123.960267292035226 @@ 3 3 -123.698514689584599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7007 % Double Excitation Contribution (+/-): 0.0580 % / 0.2414 % ||T1||/||T2|| : 18.2501 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 | | 0.880334 | | 3 1 | 2 3 | 32 | | -0.466624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.015316 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018164 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.011683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199700 Printed all double excitations greater than 0.010942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5223 % Double Excitation Contribution (+/-): 0.0732 % / 0.4045 % ||T1||/||T2|| : 14.4338 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 | | 0.461419 | | 3 1 | 2 3 | 32 | | 0.877371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.017836 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.014732 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.016146 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.023844 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.024034 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.018496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199522 Printed all double excitations greater than 0.013823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2450 % Double Excitation Contribution (+/-): 0.5692 % / 1.1858 % ||T1||/||T2|| : 7.4820 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 | | -0.219972 | | 3 1 | 1 2 | 16 | | -0.865540 | | 3 1 | 2 2 | 17 | | 0.398361 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.033477 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.031029 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.029235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198237 Printed all double excitations greater than 0.026495 ******************************************************************************* -------------------------- 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. 13 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6077291312 16.5371508856 2 0.6091624052 16.5761522536 3 0.6138450328 16.7035730322 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.751906886237421 @@ 4 2 -123.750473612291856 @@ 4 3 -123.745790984695773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8850 % Double Excitation Contribution : 6.1150 % ||T1||/||T2|| : 3.9183 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 | | 0.437718 | | 2 3 | 2 1 | 35 | | -0.199134 | | 3 2 | 1 1 | 19 | | 0.437718 | | 3 2 | 2 1 | 20 | | -0.199134 | | 4 1 | 1 3 | 13 | | 0.683993 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.139357 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.058685 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.058685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.193789 Printed all double excitations greater than 0.049457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5761 % Double Excitation Contribution : 4.4239 % ||T1||/||T2|| : 4.6481 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 | | -0.627157 | | 2 3 | 2 1 | 35 | | 0.276789 | | 3 2 | 1 1 | 19 | | 0.627157 | | 3 2 | 2 1 | 20 | | -0.276789 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.048442 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.048442 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.048442 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.048442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7615 % Double Excitation Contribution : 4.2385 % ||T1||/||T2|| : 4.7532 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 | | -0.458272 | | 3 2 | 1 1 | 19 | | -0.458272 | | 4 1 | 1 3 | 13 | | 0.678522 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.080616 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.042696 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | -0.049414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.195716 Printed all double excitations greater than 0.041175 ******************************************************************************* -------------------------- 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. 13 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5762785837 15.6813379536 2 0.6070992478 16.5200108846 3 0.6081533942 16.5486956691 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.783357433750481 @@ 4 2 -123.752536769701280 @@ 4 3 -123.751482623235702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2169 % Double Excitation Contribution (+/-): 0.2090 % / 0.5741 % ||T1||/||T2|| : 11.2558 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 | | -0.424514 | | 2 3 | 2 1 | 35 | | 0.202929 | | 3 2 | 1 1 | 19 | | -0.424514 | | 3 2 | 2 1 | 20 | | 0.202929 | | 4 1 | 1 3 | 13 | | 0.732192 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 6 1 3 3 | 36 31 | (-) 2376 | -0.004696 | | 3 2 1 1 | 6 2 3 3 | 36 32 | (-) 2454 | 0.004177 | | 3 2 1 1 | 1 6 3 3 | 31 36 | (-) 2761 | 0.004696 | | 3 2 1 1 | 2 6 3 3 | 32 36 | (-) 2762 | -0.004177 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.007599 | | 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | 0.004906 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.003829 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (+) 2413 | -0.005918 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (+) 2491 | 0.007012 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 3541 | -0.005918 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (+) 3542 | 0.007012 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.003829 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.007599 | | 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | 0.004906 | | 4 1 1 1 | 1 3 1 2 | 1 30 | (-) 7477 | 0.004560 | | 4 1 1 1 | 2 3 1 2 | 2 30 | (-) 7478 | 0.006183 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.004775 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.005044 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | -0.005392 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | 0.006176 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | -0.004153 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | 0.004927 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.006890 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.006994 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.015350 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.009167 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.009312 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.004939 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.005054 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | 0.005056 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | 0.005786 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.004404 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.006890 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.006994 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.013438 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.008334 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.008373 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | 0.008365 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | -0.003843 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.015350 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.009167 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.009312 | | 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | -0.003944 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.005152 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.005902 | | 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | -0.004541 | | 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.007843 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | 0.009884 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | -0.004781 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.013438 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.008334 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.008478 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.008373 | | 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | -0.003944 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.005774 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | -0.005548 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.003742 | | 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.004435 | | 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | -0.004087 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.007212 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.005226 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.004999 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.003951 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.003688 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.009479 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.006404 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.004390 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.004442 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | -0.004392 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | 0.003772 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | 0.009884 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | -0.004781 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.005774 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | -0.005548 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.003742 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.015544 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.015600 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.014243 | | 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.006147 | | 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.004541 | | 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.007843 | | 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.004435 | | 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | -0.004087 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.007212 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.005226 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.004999 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.003951 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.003688 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.009479 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.006404 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.004390 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.004442 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | -0.004392 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | 0.003772 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | -0.008422 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | 0.008365 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | 0.003861 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | -0.003843 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.005152 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.005902 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (+) 8292 | 0.003540 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.004775 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.005044 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | -0.005392 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | 0.006176 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | -0.004153 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | 0.004927 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.004939 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.005054 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.005056 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | 0.005786 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004404 | | 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | -0.003861 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.008478 | | 3 2 2 2 | 14 2 1 1 | 32 83 | (+) 10052 | -0.003540 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | 0.008422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.003540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0219 % Double Excitation Contribution (+/-): 0.2218 % / 0.7563 % ||T1||/||T2|| : 10.0619 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 | | 0.467423 | | 2 3 | 2 1 | 35 | | -0.213380 | | 3 2 | 1 1 | 19 | | 0.467423 | | 3 2 | 2 1 | 20 | | -0.213380 | | 4 1 | 1 3 | 13 | | 0.669757 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.007235 | | 3 2 1 1 | 6 1 3 3 | 36 31 | (-) 2376 | -0.004305 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.007235 | | 3 2 1 1 | 1 6 3 3 | 31 36 | (-) 2761 | 0.004305 | | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.004627 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.006772 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.004255 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.014657 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.009936 | | 1 2 3 1 | 24 2 1 3 | 75 32 | (-) 2493 | 0.003960 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.014657 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.009936 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.004255 | | 3 1 1 2 | 2 3 3 1 | 32 48 | (-) 3698 | -0.003960 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.004627 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.006772 | | 4 1 1 1 | 1 3 1 2 | 1 30 | (-) 7477 | 0.004305 | | 4 1 1 1 | 2 3 1 2 | 2 30 | (-) 7478 | 0.005756 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.005399 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.005704 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | 0.006064 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | -0.006928 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | 0.004678 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | -0.005546 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | 0.007680 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | -0.007792 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.017321 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.010304 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.010443 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.005149 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.005633 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.004009 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.006492 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.005725 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.004013 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | 0.007680 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | -0.007792 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.015183 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.009377 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.009401 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.009404 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.004277 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.017321 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.010304 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.010443 | | 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | 0.004222 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.005480 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.006458 | | 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.004518 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.011093 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.005318 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.015183 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.009377 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.009594 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.009401 | | 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | 0.004222 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.006123 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.006021 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.003969 | | 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | -0.004944 | | 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | 0.004540 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.005583 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.004716 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.004323 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.005704 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.004182 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | 0.007938 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.005359 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.005534 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | 0.004077 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.003975 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.011093 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.005318 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.006123 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.006021 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.003969 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.014770 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.014835 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.013380 | | 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.005755 | | 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.004518 | | 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | -0.004944 | | 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | 0.004540 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.005583 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.004716 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.004323 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.005704 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.004182 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | 0.007938 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.005359 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.005534 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | 0.004077 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.003975 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.009519 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.009404 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | -0.004187 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004277 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.005480 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.006458 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.005399 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.005704 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | 0.006064 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | -0.006928 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | 0.004678 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | -0.005546 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.005149 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.005633 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.004009 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.006492 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.005725 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.004013 | | 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | 0.004187 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.009594 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.009519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.003956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3913 % Double Excitation Contribution (+/-): 0.4030 % / 1.2056 % ||T1||/||T2|| : 7.8207 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 | | -0.636635 | | 2 3 | 2 1 | 35 | | 0.279967 | | 3 2 | 1 1 | 19 | | 0.636635 | | 3 2 | 2 1 | 20 | | -0.279967 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.027468 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.027468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025367 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 : -124.3596360174707485 Iter. 1: Coupled cluster CCSD energy : -124.3619973800954028 Iter. 2: Coupled cluster CCSD energy : -124.3689160688297619 Iter. 3: Coupled cluster CCSD energy : -124.3688974994543770 Iter. 4: Coupled cluster CCSD energy : -124.3686958055371719 Iter. 5: Coupled cluster CCSD energy : -124.3687270474509035 Iter. 6: Coupled cluster CCSD energy : -124.3687175195434236 Iter. 7: Coupled cluster CCSD energy : -124.3687182715155330 Iter. 8: Coupled cluster CCSD energy : -124.3687184874944052 Iter. 9: Coupled cluster CCSD energy : -124.3687184984203355 Iter. 10: Coupled cluster CCSD energy : -124.3687184708887656 Iter. 11: Coupled cluster CCSD energy : -124.3687184735111231 CCSD energy converged to within 0.10D-07 is -124.368718473511 Final 2-norm of the CC vector function: 4.71451961D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0432318828 Total RSTAR energy: -124.3596360175 Total CCSD energy: -124.3687184735 +--------------------------------------------+ ! 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 0.3285820922 8.9411735558 2 0.3977109359 10.8222650816 3 0.5003048162 13.6139865769 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.040136381294062 @@ 1 2 -123.971007537597586 @@ 1 3 -123.868413657266899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5331 % Double Excitation Contribution : 4.4669 % ||T1||/||T2|| : 4.6246 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 | | 0.962707 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088155 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.085795 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.079113 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.044893 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.051758 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.051758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195482 Printed all double excitations greater than 0.042270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9406 % Double Excitation Contribution : 5.0594 % ||T1||/||T2|| : 4.3319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.958505 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.060555 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.117983 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.076326 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.058307 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.076326 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.058307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194875 Printed all double excitations greater than 0.044986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.2952 % Double Excitation Contribution : 65.7048 % ||T1||/||T2|| : 0.7225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | -0.533891 | | 2 2 | 1 1 | 82 | | 0.146198 | | 3 3 | 1 1 | 97 | | -0.146198 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.358226 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.426100 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.358226 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.426100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.117124 Printed all double excitations greater than 0.162117 -------------------------- 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 0.2987438762 8.1292343965 2 0.3498058576 9.5187015914 3 0.5673692214 15.4389018715 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.069974597278645 @@ 1 2 -124.018912615862220 @@ 1 3 -123.801349252145911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0918 % Double Excitation Contribution (+/-): 0.1299 % / 0.7783 % ||T1||/||T2|| : 10.4455 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 | | 0.963891 | | 1 1 | 4 3 | 58 | | 0.213055 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039418 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.037743 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024300 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3710 % Double Excitation Contribution (+/-): 0.0457 % / 0.5832 % ||T1||/||T2|| : 12.5696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.979190 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037273 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.025010 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019077 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021258 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.021974 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.021974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6451 % Double Excitation Contribution (+/-): 0.4791 % / 0.8759 % ||T1||/||T2|| : 8.5326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | -0.414496 | | 2 2 | 1 1 | 82 | | -0.549228 | | 2 2 | 2 1 | 83 | | 0.287033 | | 3 3 | 1 1 | 97 | | -0.549228 | | 3 3 | 2 1 | 98 | | 0.287033 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.027286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023280 ******************************************************************************* -------------------------- 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 0.2680977024 7.2953095871 2 0.4291300798 11.6772234765 3 0.6491141940 17.6632957290 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.100620771064015 @@ 2 2 -123.939588393748195 @@ 2 3 -123.719604279514641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8170 % Double Excitation Contribution : 5.1830 % ||T1||/||T2|| : 4.2771 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 | | 0.947829 | | 2 1 | 2 3 | 32 | | -0.201939 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089894 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.074466 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.054994 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.096236 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.054994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194748 Printed all double excitations greater than 0.045533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9941 % Double Excitation Contribution : 7.0059 % ||T1||/||T2|| : 3.6433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.933862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.076024 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.180128 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.063665 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.064385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.192867 Printed all double excitations greater than 0.052937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.4294 % Double Excitation Contribution : 76.5706 % ||T1||/||T2|| : 0.5532 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 | | 0.380278 | | 2 1 | 3 3 | 33 | | 0.275945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.629713 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.519847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.096808 Printed all double excitations greater than 0.175009 ******************************************************************************* -------------------------- 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 0.1717603232 4.6738361459 2 0.4005499944 10.8995197942 3 0.6449502623 17.5499893848 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.196958150338958 @@ 2 2 -123.968168479065554 @@ 2 3 -123.723768211172199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4794 % Double Excitation Contribution (+/-): 0.0617 % / 0.4589 % ||T1||/||T2|| : 13.8230 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 | | 0.880177 | | 2 1 | 2 3 | 32 | | -0.464603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024622 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026061 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0262 % Double Excitation Contribution (+/-): 0.0862 % / 0.8876 % ||T1||/||T2|| : 10.0842 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 | | 0.456722 | | 2 1 | 2 3 | 32 | | 0.877205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023373 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022449 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.024326 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.041455 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038511 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.033175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.3202 % Double Excitation Contribution (+/-): 0.3961 % / 45.2837 % ||T1||/||T2|| : 1.0905 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 | | -0.717560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.509063 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.150972 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.383335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.147404 Printed all double excitations greater than 0.135174 ******************************************************************************* -------------------------- 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 0.2680977024 7.2953095871 2 0.4291300798 11.6772234765 3 0.6491141940 17.6632957290 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.100620771064015 @@ 3 2 -123.939588393748238 @@ 3 3 -123.719604279514641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8170 % Double Excitation Contribution : 5.1830 % ||T1||/||T2|| : 4.2771 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 | | 0.947829 | | 3 1 | 2 3 | 32 | | -0.201939 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089894 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.074466 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.054994 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.096236 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.054994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194748 Printed all double excitations greater than 0.045533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9941 % Double Excitation Contribution : 7.0059 % ||T1||/||T2|| : 3.6433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.933862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.076024 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.180128 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.063665 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | -0.064385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.192867 Printed all double excitations greater than 0.052937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.4294 % Double Excitation Contribution : 76.5706 % ||T1||/||T2|| : 0.5532 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 | | 0.380278 | | 3 1 | 3 3 | 33 | | 0.275945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.629713 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.519847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.096808 Printed all double excitations greater than 0.175009 ******************************************************************************* -------------------------- 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 0.1717603232 4.6738361459 2 0.4005499944 10.8995197942 3 0.6449502623 17.5499893848 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.196958150338958 @@ 3 2 -123.968168479065582 @@ 3 3 -123.723768211172199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4794 % Double Excitation Contribution (+/-): 0.0617 % / 0.4589 % ||T1||/||T2|| : 13.8230 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 | | 0.880177 | | 3 1 | 2 3 | 32 | | -0.464603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024622 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026061 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0262 % Double Excitation Contribution (+/-): 0.0862 % / 0.8876 % ||T1||/||T2|| : 10.0842 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 | | 0.456722 | | 3 1 | 2 3 | 32 | | 0.877205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023373 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022449 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.024326 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.041455 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038511 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.033175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.3202 % Double Excitation Contribution (+/-): 0.3961 % / 45.2837 % ||T1||/||T2|| : 1.0905 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 | | -0.717560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.509063 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.150972 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.383335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.147404 Printed all double excitations greater than 0.135174 ******************************************************************************* -------------------------- 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 0.5003068322 13.6140414348 2 0.6097004340 16.5907927639 3 0.6138460388 16.7036004072 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.868411641277476 @@ 4 2 -123.759018039461807 @@ 4 3 -123.754872434725684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9807 % Double Excitation Contribution : 73.0193 % ||T1||/||T2|| : 0.6079 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 | | -0.129672 | | 3 2 | 1 1 | 19 | | -0.129672 | | 4 1 | 1 3 | 13 | | -0.473547 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.635437 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.377947 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.377947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.103886 Printed all double excitations greater than 0.170903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9221 % Double Excitation Contribution : 6.0779 % ||T1||/||T2|| : 3.9310 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 | | -0.616558 | | 2 3 | 2 1 | 35 | | 0.283267 | | 3 2 | 1 1 | 19 | | 0.616558 | | 3 2 | 2 1 | 20 | | -0.283267 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.064740 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.064740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.193827 Printed all double excitations greater than 0.049307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4010 % Double Excitation Contribution : 5.5990 % ||T1||/||T2|| : 4.1061 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 | | -0.569718 | | 2 3 | 2 1 | 35 | | 0.255314 | | 3 2 | 1 1 | 19 | | -0.569718 | | 3 2 | 2 1 | 20 | | 0.255314 | | 4 1 | 1 3 | 13 | | 0.388888 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.047680 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.047680 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | -0.047526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194320 Printed all double excitations greater than 0.047325 ******************************************************************************* -------------------------- 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 0.5088808804 13.8473531549 2 0.5775314882 15.7154312178 3 0.6047984858 16.4574039661 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.859837593066388 @@ 4 2 -123.791186985345632 @@ 4 3 -123.763919987734710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3765 % Double Excitation Contribution (+/-): 0.5022 % / 76.1213 % ||T1||/||T2|| : 0.5523 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 | | 0.307510 | | 2 3 | 2 1 | 35 | | -0.144465 | | 3 2 | 1 1 | 19 | | -0.307510 | | 3 2 | 2 1 | 20 | | 0.144465 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.649762 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.384586 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.384586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.096699 Printed all double excitations greater than 0.175070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8897 % Double Excitation Contribution (+/-): 0.2322 % / 0.8781 % ||T1||/||T2|| : 9.4375 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 | | -0.420209 | | 2 3 | 2 1 | 35 | | 0.211996 | | 3 2 | 1 1 | 19 | | -0.420209 | | 3 2 | 2 1 | 20 | | 0.211996 | | 4 1 | 1 3 | 13 | | 0.728691 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.025752 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.026143 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.026171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0922 % Double Excitation Contribution (+/-): 0.2061 % / 1.7018 % ||T1||/||T2|| : 7.1705 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 | | 0.466119 | | 2 3 | 2 1 | 35 | | -0.216628 | | 3 2 | 1 1 | 19 | | 0.466119 | | 3 2 | 2 1 | 20 | | -0.216628 | | 4 1 | 1 3 | 13 | | 0.660894 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.049989 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.049989 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.028430 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.027788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027625 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 : -124.3687184735111231 Iter. 1: Coupled cluster CC3 energy : -124.3782392997770927 Iter. 2: Coupled cluster CC3 energy : -124.3781413285855280 Iter. 3: Coupled cluster CC3 energy : -124.3785073297119368 Iter. 4: Coupled cluster CC3 energy : -124.3785787811569747 Iter. 5: Coupled cluster CC3 energy : -124.3785675300116367 Iter. 6: Coupled cluster CC3 energy : -124.3785680448215771 Iter. 7: Coupled cluster CC3 energy : -124.3785683446494374 Iter. 8: Coupled cluster CC3 energy : -124.3785682341501797 Iter. 9: Coupled cluster CC3 energy : -124.3785682461210200 Iter. 10: Coupled cluster CC3 energy : -124.3785682426725856 CC3 energy converged to within 0.10D-07 is -124.378568242673 Final 2-norm of the CC vector function: 1.85489675D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0432318828 Total RSTAR energy: -124.3687184735 Total CC3 energy: -124.3785682427 +--------------------------------------------+ ! 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= 0.500305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3245239064 8.8307447017 2 0.3955809253 10.7643045451 3 0.4720540744 12.8452447868 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.054044336295917 @@ 1 2 -123.982987317348048 @@ 1 3 -123.906514168257615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7528 % Double Excitation Contribution : 5.2472 % ||T1||/||T2|| : 4.2494 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 | | 0.958900 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097885 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089254 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.081478 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048213 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060954 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1330 % Double Excitation Contribution : 5.8670 % ||T1||/||T2|| : 4.0056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.955548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062680 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.120974 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.089359 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.062491 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.089359 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.062491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194044 Printed all double excitations greater than 0.048444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.0437 % Double Excitation Contribution : 74.9563 % ||T1||/||T2|| : 0.5780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | -0.455184 | | 2 2 | 1 1 | 82 | | 0.124874 | | 3 3 | 1 1 | 97 | | -0.124874 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.388494 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.452764 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.388494 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.452764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.100087 Printed all double excitations greater than 0.173155 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= 0.472054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324599 8.832790 2 0.395617 10.765291 3 0.472313 12.852295 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= 0.472313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324599 8.832776 2 0.395617 10.765284 3 0.472311 12.852242 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.906257038371194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7605 % Double Excitation Contribution : 5.2395 % ||T1||/||T2|| : 4.2527 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 | | 0.958939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097765 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089207 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.081475 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048176 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060880 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194690 Printed all double excitations greater than 0.045780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1376 % Double Excitation Contribution : 5.8624 % ||T1||/||T2|| : 4.0072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.955554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062660 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.120936 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.089314 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.062477 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.089314 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.062477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194049 Printed all double excitations greater than 0.048425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1019 % Double Excitation Contribution : 74.8981 % ||T1||/||T2|| : 0.5789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | -0.455771 | | 2 2 | 1 1 | 82 | | 0.124939 | | 3 3 | 1 1 | 97 | | -0.124939 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.388222 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.452675 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.388222 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.452675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.100204 Printed all double excitations greater than 0.173087 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= 0.395617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324792 8.838033 2 0.395713 10.767895 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.982855369910951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7845 % Double Excitation Contribution : 5.2155 % ||T1||/||T2|| : 4.2631 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 | | 0.959057 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097441 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089074 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.081406 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048088 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060617 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.194715 Printed all double excitations greater than 0.045675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1599 % Double Excitation Contribution : 5.8401 % ||T1||/||T2|| : 4.0153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.955626 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062580 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.120838 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.089014 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.062374 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.089014 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.062374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194072 Printed all double excitations greater than 0.048333 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.324792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324962 8.842658 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.324962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324961 8.842649 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 -124.053606847864586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8045 % Double Excitation Contribution : 5.1955 % ||T1||/||T2|| : 4.2717 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 | | 0.959159 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097172 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.088965 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.081367 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048010 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060401 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.194735 Printed all double excitations greater than 0.045587 -------------------------- 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= 0.567369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2949031045 8.0247216822 2 0.3491841766 9.5017847891 3 0.5662878988 15.4094775882 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.083665138137548 @@ 1 2 -124.029384066085640 @@ 1 3 -123.812280343853431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9181 % Double Excitation Contribution (+/-): 0.1616 % / 0.9202 % ||T1||/||T2|| : 9.5621 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 | | 0.964499 | | 1 1 | 4 3 | 58 | | 0.209648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041740 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039354 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028645 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2793 % Double Excitation Contribution (+/-): 0.0563 % / 0.6644 % ||T1||/||T2|| : 11.7370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.980647 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039392 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.025382 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019893 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021237 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.024156 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.024156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1876 % Double Excitation Contribution (+/-): 0.6798 % / 1.1326 % ||T1||/||T2|| : 7.3604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | -0.440639 | | 2 2 | 1 1 | 82 | | -0.539656 | | 2 2 | 2 1 | 83 | | 0.282986 | | 3 3 | 1 1 | 97 | | -0.539656 | | 3 3 | 2 1 | 98 | | 0.282986 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027605 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027605 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.035688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026925 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= 0.566288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294905 8.024772 2 0.349185 9.501799 3 0.566286 15.409428 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.812282163302797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9181 % Double Excitation Contribution (+/-): 0.1616 % / 0.9202 % ||T1||/||T2|| : 9.5621 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 | | 0.964498 | | 1 1 | 4 3 | 58 | | 0.209648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041740 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039354 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028645 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2793 % Double Excitation Contribution (+/-): 0.0563 % / 0.6644 % ||T1||/||T2|| : 11.7370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.980647 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039392 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.025382 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019893 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021237 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.024156 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.024156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1876 % Double Excitation Contribution (+/-): 0.6798 % / 1.1326 % ||T1||/||T2|| : 7.3604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | -0.440639 | | 2 2 | 1 1 | 82 | | -0.539656 | | 2 2 | 2 1 | 83 | | 0.282986 | | 3 3 | 1 1 | 97 | | -0.539656 | | 3 3 | 2 1 | 98 | | 0.282986 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027605 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027605 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.035688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026925 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= 0.349185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295422 8.038855 2 0.349364 9.506684 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= 0.349364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295422 8.038848 2 0.349364 9.506681 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 -124.029204116151419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9313 % Double Excitation Contribution (+/-): 0.1594 % / 0.9093 % ||T1||/||T2|| : 9.6213 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 | | 0.964436 | | 1 1 | 4 3 | 58 | | 0.209943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041509 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039254 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028324 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2857 % Double Excitation Contribution (+/-): 0.0555 % / 0.6588 % ||T1||/||T2|| : 11.7895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.980515 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039221 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.025359 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019832 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021229 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.024032 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.024032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016904 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295537 8.041962 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295537 8.041958 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.083031707416723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9338 % Double Excitation Contribution (+/-): 0.1589 % / 0.9073 % ||T1||/||T2|| : 9.6328 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 | | 0.964443 | | 1 1 | 4 3 | 58 | | 0.209965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041464 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039222 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028270 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020651 ******************************************************************************* -------------------------- 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= 0.649114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2655984841 7.2273023965 2 0.4266986105 11.6110598314 3 0.6126235209 16.6703340038 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.112969758568923 @@ 2 2 -123.951869632202261 @@ 2 3 -123.765944721754607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1391 % Double Excitation Contribution : 5.8609 % ||T1||/||T2|| : 4.0078 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 | | 0.945448 | | 2 1 | 2 3 | 32 | | -0.196686 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.100035 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077342 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.056783 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.100191 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194051 Printed all double excitations greater than 0.048418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7571 % Double Excitation Contribution : 8.2429 % ||T1||/||T2|| : 3.3364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.928667 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087366 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.197002 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.073162 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.066855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191580 Printed all double excitations greater than 0.057421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3990 % Double Excitation Contribution : 88.6010 % ||T1||/||T2|| : 0.3587 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 | | 0.226116 | | 2 1 | 1 3 | 31 | | 0.074793 | | 2 1 | 3 3 | 33 | | 0.231434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.696364 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.547686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.067525 Printed all double excitations greater than 0.188256 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= 0.612624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265675 7.229387 2 0.426768 11.612940 3 0.613162 16.684981 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= 0.613162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265674 7.229360 2 0.426767 11.612915 3 0.613154 16.684770 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.765414208723683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1479 % Double Excitation Contribution : 5.8521 % ||T1||/||T2|| : 4.0110 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 | | 0.945483 | | 2 1 | 2 3 | 32 | | -0.196733 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.099881 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077295 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.056756 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.100147 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194060 Printed all double excitations greater than 0.048382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7726 % Double Excitation Contribution : 8.2274 % ||T1||/||T2|| : 3.3398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.928740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087144 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.196812 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.073120 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.066834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4783 % Double Excitation Contribution : 88.5217 % ||T1||/||T2|| : 0.3601 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 | | 0.227079 | | 2 1 | 1 3 | 31 | | 0.074859 | | 2 1 | 3 3 | 33 | | 0.232118 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.695656 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.547754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.067759 Printed all double excitations greater than 0.188172 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= 0.426767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266034 7.239163 2 0.427090 11.621707 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= 0.427090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266034 7.239148 2 0.427089 11.621694 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.951478824624218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1919 % Double Excitation Contribution : 5.8081 % ||T1||/||T2|| : 4.0271 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 | | 0.945671 | | 2 1 | 2 3 | 32 | | -0.196960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.099184 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077138 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.056633 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.099966 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194105 Printed all double excitations greater than 0.048200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8571 % Double Excitation Contribution : 8.1429 % ||T1||/||T2|| : 3.3587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.929141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086147 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.195693 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.072614 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.066738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191684 Printed all double excitations greater than 0.057071 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266309 7.246642 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266309 7.246630 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.112259463944554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2247 % Double Excitation Contribution : 5.7753 % ||T1||/||T2|| : 4.0392 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 | | 0.945825 | | 2 1 | 2 3 | 32 | | -0.197059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.098662 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077030 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.056542 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.099824 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194139 Printed all double excitations greater than 0.048064 ******************************************************************************* -------------------------- 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= 0.644950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1713087142 4.6615472399 2 0.3986248290 10.8471333774 3 0.6087625734 16.5652722779 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.207259528497502 @@ 2 2 -123.979943413676736 @@ 2 3 -123.769805669255888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3968 % Double Excitation Contribution (+/-): 0.0722 % / 0.5310 % ||T1||/||T2|| : 12.8371 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 | | 0.882218 | | 2 1 | 2 3 | 32 | | -0.459985 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027589 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.027007 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8747 % Double Excitation Contribution (+/-): 0.1081 % / 1.0171 % ||T1||/||T2|| : 9.3738 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 | | 0.452405 | | 2 1 | 2 3 | 32 | | 0.878634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024099 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022562 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.029326 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045266 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039547 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.034331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.5621 % Double Excitation Contribution (+/-): 0.5465 % / 75.8914 % ||T1||/||T2|| : 0.5552 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 | | -0.466468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.677747 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.184775 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.480735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.097082 Printed all double excitations greater than 0.174858 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= 0.608763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171356 4.662835 2 0.398682 10.848697 3 0.609306 16.580063 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= 0.609306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171356 4.662821 2 0.398682 10.848683 3 0.609300 16.579889 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.769268501893563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3976 % Double Excitation Contribution (+/-): 0.0721 % / 0.5302 % ||T1||/||T2|| : 12.8457 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 | | 0.882195 | | 2 1 | 2 3 | 32 | | -0.460037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027552 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026998 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8766 % Double Excitation Contribution (+/-): 0.1078 % / 1.0156 % ||T1||/||T2|| : 9.3815 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 | | 0.452450 | | 2 1 | 2 3 | 32 | | 0.878622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024083 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022560 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.029280 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045224 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039531 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.034323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.7860 % Double Excitation Contribution (+/-): 0.5438 % / 75.6702 % ||T1||/||T2|| : 0.5587 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 | | -0.468711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.676403 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.184753 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.480433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.097542 Printed all double excitations greater than 0.174601 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= 0.398682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171609 4.669723 2 0.398999 10.857302 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= 0.398999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171609 4.669716 2 0.398998 10.857295 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.979569973431339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4028 % Double Excitation Contribution (+/-): 0.0715 % / 0.5256 % ||T1||/||T2|| : 12.9018 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 | | 0.882063 | | 2 1 | 2 3 | 32 | | -0.460337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027361 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026914 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8878 % Double Excitation Contribution (+/-): 0.1062 % / 1.0060 % ||T1||/||T2|| : 9.4294 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 | | 0.452740 | | 2 1 | 2 3 | 32 | | 0.878535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023967 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022520 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.028930 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044999 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039452 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.034270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021092 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171847 4.676197 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171847 4.676192 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.206721338454045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4076 % Double Excitation Contribution (+/-): 0.0710 % / 0.5214 % ||T1||/||T2|| : 12.9545 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 | | 0.881987 | | 2 1 | 2 3 | 32 | | -0.460528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027187 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026841 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015393 ******************************************************************************* -------------------------- 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= 0.649114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2655984841 7.2273023965 2 0.4266986105 11.6110598314 3 0.6126235209 16.6703340038 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.112969758568923 @@ 3 2 -123.951869632202232 @@ 3 3 -123.765944721754622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1391 % Double Excitation Contribution : 5.8609 % ||T1||/||T2|| : 4.0078 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 | | 0.945448 | | 3 1 | 2 3 | 32 | | -0.196686 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.100035 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077342 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.056783 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.100191 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194051 Printed all double excitations greater than 0.048418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7571 % Double Excitation Contribution : 8.2429 % ||T1||/||T2|| : 3.3364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.928667 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087366 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.197002 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.073162 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | -0.066855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191580 Printed all double excitations greater than 0.057421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3990 % Double Excitation Contribution : 88.6010 % ||T1||/||T2|| : 0.3587 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 | | 0.226116 | | 3 1 | 1 3 | 31 | | 0.074793 | | 3 1 | 3 3 | 33 | | 0.231434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.696364 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.547686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.067525 Printed all double excitations greater than 0.188256 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= 0.612624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265675 7.229387 2 0.426768 11.612940 3 0.613162 16.684981 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= 0.613162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265674 7.229360 2 0.426767 11.612915 3 0.613154 16.684770 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.765414208723683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1479 % Double Excitation Contribution : 5.8521 % ||T1||/||T2|| : 4.0110 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 | | 0.945483 | | 3 1 | 2 3 | 32 | | -0.196733 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.099881 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077295 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.056756 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.100147 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194060 Printed all double excitations greater than 0.048382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7726 % Double Excitation Contribution : 8.2274 % ||T1||/||T2|| : 3.3398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.928740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087144 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.196812 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.073120 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | -0.066834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4783 % Double Excitation Contribution : 88.5217 % ||T1||/||T2|| : 0.3601 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 | | 0.227079 | | 3 1 | 1 3 | 31 | | 0.074859 | | 3 1 | 3 3 | 33 | | 0.232118 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.695656 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.547754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.067759 Printed all double excitations greater than 0.188172 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= 0.426767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266034 7.239163 2 0.427090 11.621707 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= 0.427090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266034 7.239148 2 0.427089 11.621694 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.951478824624189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1919 % Double Excitation Contribution : 5.8081 % ||T1||/||T2|| : 4.0271 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 | | 0.945671 | | 3 1 | 2 3 | 32 | | -0.196960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.099184 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077138 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.056633 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.099966 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194105 Printed all double excitations greater than 0.048200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8571 % Double Excitation Contribution : 8.1429 % ||T1||/||T2|| : 3.3587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.929141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086147 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.195693 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.072614 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | -0.066738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191684 Printed all double excitations greater than 0.057071 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266309 7.246642 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266309 7.246630 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.112259463944554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2247 % Double Excitation Contribution : 5.7753 % ||T1||/||T2|| : 4.0392 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 | | 0.945825 | | 3 1 | 2 3 | 32 | | -0.197059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.098662 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077030 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.056542 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.099824 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.056542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194139 Printed all double excitations greater than 0.048064 ******************************************************************************* -------------------------- 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= 0.644950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1713087142 4.6615472399 2 0.3986248290 10.8471333774 3 0.6087625734 16.5652722779 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.207259528497502 @@ 3 2 -123.979943413676708 @@ 3 3 -123.769805669255888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3968 % Double Excitation Contribution (+/-): 0.0722 % / 0.5310 % ||T1||/||T2|| : 12.8371 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 | | 0.882218 | | 3 1 | 2 3 | 32 | | -0.459985 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027589 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.027007 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8747 % Double Excitation Contribution (+/-): 0.1081 % / 1.0171 % ||T1||/||T2|| : 9.3738 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 | | 0.452405 | | 3 1 | 2 3 | 32 | | 0.878634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024099 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022562 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.029326 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045266 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039547 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.034331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.5621 % Double Excitation Contribution (+/-): 0.5465 % / 75.8914 % ||T1||/||T2|| : 0.5552 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 | | -0.466468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.677747 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.184775 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.480735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.097082 Printed all double excitations greater than 0.174858 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= 0.608763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171356 4.662835 2 0.398682 10.848697 3 0.609306 16.580063 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= 0.609306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171356 4.662821 2 0.398682 10.848683 3 0.609300 16.579889 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.769268501893563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3976 % Double Excitation Contribution (+/-): 0.0721 % / 0.5302 % ||T1||/||T2|| : 12.8457 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 | | 0.882195 | | 3 1 | 2 3 | 32 | | -0.460037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027552 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026998 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8766 % Double Excitation Contribution (+/-): 0.1078 % / 1.0156 % ||T1||/||T2|| : 9.3815 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 | | 0.452450 | | 3 1 | 2 3 | 32 | | 0.878622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024083 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022560 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.029280 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045224 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039531 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.034323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.7860 % Double Excitation Contribution (+/-): 0.5438 % / 75.6702 % ||T1||/||T2|| : 0.5587 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 | | -0.468711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.676403 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.184753 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.480433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.097542 Printed all double excitations greater than 0.174601 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= 0.398682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171609 4.669723 2 0.398999 10.857302 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= 0.398999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171609 4.669716 2 0.398998 10.857295 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.979569973431310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4028 % Double Excitation Contribution (+/-): 0.0715 % / 0.5256 % ||T1||/||T2|| : 12.9018 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 | | 0.882063 | | 3 1 | 2 3 | 32 | | -0.460337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027361 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026914 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8878 % Double Excitation Contribution (+/-): 0.1062 % / 1.0060 % ||T1||/||T2|| : 9.4294 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 | | 0.452740 | | 3 1 | 2 3 | 32 | | 0.878535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023967 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022520 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.028930 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044999 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039452 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.034270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021092 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171847 4.676197 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171847 4.676192 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.206721338454045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4076 % Double Excitation Contribution (+/-): 0.0710 % / 0.5214 % ||T1||/||T2|| : 12.9545 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 | | 0.881987 | | 3 1 | 2 3 | 32 | | -0.460528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027187 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026841 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.022645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015393 ******************************************************************************* -------------------------- 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= 0.613846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4709647800 12.8156035788 2 0.6061027008 16.4928934635 3 0.6111405882 16.6299813512 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.907603462641617 @@ 4 2 -123.772465541823706 @@ 4 3 -123.767427654494711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.7765 % Double Excitation Contribution : 81.2235 % ||T1||/||T2|| : 0.4808 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 | | -0.108395 | | 3 2 | 1 1 | 19 | | -0.108395 | | 4 1 | 1 3 | 13 | | -0.393922 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.678297 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.394514 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.394514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.086664 Printed all double excitations greater than 0.180248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4678 % Double Excitation Contribution : 8.5322 % ||T1||/||T2|| : 3.2742 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 | | -0.607772 | | 2 3 | 2 1 | 35 | | 0.281137 | | 3 2 | 1 1 | 19 | | 0.607772 | | 3 2 | 2 1 | 20 | | -0.281137 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.081719 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.081719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6313 % Double Excitation Contribution : 7.3687 % ||T1||/||T2|| : 3.5455 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 | | -0.573700 | | 2 3 | 2 1 | 35 | | 0.260869 | | 3 2 | 1 1 | 19 | | -0.573700 | | 3 2 | 2 1 | 20 | | 0.260869 | | 4 1 | 1 3 | 13 | | 0.344113 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.058281 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.058281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192490 Printed all double excitations greater than 0.054291 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= 0.611141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470992 12.816336 2 0.606105 16.492956 3 0.611142 16.630010 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.767426598237165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.7764 % Double Excitation Contribution : 81.2236 % ||T1||/||T2|| : 0.4808 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 | | -0.108389 | | 3 2 | 1 1 | 19 | | -0.108389 | | 4 1 | 1 3 | 13 | | -0.393925 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.678297 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.394515 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.394515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.086664 Printed all double excitations greater than 0.180248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4678 % Double Excitation Contribution : 8.5322 % ||T1||/||T2|| : 3.2742 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 | | -0.607772 | | 2 3 | 2 1 | 35 | | 0.281137 | | 3 2 | 1 1 | 19 | | 0.607772 | | 3 2 | 2 1 | 20 | | -0.281137 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.081719 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.081719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6312 % Double Excitation Contribution : 7.3688 % ||T1||/||T2|| : 3.5455 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 | | -0.573699 | | 2 3 | 2 1 | 35 | | 0.260868 | | 3 2 | 1 1 | 19 | | -0.573699 | | 3 2 | 2 1 | 20 | | 0.260868 | | 4 1 | 1 3 | 13 | | 0.344116 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.058281 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.058281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192490 Printed all double excitations greater than 0.054291 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= 0.606105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471042 12.817709 2 0.606117 16.493275 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.772451521596935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.7839 % Double Excitation Contribution : 81.2161 % ||T1||/||T2|| : 0.4809 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 | | -0.108412 | | 3 2 | 1 1 | 19 | | -0.108412 | | 4 1 | 1 3 | 13 | | -0.394005 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.678242 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.394518 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.394518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.086681 Printed all double excitations greater than 0.180240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4733 % Double Excitation Contribution : 8.5267 % ||T1||/||T2|| : 3.2753 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 | | -0.607799 | | 2 3 | 2 1 | 35 | | 0.281129 | | 3 2 | 1 1 | 19 | | 0.607799 | | 3 2 | 2 1 | 20 | | -0.281129 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.081708 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.081708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.191283 Printed all double excitations greater than 0.058401 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472321 12.852508 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472310 12.852197 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.906258681384713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0555 % Double Excitation Contribution : 80.9445 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.108843 | | 3 2 | 1 1 | 19 | | -0.108843 | | 4 1 | 1 3 | 13 | | -0.397115 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.676413 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.394343 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.394343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.087305 Printed all double excitations greater than 0.179938 ******************************************************************************* -------------------------- 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= 0.604798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4723773444 12.8540414092 2 0.5756538454 15.6643379604 3 0.6025279122 16.3956185159 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.906190898320972 @@ 4 2 -123.802914397223844 @@ 4 3 -123.776040330480043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6884 % Double Excitation Contribution (+/-): 0.6833 % / 85.6283 % ||T1||/||T2|| : 0.3982 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 | | 0.235163 | | 2 3 | 2 1 | 35 | | -0.110638 | | 3 2 | 1 1 | 19 | | -0.235163 | | 3 2 | 2 1 | 20 | | 0.110638 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.692981 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.404724 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.404724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.073996 Printed all double excitations greater than 0.185808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5550 % Double Excitation Contribution (+/-): 0.3144 % / 1.1306 % ||T1||/||T2|| : 8.2585 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 | | -0.414565 | | 2 3 | 2 1 | 35 | | 0.210800 | | 3 2 | 1 1 | 19 | | -0.414565 | | 3 2 | 2 1 | 20 | | 0.210800 | | 4 1 | 1 3 | 13 | | 0.733794 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.027769 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.027040 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.026927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3235 % Double Excitation Contribution (+/-): 0.2698 % / 2.4067 % ||T1||/||T2|| : 6.0301 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 | | 0.457501 | | 2 3 | 2 1 | 35 | | -0.211248 | | 3 2 | 1 1 | 19 | | 0.457501 | | 3 2 | 2 1 | 20 | | -0.211248 | | 4 1 | 1 3 | 13 | | 0.671003 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.064938 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.064938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032720 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= 0.602528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472401 12.854684 2 0.575653 15.664308 3 0.602526 16.395554 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.776042713161573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6884 % Double Excitation Contribution (+/-): 0.6833 % / 85.6283 % ||T1||/||T2|| : 0.3982 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 | | 0.235163 | | 2 3 | 2 1 | 35 | | -0.110638 | | 3 2 | 1 1 | 19 | | -0.235163 | | 3 2 | 2 1 | 20 | | 0.110638 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.692981 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.404724 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.404724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.073996 Printed all double excitations greater than 0.185808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5548 % Double Excitation Contribution (+/-): 0.3145 % / 1.1307 % ||T1||/||T2|| : 8.2581 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 | | -0.414633 | | 2 3 | 2 1 | 35 | | 0.210831 | | 3 2 | 1 1 | 19 | | -0.414633 | | 3 2 | 2 1 | 20 | | 0.210831 | | 4 1 | 1 3 | 13 | | 0.733695 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.027764 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.027036 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.026923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3236 % Double Excitation Contribution (+/-): 0.2697 % / 2.4067 % ||T1||/||T2|| : 6.0303 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 | | 0.457453 | | 2 3 | 2 1 | 35 | | -0.211223 | | 3 2 | 1 1 | 19 | | 0.457453 | | 3 2 | 2 1 | 20 | | -0.211223 | | 4 1 | 1 3 | 13 | | 0.671087 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.064939 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.064939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032719 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= 0.575653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472716 12.863244 2 0.575688 15.665255 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.802880689601281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7231 % Double Excitation Contribution (+/-): 0.6810 % / 85.5959 % ||T1||/||T2|| : 0.3988 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 | | 0.235451 | | 2 3 | 2 1 | 35 | | -0.110806 | | 3 2 | 1 1 | 19 | | -0.235451 | | 3 2 | 2 1 | 20 | | 0.110806 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.692701 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.404774 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.404774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.074090 Printed all double excitations greater than 0.185771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5576 % Double Excitation Contribution (+/-): 0.3138 % / 1.1286 % ||T1||/||T2|| : 8.2661 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 | | -0.414694 | | 2 3 | 2 1 | 35 | | 0.210851 | | 3 2 | 1 1 | 19 | | -0.414694 | | 3 2 | 2 1 | 20 | | 0.210851 | | 4 1 | 1 3 | 13 | | 0.733637 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.027751 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.027030 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.026919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.024020 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473867 12.894566 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473856 12.894272 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.904712457331726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8900 % Double Excitation Contribution (+/-): 0.6737 % / 85.4363 % ||T1||/||T2|| : 0.4016 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 | | 0.236840 | | 2 3 | 2 1 | 35 | | -0.111575 | | 3 2 | 1 1 | 19 | | -0.236840 | | 3 2 | 2 1 | 20 | | 0.111575 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.691615 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.404753 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.404753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.074539 Printed all double excitations greater than 0.185591 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0432318828 Total MP2 energy: -124.3566605167 Total CC2 energy: -124.3596360175 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3281523 | 8.92948 | 72021.105 | 97.35 | | ^1A1 | 2 | 0.4021918 | 10.94420 | 88270.895 | 97.92 | | ^1A1 | 3 | 0.6077294 | 16.53716 | 133381.189 | 95.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2957773 | 8.04851 | 64915.623 | 99.46 | | ^3A1 | 2 | 0.3456111 | 9.40456 | 75852.871 | 99.69 | | ^3A1 | 3 | 0.5677224 | 15.44851 | 124600.653 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2695195 | 7.33400 | 59152.701 | 97.10 | | ^1B1 | 2 | 0.4325903 | 11.77138 | 94942.587 | 97.19 | | ^1B1 | 3 | 0.6800466 | 18.50501 | 149252.970 | 94.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1675623 | 4.55960 | 36775.667 | 99.70 | | ^3B1 | 2 | 0.3993687 | 10.86738 | 87651.303 | 99.52 | | ^3B1 | 3 | 0.6611213 | 17.99003 | 145099.358 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2695195 | 7.33400 | 59152.701 | 97.10 | | ^1B2 | 2 | 0.4325903 | 11.77138 | 94942.587 | 97.19 | | ^1B2 | 3 | 0.6800466 | 18.50501 | 149252.970 | 94.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1675623 | 4.55960 | 36775.667 | 99.70 | | ^3B2 | 2 | 0.3993687 | 10.86738 | 87651.303 | 99.52 | | ^3B2 | 3 | 0.6611213 | 17.99003 | 145099.358 | 98.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6077291 | 16.53715 | 133381.126 | 93.89 | | ^1A2 | 2 | 0.6091624 | 16.57615 | 133695.693 | 95.58 | | ^1A2 | 3 | 0.6138450 | 16.70357 | 134723.411 | 95.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5762786 | 15.68134 | 126478.529 | 99.22 | | ^3A2 | 2 | 0.6070992 | 16.52001 | 133242.882 | 99.02 | | ^3A2 | 3 | 0.6081534 | 16.54870 | 133474.241 | 98.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0314837140 2 ^1A1 -123.9574442231 3 ^1A1 -123.7519065998 1 ^3A1 -124.0638586741 2 ^3A1 -124.0140249062 3 ^3A1 -123.7919136653 1 ^1B1 -124.0901164759 2 ^1B1 -123.9270457553 3 ^1B1 -123.6795894444 1 ^3B1 -124.1920737493 2 ^3B1 -123.9602672920 3 ^3B1 -123.6985146896 1 ^1B2 -124.0901164759 2 ^1B2 -123.9270457553 3 ^1B2 -123.6795894444 1 ^3B2 -124.1920737493 2 ^3B2 -123.9602672920 3 ^3B2 -123.6985146896 1 ^1A2 -123.7519068862 2 ^1A2 -123.7504736123 3 ^1A2 -123.7457909847 1 ^3A2 -123.7833574338 2 ^3A2 -123.7525367697 3 ^3A2 -123.7514826232 Total SCF energy: -124.0432318828 Total RSTAR energy: -124.3596360175 Total CCSD energy: -124.3687184735 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3285821 | 8.94117 | 72115.433 | 95.53 | | ^1A1 | 2 | 0.3977109 | 10.82227 | 87287.460 | 94.94 | | ^1A1 | 3 | 0.5003048 | 13.61399 | 109804.214 | 34.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2987439 | 8.12923 | 65566.702 | 99.09 | | ^3A1 | 2 | 0.3498059 | 9.51870 | 76773.511 | 99.37 | | ^3A1 | 3 | 0.5673692 | 15.43890 | 124523.150 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2680977 | 7.29531 | 58840.644 | 94.82 | | ^1B1 | 2 | 0.4291301 | 11.67722 | 94183.165 | 92.99 | | ^1B1 | 3 | 0.6491142 | 17.66330 | 142464.097 | 23.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1717603 | 4.67384 | 37697.033 | 99.48 | | ^3B1 | 2 | 0.4005500 | 10.89952 | 87910.562 | 99.03 | | ^3B1 | 3 | 0.6449503 | 17.54999 | 141550.220 | 54.32 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2680977 | 7.29531 | 58840.644 | 94.82 | | ^1B2 | 2 | 0.4291301 | 11.67722 | 94183.165 | 92.99 | | ^1B2 | 3 | 0.6491142 | 17.66330 | 142464.097 | 23.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1717603 | 4.67384 | 37697.033 | 99.48 | | ^3B2 | 2 | 0.4005500 | 10.89952 | 87910.562 | 99.03 | | ^3B2 | 3 | 0.6449503 | 17.54999 | 141550.220 | 54.32 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5003068 | 13.61404 | 109804.657 | 26.98 | | ^1A2 | 2 | 0.6097004 | 16.59079 | 133813.777 | 93.92 | | ^1A2 | 3 | 0.6138460 | 16.70360 | 134723.632 | 94.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5088809 | 13.84735 | 111686.443 | 23.38 | | ^3A2 | 2 | 0.5775315 | 15.71543 | 126753.509 | 98.89 | | ^3A2 | 3 | 0.6047985 | 16.45740 | 132737.923 | 98.09 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0401363813 2 ^1A1 -123.9710075376 3 ^1A1 -123.8684136573 1 ^3A1 -124.0699745973 2 ^3A1 -124.0189126159 3 ^3A1 -123.8013492521 1 ^1B1 -124.1006207711 2 ^1B1 -123.9395883937 3 ^1B1 -123.7196042795 1 ^3B1 -124.1969581503 2 ^3B1 -123.9681684791 3 ^3B1 -123.7237682112 1 ^1B2 -124.1006207711 2 ^1B2 -123.9395883937 3 ^1B2 -123.7196042795 1 ^3B2 -124.1969581503 2 ^3B2 -123.9681684791 3 ^3B2 -123.7237682112 1 ^1A2 -123.8684116413 2 ^1A2 -123.7590180395 3 ^1A2 -123.7548724347 1 ^3A2 -123.8598375931 2 ^3A2 -123.7911869853 3 ^3A2 -123.7639199877 Total SCF energy: -124.0432318828 Total RSTAR energy: -124.3687184735 Total CC3 energy: -124.3785682427 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3249614 | 8.84265 | 71320.782 | 94.80 | | ^1A1 | 2 | 0.3957129 | 10.76790 | 86848.936 | 94.16 | | ^1A1 | 3 | 0.4723112 | 12.85224 | 103660.326 | 25.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2955365 | 8.04196 | 64862.772 | 98.93 | | ^3A1 | 2 | 0.3493641 | 9.50668 | 76676.562 | 99.29 | | ^3A1 | 3 | 0.5662861 | 15.40943 | 124285.427 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2663088 | 7.24663 | 58448.021 | 94.22 | | ^1B1 | 2 | 0.4270894 | 11.62169 | 93735.292 | 91.86 | | ^1B1 | 3 | 0.6131540 | 16.68477 | 134571.754 | 11.48 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1718469 | 4.67619 | 37716.036 | 99.41 | | ^3B1 | 2 | 0.3989983 | 10.85730 | 87569.997 | 98.89 | | ^3B1 | 3 | 0.6092997 | 16.57989 | 133725.835 | 23.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2663088 | 7.24663 | 58448.021 | 94.22 | | ^1B2 | 2 | 0.4270894 | 11.62169 | 93735.292 | 91.86 | | ^1B2 | 3 | 0.6131540 | 16.68477 | 134571.754 | 11.48 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1718469 | 4.67619 | 37716.036 | 99.41 | | ^3B2 | 2 | 0.3989983 | 10.85730 | 87569.997 | 98.89 | | ^3B2 | 3 | 0.6092997 | 16.57989 | 133725.835 | 23.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4723096 | 12.85220 | 103659.966 | 19.06 | | ^1A2 | 2 | 0.6061167 | 16.49327 | 133027.243 | 91.47 | | ^1A2 | 3 | 0.6111416 | 16.63001 | 134130.086 | 92.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4738558 | 12.89427 | 103999.323 | 13.89 | | ^3A2 | 2 | 0.5756876 | 15.66526 | 126348.812 | 98.56 | | ^3A2 | 3 | 0.6025255 | 16.39555 | 132239.067 | 97.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0536068479 2 ^1A1 -123.9828553699 3 ^1A1 -123.9062570384 1 ^3A1 -124.0830317074 2 ^3A1 -124.0292041162 3 ^3A1 -123.8122821633 1 ^1B1 -124.1122594639 2 ^1B1 -123.9514788246 3 ^1B1 -123.7654142087 1 ^3B1 -124.2067213385 2 ^3B1 -123.9795699734 3 ^3B1 -123.7692685019 1 ^1B2 -124.1122594639 2 ^1B2 -123.9514788246 3 ^1B2 -123.7654142087 1 ^3B2 -124.2067213385 2 ^3B2 -123.9795699734 3 ^3B2 -123.7692685019 1 ^1A2 -123.9062586814 2 ^1A2 -123.7724515216 3 ^1A2 -123.7674265982 1 ^3A2 -123.9047124573 2 ^3A2 -123.8028806896 3 ^3A2 -123.7760427132 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11796.834 1229.282 Date and time (Linux) : Wed Oct 9 16:40:43 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 16 minutes 38 seconds Total wall time used in DALTON: 20 minutes 30 seconds Date and time (Linux) : Wed Oct 9 16:40:43 2019 Host name : nazare076.cluster