************************************************************************ *************** 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 09:14:29 2019 Host name : nazare090.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-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 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 3.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" 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: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.55000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 18.841655 0.000000 1.000000 0.000000 IC 18.841655 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26822.43 MHz ( 0.894700 cm-1) @ Nuclear repulsion energy : 15.806451612903 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(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 -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.669499 -1.164834 -0.542920 Huckel EHT eigenvalues for symmetry : 2 -0.574318 Huckel EHT eigenvalues for symmetry : 3 -0.574318 Huckel EHT eigenvalues for symmetry : 5 -15.670398 -0.873800 -0.356148 Huckel EHT eigenvalues for symmetry : 6 -0.443082 Huckel EHT eigenvalues for symmetry : 7 -0.443082 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:14:29 2019 Host name : nazare090.cluster Title lines from ".mol" input file: N2/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 EHT " 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 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 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 ) @ 1 -108.475852791 1.34D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013343 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.562754034 1.71D-01 -8.69D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012501 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.565545333 5.38D-02 -2.79D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013013 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.565870956 9.64D-03 -3.26D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012545 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.565881017 1.99D-03 -1.01D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012608 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.565881494 2.72D-04 -4.77D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012589 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.565881502 2.44D-05 -8.00D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012590 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.565881502 1.66D-06 -6.58D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012590 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.565881502 1.81D-07 -2.84D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.565881502143 1.81D-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 : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.80283472 -1.17924479 -0.54541159 0.84312481 1.03091155 1.92594266 1.96512894 3.66085310 2 B3u -0.45374164 0.90856518 1.73982942 3 B2u -0.45374164 0.90856518 1.73982942 4 B1g 1.92594266 5 B1u -15.80227496 -0.91515549 0.20163545 0.85418476 1.27835524 2.05827133 2.98680447 4.02420726 6 B2g -0.02224689 0.99642315 2.39949819 7 B3g -0.02224689 0.99642315 2.39949819 8 Au 2.05827133 E(LUMO) : -0.02224689 au (symmetry 7) - E(HOMO) : -0.45374164 au (symmetry 2) ------------------------------------------ gap : 0.43149475 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.565881502143 @ Nuclear repulsion: 15.806451612903 @ Electronic energy: -124.372333115047 @ Final gradient norm: 0.000000181324 Date and time (Linux) : Wed Oct 9 09:14:29 2019 Host name : nazare090.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 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7070 0.0032 0.0035 -0.3913 0.1265 0.0000 0.1125 2 N :s -0.0001 0.6806 0.1995 -1.6880 0.4869 0.0000 0.6132 3 N :s 0.0016 -0.0761 0.0772 2.2006 -0.4857 -0.0000 -0.4701 4 N :pz -0.0014 -0.1266 0.6560 -0.2819 -0.9547 -0.0000 -0.4828 5 N :pz 0.0009 0.0208 -0.0249 0.3715 1.1435 0.0000 0.4409 6 N :dxx -0.0004 -0.0035 0.0028 -0.1032 -0.0079 -0.3501 0.1689 7 N :dyy -0.0004 -0.0035 0.0028 -0.1032 -0.0079 0.3501 0.1689 8 N :dzz -0.0004 0.0121 -0.0220 -0.1445 0.1582 -0.0000 -0.3600 Orbital 8 1 N :s 0.1919 2 N :s 2.0853 3 N :s -0.2343 4 N :pz 0.0407 5 N :pz -0.0638 6 N :dxx -0.5717 7 N :dyy -0.5717 8 N :dzz -0.4584 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6040 -1.0628 0.0120 2 N :px 0.0590 1.1232 0.0760 3 N :dxz -0.0269 0.0069 0.6672 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6040 -1.0628 0.0120 2 N :py 0.0590 1.1232 0.0760 3 N :dyz -0.0269 0.0069 0.6672 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.7002 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 0.0113 -0.0031 -0.1264 0.5658 -0.0000 0.2890 2 N :s -0.0002 0.7597 -0.3382 -0.6077 2.1896 -0.0000 0.8565 3 N :s 0.0001 -0.0174 -0.3224 0.3692 -4.0357 0.0000 -2.3429 4 N :pz -0.0010 0.1635 0.6892 -0.9253 -0.3778 0.0000 0.0427 5 N :pz 0.0015 -0.0253 0.4119 1.4616 1.6197 -0.0000 1.1778 6 N :dxx -0.0004 -0.0005 -0.0043 -0.0329 0.1038 -0.3571 0.3511 7 N :dyy -0.0004 -0.0005 -0.0043 -0.0329 0.1038 0.3571 0.3511 8 N :dzz -0.0003 -0.0050 0.0126 -0.0753 0.1380 -0.0000 -0.4845 Orbital 8 1 N :s 0.1258 2 N :s 1.9024 3 N :s 0.6486 4 N :pz 0.1160 5 N :pz -0.4334 6 N :dxx -0.5757 7 N :dyy -0.5757 8 N :dzz -0.6261 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6639 -1.0430 0.1061 2 N :px 0.1380 1.4059 -0.2859 3 N :dxz 0.0092 0.0324 0.7736 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6639 -1.0430 0.1061 2 N :py 0.1380 1.4059 -0.2859 3 N :dyz 0.0092 0.0324 0.7736 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7142 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:14:29 2019 Host name : nazare090.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 -15.8028 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.8023 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster MP2 energy : -109.1321319812840613 Iter. 1: Coupled cluster CC2 energy : -109.1293080144531729 Iter. 2: Coupled cluster CC2 energy : -109.1655099114751692 Iter. 3: Coupled cluster CC2 energy : -109.1765363056060494 Iter. 4: Coupled cluster CC2 energy : -109.1769439749645869 Iter. 5: Coupled cluster CC2 energy : -109.1770889056730169 Iter. 6: Coupled cluster CC2 energy : -109.1770744216247948 Iter. 7: Coupled cluster CC2 energy : -109.1770759595791560 Iter. 8: Coupled cluster CC2 energy : -109.1770773531609251 Iter. 9: Coupled cluster CC2 energy : -109.1770770104083965 Iter. 10: Coupled cluster CC2 energy : -109.1770771083778584 Iter. 11: Coupled cluster CC2 energy : -109.1770770741015184 Iter. 12: Coupled cluster CC2 energy : -109.1770770726777329 CC2 energy converged to within 0.10D-07 is -109.177077072678 Final 2-norm of the CC vector function: 3.96750452D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5658815021 Total MP2 energy: -109.1321319813 Total CC2 energy: -109.1770770727 +--------------------------------------------+ ! 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: 1001 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.962 Start vector guessed from diagonal ... selected element no.531 Start vector guessed from diagonal ... selected element no.573 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6228117608 16.9475701138 2 0.7598733614 20.6772059878 3 0.7957791327 21.6542517257 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.554265311871291 @@ 1 2 -108.417203711283619 @@ 1 3 -108.381297939994994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8478 % Double Excitation Contribution : 17.1522 % ||T1||/||T2|| : 2.1978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.901482 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 442 | -0.095057 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.123818 | | 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.126137 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.199498 | | 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.126134 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.199495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.182042 Printed all double excitations greater than 0.082830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3262 % Double Excitation Contribution : 70.6738 % ||T1||/||T2|| : 0.6442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.362786 | | 3 3 | 1 1 | 13 | | 0.362774 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.366942 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.634166 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.366931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.108307 Printed all double excitations greater than 0.168135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2659 % Double Excitation Contribution : 70.7341 % ||T1||/||T2|| : 0.6432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.379367 | | 3 3 | 1 1 | 13 | | -0.379365 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.578720 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.578719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.108196 Printed all double excitations greater than 0.168207 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.573 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5658173854 15.3966742669 2 0.8031311434 21.8543101139 3 0.8043460557 21.8873695601 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.611259687273872 @@ 1 2 -108.373945929281874 @@ 1 3 -108.372731016950965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0544 % Double Excitation Contribution (+/-): 1.6272 % / 3.3184 % ||T1||/||T2|| : 4.3841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.966032 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | -0.063948 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.071035 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.090168 | | 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | -0.063948 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.071035 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.090168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.4684 % Double Excitation Contribution (+/-): 46.5626 % / 0.9690 % ||T1||/||T2|| : 1.0506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.499036 | | 3 3 | 1 1 | 13 | | -0.499036 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.674850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.144870 Printed all double excitations greater than 0.137886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.1931 % Double Excitation Contribution (+/-): 0.6538 % / 53.1531 % ||T1||/||T2|| : 0.9266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.476873 | | 3 3 | 1 1 | 13 | | -0.476873 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.718215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.135931 Printed all double excitations greater than 0.146706 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.743 Start vector guessed from diagonal ... selected element no.446 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4692362651 12.7685682942 2 0.9012017318 24.5229465749 3 0.9541260011 25.9630892004 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.707840807601983 @@ 2 2 -108.275875340868438 @@ 2 3 -108.222951071588056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3706 % Double Excitation Contribution : 22.6294 % ||T1||/||T2|| : 1.8491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.867371 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.131288 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.135284 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.269291 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.222580 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.174877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.175921 Printed all double excitations greater than 0.095141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.0541 % Double Excitation Contribution : 39.9459 % ||T1||/||T2|| : 1.2261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.694925 | | 6 5 | 1 1 | 11 | | 0.337161 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.407557 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.388896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.154989 Printed all double excitations greater than 0.126406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5514 % Double Excitation Contribution : 99.4486 % ||T1||/||T2|| : 0.0745 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 | 5 | | 0.068905 | | 1 2 | 2 1 | 6 | | 0.024167 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.399497 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.324810 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.845121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.014851 Printed all double excitations greater than 0.199448 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4027258805 10.9587286661 2 0.8678202789 23.6145910331 3 0.9539990160 25.9596337599 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.774351192160324 @@ 2 2 -108.309256793822527 @@ 2 3 -108.223078056694192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0287 % Double Excitation Contribution (+/-): 1.2491 % / 3.7221 % ||T1||/||T2|| : 4.3721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.968074 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | (+) 367 | 0.044625 | | 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.067497 | | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.064232 | | 5 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.046419 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.080602 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.079241 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.100891 | | 8 5 3 1 | 1 1 1 1 | 13 1 | (-) 364 | -0.045495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4267 % Double Excitation Contribution (+/-): 6.1860 % / 18.3873 % ||T1||/||T2|| : 1.7520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.809905 | | 6 5 | 1 1 | 11 | | -0.278313 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.331497 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.237268 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.230517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.173697 Printed all double excitations greater than 0.099143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9433 % Double Excitation Contribution (+/-): 0.6463 % / 95.4104 % ||T1||/||T2|| : 0.2026 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 | 5 | | -0.191695 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.254908 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.238504 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.842969 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.347404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.039715 Printed all double excitations greater than 0.196017 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.446 Start vector guessed from diagonal ... selected element no.743 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4692366512 12.7685788004 2 0.9012016796 24.5229451533 3 0.9541259887 25.9630888635 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.707840421506177 @@ 3 2 -108.275875393111605 @@ 3 3 -108.222951083966862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3705 % Double Excitation Contribution : 22.6295 % ||T1||/||T2|| : 1.8491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.867370 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.174878 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.135284 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.222580 | | 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.131286 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.269291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.175921 Printed all double excitations greater than 0.095141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.0542 % Double Excitation Contribution : 39.9458 % ||T1||/||T2|| : 1.2261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.694925 | | 7 5 | 1 1 | 11 | | -0.337162 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.388896 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.407556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.154989 Printed all double excitations greater than 0.126405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5512 % Double Excitation Contribution : 99.4488 % ||T1||/||T2|| : 0.0744 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 | 6 | | -0.068874 | | 1 3 | 2 1 | 7 | | -0.024208 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.324759 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.399492 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.845166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.014848 Printed all double excitations greater than 0.199448 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.743 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4027257472 10.9587250377 2 0.8678202860 23.6145912285 3 0.9539990147 25.9596337245 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.774351325501740 @@ 3 2 -108.309256786641953 @@ 3 3 -108.223078057994627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0287 % Double Excitation Contribution (+/-): 1.2491 % / 3.7221 % ||T1||/||T2|| : 4.3721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.968074 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.045500 | | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.064231 | | 8 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.046419 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.100891 | | 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.067494 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.080602 | | 7 6 2 1 | 2 1 1 2 | 4 4 | (+) 727 | -0.044626 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.079241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4266 % Double Excitation Contribution (+/-): 6.1860 % / 18.3873 % ||T1||/||T2|| : 1.7520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.809905 | | 7 5 | 1 1 | 11 | | -0.278313 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.230517 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.331498 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.237269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.173697 Printed all double excitations greater than 0.099143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9427 % Double Excitation Contribution (+/-): 0.6454 % / 95.4119 % ||T1||/||T2|| : 0.2026 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 | 6 | | 0.191680 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.239170 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.255532 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.348015 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | -0.842347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.039713 Printed all double excitations greater than 0.196018 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.600 Start vector guessed from diagonal ... selected element no.603 Start vector guessed from diagonal ... selected element no.669 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7957792925 21.6542560736 2 0.8024616237 21.8360915554 3 0.8629891896 23.4831304077 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.381297780210886 @@ 4 2 -108.374615449008431 @@ 4 3 -108.314087883062072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4886 % Double Excitation Contribution : 82.5114 % ||T1||/||T2|| : 0.4604 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 | 5 | | 0.293252 | | 3 2 | 1 1 | 3 | | 0.293270 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.416911 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.477849 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.477826 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.416888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.083639 Printed all double excitations greater than 0.181672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6158 % Double Excitation Contribution : 83.3842 % ||T1||/||T2|| : 0.4464 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 | 5 | | 0.285824 | | 3 2 | 1 1 | 3 | | -0.285815 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.451352 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.451351 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.451369 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.451368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.081525 Printed all double excitations greater than 0.182630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.532232 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.470073 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.465823 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.527985 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8015747898 21.8119595793 2 0.8043457157 21.8873603072 3 0.8629881055 23.4831009070 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.375502282839591 @@ 4 2 -108.372731356989917 @@ 4 3 -108.314088967192845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.2731 % Double Excitation Contribution (+/-): 0.6304 % / 55.0965 % ||T1||/||T2|| : 0.8913 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 | 5 | | -0.466595 | | 3 2 | 1 1 | 3 | | 0.466619 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.309910 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.416017 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.415999 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.309894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.133076 Printed all double excitations greater than 0.149301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.1934 % Double Excitation Contribution (+/-): 0.6540 % / 53.1526 % ||T1||/||T2|| : 0.9266 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 | 5 | | 0.476878 | | 3 2 | 1 1 | 3 | | 0.476872 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.330777 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.387431 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.387437 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.330781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.135931 Printed all double excitations greater than 0.146706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution (+/-): 0.0000 % / 99.9996 % ||T1||/||T2|| : 0.0020 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 | 5 | | -0.000626 | | 2 3 | 2 1 | 6 | | -0.001251 | | 3 2 | 1 1 | 3 | | 0.000628 | | 3 2 | 2 1 | 4 | | 0.001255 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.562518 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.430688 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.428906 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.560462 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000396 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2876695119 7.8278856136 2 0.3577112271 9.7338176357 3 0.5273739353 14.3505747767 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.889407560785259 @@ 5 2 -108.819365845621178 @@ 5 3 -108.649703137341945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2727 % Double Excitation Contribution : 2.7273 % ||T1||/||T2|| : 5.9721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.695091 | | 7 3 | 1 1 | 16 | | 0.695091 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.037970 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.047682 | | 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.033952 | | 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | -0.033952 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.047682 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.037970 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049295 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1045 % Double Excitation Contribution : 3.8955 % ||T1||/||T2|| : 4.9669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.672827 | | 6 2 | 1 1 | 13 | | -0.498765 | | 7 3 | 1 1 | 16 | | -0.498765 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.070362 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.070121 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.070121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196066 Printed all double excitations greater than 0.039474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0746 % Double Excitation Contribution : 6.9254 % ||T1||/||T2|| : 3.6660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.235746 | | 5 1 | 1 2 | 7 | | 0.823647 | | 6 2 | 1 1 | 13 | | 0.293929 | | 7 3 | 1 1 | 16 | | 0.293929 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.123180 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.116411 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.116411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.192950 Printed all double excitations greater than 0.052632 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1566657214 4.2630911388 2 0.2092001920 5.6926268021 3 0.3532802214 9.6132438378 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.020411351229839 @@ 5 2 -108.967876880646884 @@ 5 3 -108.823796851297558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4025 % Double Excitation Contribution (+/-): 0.2146 % / 0.3829 % ||T1||/||T2|| : 12.8987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.695268 | | 7 3 | 1 1 | 16 | | 0.695268 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.017974 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.016022 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.017778 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.016022 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.017974 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.017778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3748 % Double Excitation Contribution (+/-): 0.1607 % / 0.4644 % ||T1||/||T2|| : 12.6078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.700953 | | 7 3 | 1 1 | 16 | | 0.700953 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.018543 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.019993 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.016092 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.019993 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.018543 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.016092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6192 % Double Excitation Contribution (+/-): 0.4623 % / 0.9185 % ||T1||/||T2|| : 8.4511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.978583 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044567 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044567 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.036863 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.036863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023502 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2485032080 6.7621162704 2 0.4387887588 11.9400495025 3 0.6903142380 18.7844059556 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.928573864673297 @@ 6 2 -108.738288313886656 @@ 6 3 -108.486762834686161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0450 % Double Excitation Contribution : 5.9550 % ||T1||/||T2|| : 3.9740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.961871 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.093783 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.129662 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.049898 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.052884 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.193954 Printed all double excitations greater than 0.048806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4424 % Double Excitation Contribution : 2.5576 % ||T1||/||T2|| : 6.1725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.979539 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.036525 | | 7 2 3 1 | 2 2 1 2 | 17 4 | 86 | 0.033989 | | 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.043833 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.039841 | | 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.037566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197426 Printed all double excitations greater than 0.031985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3654 % Double Excitation Contribution : 19.6346 % ||T1||/||T2|| : 2.0231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.857211 | | 6 1 | 1 2 | 4 | | -0.206884 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.115057 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.306382 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.213035 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.096258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.179294 Printed all double excitations greater than 0.088622 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2103869197 5.7249193055 2 0.3904447240 10.6245413976 3 0.6704247766 18.2431861812 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.966690152948559 @@ 6 2 -108.786632348673464 @@ 6 3 -108.506652296029742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3780 % Double Excitation Contribution (+/-): 0.5132 % / 1.1088 % ||T1||/||T2|| : 7.7880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.980714 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.034997 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.033629 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.041259 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.030095 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052779 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2692 % Double Excitation Contribution (+/-): 0.1696 % / 0.5612 % ||T1||/||T2|| : 11.6549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.983634 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.017860 | | 1 1 5 2 | 1 5 1 1 | 19 9 | (-) 203 | 0.018532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1494 % Double Excitation Contribution (+/-): 0.7038 % / 3.1468 % ||T1||/||T2|| : 4.9970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.948962 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.065060 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.059851 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.111226 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.059215 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.048622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.039246 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2485032080 6.7621162704 2 0.4387887588 11.9400495025 3 0.6903142380 18.7844059556 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.928573864673297 @@ 7 2 -108.738288313886656 @@ 7 3 -108.486762834686161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0450 % Double Excitation Contribution : 5.9550 % ||T1||/||T2|| : 3.9740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.961871 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.093783 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108049 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.052884 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.049898 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.129662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.193954 Printed all double excitations greater than 0.048806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4424 % Double Excitation Contribution : 2.5576 % ||T1||/||T2|| : 6.1725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.979539 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.036525 | | 7 3 3 1 | 3 2 1 2 | 18 4 | 87 | 0.033989 | | 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.037566 | | 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.043833 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.039841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197426 Printed all double excitations greater than 0.031985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3654 % Double Excitation Contribution : 19.6346 % ||T1||/||T2|| : 2.0231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.857211 | | 7 1 | 1 2 | 4 | | -0.206884 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.115057 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.213035 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.306382 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.096258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.179294 Printed all double excitations greater than 0.088622 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2103869197 5.7249193055 2 0.3904447240 10.6245413976 3 0.6704247766 18.2431861812 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.966690152948559 @@ 7 2 -108.786632348673464 @@ 7 3 -108.506652296029742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3780 % Double Excitation Contribution (+/-): 0.5132 % / 1.1088 % ||T1||/||T2|| : 7.7880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.980714 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.034997 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.033629 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041484 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052779 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.030095 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.041259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2692 % Double Excitation Contribution (+/-): 0.1696 % / 0.5612 % ||T1||/||T2|| : 11.6549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.983634 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 3 1 1 | 4 8 | (-) 165 | 0.018532 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.017860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1494 % Double Excitation Contribution (+/-): 0.7038 % / 3.1468 % ||T1||/||T2|| : 4.9970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.948962 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.065060 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.059215 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.111226 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.059851 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.048622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.039246 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2558412445 6.9617944019 2 0.2876694775 7.8278846778 3 1.1142668093 30.3207422593 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.921235828138123 @@ 8 2 -108.889407595174347 @@ 8 3 -108.062810263415031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8782 % Double Excitation Contribution : 2.1218 % ||T1||/||T2|| : 6.7919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.696752 | | 7 2 | 1 1 | 3 | | -0.696752 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.040755 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.038952 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.038952 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.040755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197867 Printed all double excitations greater than 0.029133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2726 % Double Excitation Contribution : 2.7274 % ||T1||/||T2|| : 5.9721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.695091 | | 7 2 | 1 1 | 3 | | 0.695090 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.037958 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.043679 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.043679 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.037958 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.049296 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.049296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8489 % Double Excitation Contribution : 13.1511 % ||T1||/||T2|| : 2.5698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.655738 | | 7 2 | 2 1 | 4 | | 0.655717 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.072686 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.072689 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.127504 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.148067 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.148062 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.127509 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.075523 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.075524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.186386 Printed all double excitations greater than 0.072529 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2091914330 5.6923884561 2 0.2499925606 6.8026436169 3 1.1095431465 30.1922048567 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.967885639704846 @@ 8 2 -108.927084512049319 @@ 8 3 -108.067533926186840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3745 % Double Excitation Contribution (+/-): 0.1608 % / 0.4647 % ||T1||/||T2|| : 12.6040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.700952 | | 7 2 | 1 1 | 3 | | 0.700952 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.017867 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.020685 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.016101 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.020685 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.017867 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.016101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1562 % Double Excitation Contribution (+/-): 0.1907 % / 0.6530 % ||T1||/||T2|| : 10.8405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.701198 | | 7 2 | 1 1 | 3 | | -0.701198 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.023342 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.023342 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.024330 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.024330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4098 % Double Excitation Contribution (+/-): 0.7306 % / 2.8595 % ||T1||/||T2|| : 5.1821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.689825 | | 7 2 | 2 1 | 4 | | 0.689825 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.058625 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.069284 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.069284 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.058625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196377 Printed all double excitations greater than 0.037895 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.1770770726777329 Iter. 1: Coupled cluster CCSD energy : -108.8623416540341111 Iter. 2: Coupled cluster CCSD energy : -108.9927508197121000 Iter. 3: Coupled cluster CCSD energy : -109.0001937585582397 Iter. 4: Coupled cluster CCSD energy : -109.0121836161721092 Iter. 5: Coupled cluster CCSD energy : -109.0167542795726661 Iter. 6: Coupled cluster CCSD energy : -109.0181180192608110 Iter. 7: Coupled cluster CCSD energy : -109.0185564564446992 Iter. 8: Coupled cluster CCSD energy : -109.0186628294754314 Iter. 9: Coupled cluster CCSD energy : -109.0186498820375363 Iter. 10: Coupled cluster CCSD energy : -109.0186539072084599 Iter. 11: Coupled cluster CCSD energy : -109.0186450233213407 Iter. 12: Coupled cluster CCSD energy : -109.0186466804193515 Iter. 13: Coupled cluster CCSD energy : -109.0186442501673980 Iter. 14: Coupled cluster CCSD energy : -109.0186432904190070 Iter. 15: Coupled cluster CCSD energy : -109.0186426715037840 Iter. 16: Coupled cluster CCSD energy : -109.0186426852712316 Iter. 17: Coupled cluster CCSD energy : -109.0186426808776474 CCSD energy converged to within 0.10D-07 is -109.018642680878 Final 2-norm of the CC vector function: 5.62978696D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5658815021 Total RSTAR energy: -109.1770770727 Total CCSD energy: -109.0186426809 +--------------------------------------------+ ! 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: 1001 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 0.2402417357 6.5373101733 2 0.3086807602 8.3996307642 3 0.3816395745 10.3849410913 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.778400945179683 @@ 1 2 -108.709961920671262 @@ 1 3 -108.637003106382764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5518 % Double Excitation Contribution : 99.4482 % ||T1||/||T2|| : 0.0745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.047981 | | 3 3 | 1 1 | 13 | | 0.047981 | | 5 5 | 1 1 | 15 | | -0.024147 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.404066 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.204560 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.404066 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.744526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.014857 Printed all double excitations greater than 0.199447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285697 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571378 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285687 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285692 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571377 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4903 % Double Excitation Contribution : 97.5097 % ||T1||/||T2|| : 0.1598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.109223 | | 3 3 | 1 1 | 13 | | -0.109223 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.230305 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.230305 | | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.623522 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.623522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.031561 Printed all double excitations greater than 0.197494 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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 0.2394761375 6.5164771866 2 0.4273473801 11.6287137500 3 0.4360205269 11.8647220802 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.779166543378153 @@ 1 2 -108.591295300815702 @@ 1 3 -108.582622154004412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0822 % Double Excitation Contribution (+/-): 0.0438 % / 99.8740 % ||T1||/||T2|| : 0.0287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.019841 | | 3 3 | 1 1 | 13 | | 0.019841 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.983625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.005733 Printed all double excitations greater than 0.199918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2911 % Double Excitation Contribution (+/-): 14.2113 % / 83.4975 % ||T1||/||T2|| : 0.1531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.104890 | | 3 3 | 1 1 | 13 | | -0.104890 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.255107 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.214193 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.255107 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.214193 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.854670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.030273 Printed all double excitations greater than 0.197696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1725 % Double Excitation Contribution (+/-): 48.5189 % / 41.3085 % ||T1||/||T2|| : 0.3365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.310699 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.214996 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.284635 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.214996 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.284635 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.621561 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.344166 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.344166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.063789 Printed all double excitations greater than 0.189555 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 3 5.58506962D-01 3.08121486D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.37205779 2 0.44951754 3 0.55850696 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.03081215 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3429060486 9.3309482351 2 0.3932470043 10.7007953224 3 0.4422526235 12.0343060562 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.675736632325112 @@ 2 2 -108.625395676613920 @@ 2 3 -108.576390057366368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1109 % Double Excitation Contribution : 83.8891 % ||T1||/||T2|| : 0.4382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.392190 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.691677 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.194733 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.531301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.080277 Printed all double excitations greater than 0.183182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0102 % Double Excitation Contribution : 99.9898 % ||T1||/||T2|| : 0.0101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.007142 | | 4 3 | 1 1 | 10 | | -0.007142 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.484262 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.484257 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484256 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.484257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.002020 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9624 % Double Excitation Contribution : 94.0376 % ||T1||/||T2|| : 0.2518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.239798 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.331065 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.813579 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.314801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.048836 Printed all double excitations greater than 0.193946 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 1 3.81424398D-01 6.58070028D-03 *** CCRED WARNING **** COMPLEX VALUE. 2 3.81424398D-01-6.58070028D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.38142440 2 0.38142440 3 0.42180475 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00658070 2 -0.00658070 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3082255146 8.3872429017 2 0.3539495875 9.6314582155 3 0.3710258335 10.0961265078 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.710417166257002 @@ 2 2 -108.664693093413291 @@ 2 3 -108.647616847353561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0435 % Double Excitation Contribution (+/-): 6.0778 % / 92.8786 % ||T1||/||T2|| : 0.1027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.094699 | | 6 5 | 1 1 | 11 | | -0.021625 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.640429 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.239072 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.666921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.020431 Printed all double excitations greater than 0.198954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.5894 % Double Excitation Contribution (+/-): 12.7522 % / 27.6584 % ||T1||/||T2|| : 1.2143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.766043 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.181666 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.351679 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.401395 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.249363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.154388 Printed all double excitations greater than 0.127139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1137 % Double Excitation Contribution (+/-): 0.0958 % / 99.7905 % ||T1||/||T2|| : 0.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.023840 | | 4 3 | 1 1 | 10 | | -0.023841 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.491312 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.491308 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.491313 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.491313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.006743 Printed all double excitations greater than 0.199886 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 3 5.58504951D-01 3.08132262D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.37205610 2 0.44951980 3 0.55850495 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.03081323 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3429061085 9.3309498663 2 0.3932469425 10.7007936410 3 0.4422526043 12.0343055331 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.675736572379975 @@ 3 2 -108.625395738407036 @@ 3 3 -108.576390076589263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1109 % Double Excitation Contribution : 83.8891 % ||T1||/||T2|| : 0.4382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.392190 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.194733 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.691677 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.531301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.080277 Printed all double excitations greater than 0.183182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0102 % Double Excitation Contribution : 99.9898 % ||T1||/||T2|| : 0.0101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.007144 | | 4 2 | 1 1 | 5 | | -0.007141 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.484260 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.484263 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484259 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.484253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.002020 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9627 % Double Excitation Contribution : 94.0373 % ||T1||/||T2|| : 0.2518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | -0.239803 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.331062 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.314800 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.813577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.048837 Printed all double excitations greater than 0.193946 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 1 3.81423188D-01 6.57949288D-03 *** CCRED WARNING **** COMPLEX VALUE. 2 3.81423188D-01-6.57949288D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.38142319 2 0.38142319 3 0.42180450 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00657949 2 -0.00657949 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3082255175 8.3872429795 2 0.3539493197 9.6314509303 3 0.4032739606 10.9736426825 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.710417163395377 @@ 3 2 -108.664693361137822 @@ 3 3 -108.615368720323090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0436 % Double Excitation Contribution (+/-): 6.0778 % / 92.8786 % ||T1||/||T2|| : 0.1027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.094699 | | 7 5 | 1 1 | 11 | | -0.021627 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.640405 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.239072 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.666945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.020431 Printed all double excitations greater than 0.198954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.5903 % Double Excitation Contribution (+/-): 12.7518 % / 27.6579 % ||T1||/||T2|| : 1.2144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.766048 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.401413 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.181643 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.351674 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.249337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.154389 Printed all double excitations greater than 0.127137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4474 % Double Excitation Contribution (+/-): 9.6488 % / 13.9038 % ||T1||/||T2|| : 1.8016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.868105 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.208926 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.101787 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.302569 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.222363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.174868 Printed all double excitations greater than 0.097062 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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 1 3.84796956D-01 1.03293015D-04 *** CCRED WARNING **** COMPLEX VALUE. 2 3.84796956D-01-1.03293015D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.38479696 2 0.38479696 3 0.42120661 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 1.032930D-04 2 -1.032930D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3086809258 8.3996352699 2 0.3816413139 10.3849884216 3 0.3848062360 10.4711103329 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.709961755090944 @@ 4 2 -108.637001367026585 @@ 4 3 -108.633836444926175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495981 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496000 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495982 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3593 % Double Excitation Contribution : 98.6407 % ||T1||/||T2|| : 0.1174 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 | 5 | | 0.080695 | | 3 2 | 1 1 | 3 | | 0.080695 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.218787 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.453640 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.467720 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.467720 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.453639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.023318 Printed all double excitations greater than 0.198636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0157 % Double Excitation Contribution : 99.9843 % ||T1||/||T2|| : 0.0125 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 | 5 | | -0.008546 | | 3 2 | 1 1 | 3 | | -0.008546 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495649 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495228 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495228 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.002502 Printed all double excitations greater than 0.199984 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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 0.2394761542 6.5164776413 2 0.3003268358 8.1723089185 3 0.4056785619 11.0390752123 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.779166526669727 @@ 4 2 -108.718315845040024 @@ 4 3 -108.612964119026245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0822 % Double Excitation Contribution (+/-): 0.0438 % / 99.8740 % ||T1||/||T2|| : 0.0287 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 | 5 | | -0.019839 | | 3 2 | 1 1 | 3 | | -0.019839 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.491681 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.491945 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.491945 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.491681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.005733 Printed all double excitations greater than 0.199918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2718 % Double Excitation Contribution (+/-): 0.1019 % / 99.6263 % ||T1||/||T2|| : 0.0522 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 | 5 | | -0.036621 | | 3 2 | 1 1 | 3 | | 0.036621 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489469 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493007 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.493006 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.489468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.010426 Printed all double excitations greater than 0.199728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9752 % Double Excitation Contribution (+/-): 10.1601 % / 86.8648 % ||T1||/||T2|| : 0.1751 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 | 5 | | -0.118981 | | 3 2 | 1 1 | 3 | | 0.118981 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.297970 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.411894 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.213279 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.414977 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.414976 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.213279 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.411897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.034497 Printed all double excitations greater than 0.197002 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2027507882 5.5171295959 2 0.3007303319 8.1832886055 3 0.6207099482 16.8903768839 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.815891892701160 @@ 5 2 -108.717912348954670 @@ 5 3 -108.397932732659925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4745 % Double Excitation Contribution : 4.5255 % ||T1||/||T2|| : 4.5931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.687780 | | 7 3 | 1 1 | 16 | | 0.687780 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.089483 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.089483 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.066019 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.066019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195422 Printed all double excitations greater than 0.042547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4908 % Double Excitation Contribution : 4.5092 % ||T1||/||T2|| : 4.6018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.717309 | | 6 2 | 1 1 | 13 | | -0.462616 | | 7 3 | 1 1 | 16 | | -0.462616 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.077808 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.048200 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.052008 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.052008 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.048200 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049048 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.049048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195439 Printed all double excitations greater than 0.042470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9720 % Double Excitation Contribution : 12.0280 % ||T1||/||T2|| : 2.7044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.366598 | | 5 1 | 1 2 | 7 | | 0.618060 | | 6 2 | 1 1 | 13 | | 0.393022 | | 7 3 | 1 1 | 16 | | 0.393022 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.144305 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.117623 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.117623 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.143175 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.143175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.187587 Printed all double excitations greater than 0.069363 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0274417949 0.7467292239 2 0.1142022342 3.1076008718 3 0.2901561387 7.8955501707 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.991200885995610 @@ 5 2 -108.904440446701415 @@ 5 3 -108.728486542189316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5223 % Double Excitation Contribution (+/-): 0.1324 % / 0.3452 % ||T1||/||T2|| : 14.4340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.694968 | | 7 3 | 1 1 | 16 | | 0.694968 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.005452 | | 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.004914 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003031 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003031 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.005452 | | 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004914 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006736 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006736 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.009796 | | 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004372 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.009796 | | 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004372 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004583 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002812 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003879 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005768 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004846 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003837 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.005977 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.005014 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003976 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003924 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003278 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003837 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009509 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005014 | | 6 3 2 3 | 1 1 1 1 | 13 13 | (+) 289 | 0.003630 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004169 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.005977 | | 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.005736 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004583 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002812 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003879 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005768 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004846 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010721 | | 5 5 1 5 | 4 2 1 1 | 4 16 | (+) 349 | 0.003630 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003651 | | 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.005736 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005986 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005986 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003976 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003924 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003278 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.007703 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003183 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.002917 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004379 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004379 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011313 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.006770 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011313 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003881 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003076 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003297 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.005681 | | 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003525 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.008722 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006459 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002840 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004895 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003439 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012156 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012779 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.004583 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012156 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002840 | | 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003143 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007878 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004396 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.007703 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011313 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003183 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004379 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.002917 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011313 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.006770 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003881 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003076 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004379 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003297 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.005681 | | 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003525 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.008722 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004895 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006459 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012156 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002840 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012779 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003439 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012156 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002840 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007878 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.004583 | | 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003143 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004396 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009509 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004169 | | 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003651 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199522 Printed all double excitations greater than 0.002765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4226 % Double Excitation Contribution (+/-): 0.0705 % / 0.5069 % ||T1||/||T2|| : 13.1217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.701058 | | 7 3 | 1 1 | 16 | | 0.701058 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.023400 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.023400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199422 Printed all double excitations greater than 0.015198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0506 % Double Excitation Contribution (+/-): 0.1362 % / 0.8131 % ||T1||/||T2|| : 10.2142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.976830 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.033119 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.033119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019487 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1944836558 5.2921694793 2 0.3515129144 9.5651529684 3 0.5787722074 15.7491929055 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.824159025123350 @@ 6 2 -108.667129766482631 @@ 6 3 -108.439870473479999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5239 % Double Excitation Contribution : 5.4761 % ||T1||/||T2|| : 4.1547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.966783 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074161 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.126513 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.048167 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.069018 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1542 % Double Excitation Contribution : 3.8458 % ||T1||/||T2|| : 5.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.971637 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.046605 | | 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.040488 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.060300 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.055212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196116 Printed all double excitations greater than 0.039221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.9499 % Double Excitation Contribution : 49.0501 % ||T1||/||T2|| : 1.0192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.690341 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.524073 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.189526 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.350502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.142758 Printed all double excitations greater than 0.140071 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1466985847 3.9918715507 2 0.2988546506 8.1322487197 3 0.5957253056 16.2105101745 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.871944096202228 @@ 6 2 -108.719788030302297 @@ 6 3 -108.422917375270558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9324 % Double Excitation Contribution (+/-): 0.1321 % / 0.9355 % ||T1||/||T2|| : 9.6263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.985045 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.020675 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022170 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.029024 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.028934 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.040990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1471 % Double Excitation Contribution (+/-): 0.0869 % / 0.7660 % ||T1||/||T2|| : 10.7820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.982610 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022667 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.024076 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.020893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7539 % Double Excitation Contribution (+/-): 0.5683 % / 18.6778 % ||T1||/||T2|| : 2.0484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.883554 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.172303 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.123855 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.330033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.179726 Printed all double excitations greater than 0.087741 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1944836558 5.2921694793 2 0.3515129144 9.5651529684 3 0.5787722074 15.7491929055 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.824159025123350 @@ 7 2 -108.667129766482631 @@ 7 3 -108.439870473480013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5239 % Double Excitation Contribution : 5.4761 % ||T1||/||T2|| : 4.1547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.966783 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074161 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.069018 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.048167 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.126513 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1542 % Double Excitation Contribution : 3.8458 % ||T1||/||T2|| : 5.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.971637 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.046605 | | 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.040488 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.060300 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.055212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196116 Printed all double excitations greater than 0.039221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.9499 % Double Excitation Contribution : 49.0501 % ||T1||/||T2|| : 1.0192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.690341 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.189526 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.524073 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.350502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.142758 Printed all double excitations greater than 0.140071 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1466985847 3.9918715507 2 0.2988546506 8.1322487197 3 0.5957253056 16.2105101745 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.871944096202228 @@ 7 2 -108.719788030302297 @@ 7 3 -108.422917375270572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9324 % Double Excitation Contribution (+/-): 0.1321 % / 0.9355 % ||T1||/||T2|| : 9.6263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.985045 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.020675 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022170 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.040990 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.028934 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.029024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1471 % Double Excitation Contribution (+/-): 0.0869 % / 0.7660 % ||T1||/||T2|| : 10.7820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.982610 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022667 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.024076 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.020893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7539 % Double Excitation Contribution (+/-): 0.5683 % / 18.6778 % ||T1||/||T2|| : 2.0484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.883554 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.123855 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.172303 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.330033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.179726 Printed all double excitations greater than 0.087741 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1798171514 4.8930735931 2 0.2027508784 5.5171320502 3 0.9003704388 24.5003259427 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.838825529520278 @@ 8 2 -108.815891802510023 @@ 8 3 -108.118272242033527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0815 % Double Excitation Contribution : 2.9185 % ||T1||/||T2|| : 5.7676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.693402 | | 7 2 | 1 1 | 3 | | -0.693402 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.043584 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.040050 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.040050 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.043584 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.035360 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.035360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4743 % Double Excitation Contribution : 4.5257 % ||T1||/||T2|| : 4.5930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.687780 | | 7 2 | 1 1 | 3 | | 0.687780 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.046044 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.050292 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.050292 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.046044 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.066015 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.066015 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.045680 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.045680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195422 Printed all double excitations greater than 0.042547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5301 % Double Excitation Contribution : 99.4699 % ||T1||/||T2|| : 0.0730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.015218 | | 7 2 | 1 1 | 3 | | 0.015217 | | 8 1 | 1 2 | 2 | | 0.067205 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.648793 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.648844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.014561 Printed all double excitations greater than 0.199469 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1142015952 3.1075834841 2 0.1548078162 4.2125349659 3 0.7168455921 19.5063608254 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.904441085689001 @@ 8 2 -108.863834864656326 @@ 8 3 -108.301797088793563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4225 % Double Excitation Contribution (+/-): 0.0705 % / 0.5069 % ||T1||/||T2|| : 13.1215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.701058 | | 7 2 | 1 1 | 3 | | 0.701058 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.016941 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.016941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199422 Printed all double excitations greater than 0.015198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0133 % Double Excitation Contribution (+/-): 0.0842 % / 0.9026 % ||T1||/||T2|| : 10.0171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.700358 | | 7 2 | 1 1 | 3 | | -0.700358 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.021566 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.021566 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.032333 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.032333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5109 % Double Excitation Contribution (+/-): 0.5488 % / 97.9403 % ||T1||/||T2|| : 0.1239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.037466 | | 8 1 | 1 2 | 2 | | -0.114852 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.684884 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.684884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.024583 Printed all double excitations greater than 0.198483 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.0186426808776474 Iter. 1: Coupled cluster CC3 energy : -109.0810132941772537 Iter. 2: Coupled cluster CC3 energy : -109.0593207488027758 Iter. 3: Coupled cluster CC3 energy : -109.0613305857125397 Iter. 4: Coupled cluster CC3 energy : -109.0630696006409153 Iter. 5: Coupled cluster CC3 energy : -109.0638678078247210 Iter. 6: Coupled cluster CC3 energy : -109.0645751175667186 Iter. 7: Coupled cluster CC3 energy : -109.0648381322646969 Iter. 8: Coupled cluster CC3 energy : -109.0648729276123703 Iter. 9: Coupled cluster CC3 energy : -109.0648734434358147 Iter. 10: Coupled cluster CC3 energy : -109.0648728410490236 Iter. 11: Coupled cluster CC3 energy : -109.0648736048683247 Iter. 12: Coupled cluster CC3 energy : -109.0648734153143806 Iter. 13: Coupled cluster CC3 energy : -109.0648736010303139 Iter. 14: Coupled cluster CC3 energy : -109.0648736655966502 Iter. 15: Coupled cluster CC3 energy : -109.0648737059200215 Iter. 16: Coupled cluster CC3 energy : -109.0648737478858266 Iter. 17: Coupled cluster CC3 energy : -109.0648737510310440 CC3 energy converged to within 0.10D-07 is -109.064873751031 Final 2-norm of the CC vector function: 1.14575647D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5658815021 Total RSTAR energy: -109.0186426809 Total CC3 energy: -109.0648737510 +--------------------------------------------+ ! 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: 1001 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= 0.381640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1905348539 5.1847171161 2 0.2697785995 7.3410491235 3 0.3252918501 8.8516415128 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.874338897087100 @@ 1 2 -108.795095151500405 @@ 1 3 -108.739581900953638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4070 % Double Excitation Contribution : 99.5930 % ||T1||/||T2|| : 0.0639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.042881 | | 3 3 | 1 1 | 13 | | 0.042881 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.407334 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.218385 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.407334 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.729638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.012760 Printed all double excitations greater than 0.199593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285514 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571022 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285514 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285512 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571021 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5394 % Double Excitation Contribution : 99.4606 % ||T1||/||T2|| : 0.0736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.050170 | | 3 3 | 1 1 | 13 | | -0.050170 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.445157 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.445158 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.461346 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.461344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9094 Printed all single excitations greater than 0.014689 Printed all double excitations greater than 0.199460 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= 0.325292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192130 5.228136 2 0.271191 7.379493 3 0.327327 8.907034 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= 0.327327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192074 5.226603 2 0.271141 7.378124 3 0.327257 8.905122 Converged root to diff. 0.000070 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.737616516139255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4124 % Double Excitation Contribution : 99.5876 % ||T1||/||T2|| : 0.0644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.043142 | | 3 3 | 1 1 | 13 | | 0.043142 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.407420 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.218360 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.407420 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.729653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.012844 Printed all double excitations greater than 0.199587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285522 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571029 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285521 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285517 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571022 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5617 % Double Excitation Contribution : 99.4383 % ||T1||/||T2|| : 0.0752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.051240 | | 3 3 | 1 1 | 13 | | -0.051240 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.448218 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.448218 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.458882 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.458882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9101 Printed all single excitations greater than 0.014990 Printed all double excitations greater than 0.199437 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= 0.271141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193598 5.268066 2 0.272497 7.415026 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= 0.272497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193562 5.267083 2 0.272465 7.414147 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.792408850117113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4174 % Double Excitation Contribution : 99.5826 % ||T1||/||T2|| : 0.0647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.043381 | | 3 3 | 1 1 | 13 | | 0.043381 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.407489 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.218337 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.407489 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.729681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.012922 Printed all double excitations greater than 0.199582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285527 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571036 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285527 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285521 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571028 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195613 5.322895 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195561 5.321484 Converged root to diff. 0.000052 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.869312802123972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4243 % Double Excitation Contribution : 99.5757 % ||T1||/||T2|| : 0.0653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.043701 | | 3 3 | 1 1 | 13 | | 0.043701 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.407593 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.218301 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.407593 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.729697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.013027 Printed all double excitations greater than 0.199575 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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= 0.436021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1919190798 5.2223838179 2 0.3651760353 9.9369453995 3 0.3661474810 9.9633797830 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.872954671223312 @@ 1 2 -108.699697715779649 @@ 1 3 -108.698726270031798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0889 % Double Excitation Contribution (+/-): 0.0447 % / 99.8665 % ||T1||/||T2|| : 0.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.020802 | | 3 3 | 1 1 | 13 | | 0.020802 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.981789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.005962 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9684 % Double Excitation Contribution (+/-): 14.9560 % / 84.0756 % ||T1||/||T2|| : 0.0989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.067382 | | 3 3 | 1 1 | 13 | | -0.067382 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.264308 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.213310 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.264308 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.213310 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.856598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.019682 Printed all double excitations greater than 0.199029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9437 % Double Excitation Contribution (+/-): 20.3486 % / 71.7077 % ||T1||/||T2|| : 0.2938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.278741 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.207456 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.207456 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.395431 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.552208 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.552208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.056369 Printed all double excitations greater than 0.191892 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= 0.366147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193908 5.276508 2 0.367796 10.008248 3 0.368825 10.036251 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= 0.368825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193833 5.274470 2 0.367699 10.005585 3 0.368726 10.033533 Converged root to diff. 0.000100 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.696148192667309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0888 % Double Excitation Contribution (+/-): 0.0446 % / 99.8667 % ||T1||/||T2|| : 0.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.020787 | | 3 3 | 1 1 | 13 | | 0.020787 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.981814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.005959 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0092 % Double Excitation Contribution (+/-): 14.9187 % / 84.0721 % ||T1||/||T2|| : 0.1010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.068849 | | 3 3 | 1 1 | 13 | | -0.068849 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.263890 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.213269 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.263890 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.213269 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.856682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.020092 Printed all double excitations greater than 0.198988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0252 % Double Excitation Contribution (+/-): 19.1148 % / 72.8600 % ||T1||/||T2|| : 0.2954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.280080 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.201631 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.201631 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.383379 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.559367 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.559367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.056658 Printed all double excitations greater than 0.191807 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= 0.367699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193865 5.275327 2 0.367738 10.006659 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.697135797305990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0888 % Double Excitation Contribution (+/-): 0.0446 % / 99.8667 % ||T1||/||T2|| : 0.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.020787 | | 3 3 | 1 1 | 13 | | 0.020787 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.981814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.005959 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0092 % Double Excitation Contribution (+/-): 14.9187 % / 84.0721 % ||T1||/||T2|| : 0.1010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.068849 | | 3 3 | 1 1 | 13 | | -0.068849 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.263891 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.213269 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.263891 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.213269 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.856682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.020092 Printed all double excitations greater than 0.198988 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198410 5.399002 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198298 5.395965 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198301 5.396040 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.866572905425457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0885 % Double Excitation Contribution (+/-): 0.0444 % / 99.8671 % ||T1||/||T2|| : 0.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.020753 | | 3 3 | 1 1 | 13 | | 0.020753 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.981876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.005950 Printed all double excitations greater than 0.199911 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.442253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2739850759 7.4555131689 2 0.3292655065 8.9597702053 3 0.3760855152 10.2338074487 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.790888675103076 @@ 2 2 -108.735608244500924 @@ 2 3 -108.688788235875847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8326 % Double Excitation Contribution : 92.1674 % ||T1||/||T2|| : 0.2915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.058897 | | 6 5 | 1 1 | 11 | | 0.270857 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.713636 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.223286 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.567525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.055973 Printed all double excitations greater than 0.192008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0104 % Double Excitation Contribution : 99.9896 % ||T1||/||T2|| : 0.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.007197 | | 4 3 | 1 1 | 10 | | -0.007197 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.492075 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.492075 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.492075 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.492075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.002036 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1205 % Double Excitation Contribution : 98.8795 % ||T1||/||T2|| : 0.1065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.027554 | | 6 5 | 1 1 | 11 | | 0.100231 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.420796 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.832733 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.235909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.021171 Printed all double excitations greater than 0.198876 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= 0.376086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276757 7.530952 2 0.331905 9.031593 3 0.378794 10.307520 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= 0.378794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276649 7.527991 2 0.331800 9.028734 3 0.378687 10.304602 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= 0.378687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276653 7.528118 2 0.331804 9.028848 3 0.378691 10.304717 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.686182351313334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0351 % Double Excitation Contribution : 91.9649 % ||T1||/||T2|| : 0.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.059328 | | 6 5 | 1 1 | 11 | | 0.274445 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.713191 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.222556 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.566775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.056692 Printed all double excitations greater than 0.191797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0103 % Double Excitation Contribution : 99.9897 % ||T1||/||T2|| : 0.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.007181 | | 4 3 | 1 1 | 10 | | -0.007181 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491908 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.491908 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491908 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.491908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.002031 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1810 % Double Excitation Contribution : 98.8190 % ||T1||/||T2|| : 0.1093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.027607 | | 6 5 | 1 1 | 11 | | 0.103145 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.418679 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.832808 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.237546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.021735 Printed all double excitations greater than 0.198815 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= 0.331804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278512 7.578700 2 0.333585 9.077314 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= 0.333585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278445 7.576883 2 0.333519 9.075502 Converged root to diff. 0.000067 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.731355161723670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1702 % Double Excitation Contribution : 91.8298 % ||T1||/||T2|| : 0.2983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.059610 | | 6 5 | 1 1 | 11 | | 0.276812 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.712836 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.222116 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.566306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.057167 Printed all double excitations greater than 0.191656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0103 % Double Excitation Contribution : 99.9897 % ||T1||/||T2|| : 0.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.007183 | | 4 3 | 1 1 | 10 | | -0.007182 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491796 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.491796 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491796 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.491796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.002032 Printed all double excitations greater than 0.199990 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280538 7.633833 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280463 7.631778 Converged root to diff. 0.000075 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.784411050211986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3247 % Double Excitation Contribution : 91.6753 % ||T1||/||T2|| : 0.3013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.059942 | | 6 5 | 1 1 | 11 | | 0.279492 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.712526 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.221589 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.565666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.057705 Printed all double excitations greater than 0.191494 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 0.371026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2376232697 6.4660580896 2 0.2863668343 7.7924379518 3 0.3092327294 8.4146506088 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.827250481311978 @@ 2 2 -108.778506916779705 @@ 2 3 -108.755641021673341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4347 % Double Excitation Contribution (+/-): 4.8210 % / 93.7443 % ||T1||/||T2|| : 0.1206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.085135 | | 6 5 | 1 1 | 11 | | 0.079123 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.646738 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.211118 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.670103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.023956 Printed all double excitations greater than 0.198560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1277 % Double Excitation Contribution (+/-): 30.8502 % / 50.0221 % ||T1||/||T2|| : 0.4863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.433414 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.200334 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.549101 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.565891 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.346723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.087470 Printed all double excitations greater than 0.179858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0877 % Double Excitation Contribution (+/-): 0.0973 % / 99.8149 % ||T1||/||T2|| : 0.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.020945 | | 4 3 | 1 1 | 10 | | -0.020945 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493897 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493897 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493897 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.005924 Printed all double excitations greater than 0.199912 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= 0.309233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240107 6.533653 2 0.289240 7.870611 3 0.311713 8.482154 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= 0.311713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240010 6.531004 2 0.289129 7.867612 3 0.311617 8.479517 Converged root to diff. 0.000097 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.753257224182960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3709 % Double Excitation Contribution (+/-): 4.8411 % / 93.7880 % ||T1||/||T2|| : 0.1179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.085601 | | 6 5 | 1 1 | 11 | | 0.074447 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.646978 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.211632 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.670107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.023417 Printed all double excitations greater than 0.198624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7342 % Double Excitation Contribution (+/-): 30.5614 % / 49.7044 % ||T1||/||T2|| : 0.4958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.440248 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.200773 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.546525 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.564088 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.344996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.088846 Printed all double excitations greater than 0.179182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0882 % Double Excitation Contribution (+/-): 0.0972 % / 99.8147 % ||T1||/||T2|| : 0.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.020996 | | 4 3 | 1 1 | 10 | | -0.020996 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493871 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493871 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493871 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.005938 Printed all double excitations greater than 0.199912 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= 0.289129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240886 6.554854 2 0.290133 7.894931 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= 0.290133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240848 6.553799 2 0.290089 7.893729 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.774784528629141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3520 % Double Excitation Contribution (+/-): 4.8486 % / 93.7994 % ||T1||/||T2|| : 0.1171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.085788 | | 6 5 | 1 1 | 11 | | 0.072947 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.647050 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.211818 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.670082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.023255 Printed all double excitations greater than 0.198643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9341 % Double Excitation Contribution (+/-): 30.4678 % / 49.5981 % ||T1||/||T2|| : 0.4990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.442476 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.200942 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.545687 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.563458 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.344450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.089295 Printed all double excitations greater than 0.178959 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242701 6.604233 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242632 6.602353 Converged root to diff. 0.000069 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.822241730274939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3101 % Double Excitation Contribution (+/-): 4.8567 % / 93.8332 % ||T1||/||T2|| : 0.1152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.086147 | | 6 5 | 1 1 | 11 | | 0.069571 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.647197 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.212038 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.670115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.022892 Printed all double excitations greater than 0.198686 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.442253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2739850787 7.4555132444 2 0.3292655073 8.9597702252 3 0.3760855159 10.2338074696 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.790888672329260 @@ 3 2 -108.735608243768851 @@ 3 3 -108.688788235107594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8326 % Double Excitation Contribution : 92.1674 % ||T1||/||T2|| : 0.2915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.058897 | | 7 5 | 1 1 | 11 | | 0.270857 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.223286 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.713636 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.567525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.055973 Printed all double excitations greater than 0.192008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0104 % Double Excitation Contribution : 99.9896 % ||T1||/||T2|| : 0.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.007197 | | 4 2 | 1 1 | 5 | | -0.007197 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492075 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.492075 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.492075 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.492075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.002036 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1205 % Double Excitation Contribution : 98.8795 % ||T1||/||T2|| : 0.1065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.027554 | | 7 5 | 1 1 | 11 | | -0.100231 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.420796 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.235909 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.832733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.021171 Printed all double excitations greater than 0.198876 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= 0.376086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276757 7.530952 2 0.331905 9.031593 3 0.378794 10.307520 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= 0.378794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276649 7.527991 2 0.331800 9.028734 3 0.378687 10.304602 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= 0.378687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276653 7.528118 2 0.331804 9.028848 3 0.378691 10.304717 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.686182351312198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0351 % Double Excitation Contribution : 91.9649 % ||T1||/||T2|| : 0.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.059328 | | 7 5 | 1 1 | 11 | | 0.274445 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.222556 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.713191 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.566775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.056692 Printed all double excitations greater than 0.191797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0103 % Double Excitation Contribution : 99.9897 % ||T1||/||T2|| : 0.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.007181 | | 4 2 | 1 1 | 5 | | -0.007181 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.491908 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.491908 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491908 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.491908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.002031 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1810 % Double Excitation Contribution : 98.8190 % ||T1||/||T2|| : 0.1093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.027607 | | 7 5 | 1 1 | 11 | | -0.103145 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.418679 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.237546 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.832808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.021735 Printed all double excitations greater than 0.198815 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= 0.331804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278512 7.578700 2 0.333585 9.077314 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= 0.333585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278445 7.576883 2 0.333519 9.075502 Converged root to diff. 0.000067 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.731355161722632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1702 % Double Excitation Contribution : 91.8298 % ||T1||/||T2|| : 0.2983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.059610 | | 7 5 | 1 1 | 11 | | 0.276812 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.222116 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.712836 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.566306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.057167 Printed all double excitations greater than 0.191656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0103 % Double Excitation Contribution : 99.9897 % ||T1||/||T2|| : 0.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.007182 | | 4 2 | 1 1 | 5 | | -0.007183 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.491796 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.491796 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491796 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.491796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.002032 Printed all double excitations greater than 0.199990 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280538 7.633833 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280463 7.631778 Converged root to diff. 0.000075 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.784411050212015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3247 % Double Excitation Contribution : 91.6753 % ||T1||/||T2|| : 0.3013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.059942 | | 7 5 | 1 1 | 11 | | 0.279492 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.221589 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.712526 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.565666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.057705 Printed all double excitations greater than 0.191494 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 0.403274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2362667849 6.4291462587 2 0.2847926648 7.7496026209 3 0.3078789483 8.3778123530 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.828606966177219 @@ 3 2 -108.780081086272986 @@ 3 3 -108.756994802708803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4729 % Double Excitation Contribution (+/-): 4.8099 % / 93.7172 % ||T1||/||T2|| : 0.1223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.084856 | | 7 5 | 1 1 | 11 | | 0.081787 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.646591 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.210834 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.670095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.024272 Printed all double excitations greater than 0.198522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8036 % Double Excitation Contribution (+/-): 31.0012 % / 50.1952 % ||T1||/||T2|| : 0.4812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.429718 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.566888 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.200044 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.550440 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.347646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.086726 Printed all double excitations greater than 0.180218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0875 % Double Excitation Contribution (+/-): 0.0975 % / 99.8150 % ||T1||/||T2|| : 0.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.020914 | | 4 2 | 1 1 | 5 | | -0.020915 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.493909 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.493916 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493918 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | -0.493915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.005915 Printed all double excitations greater than 0.199912 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= 0.307879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240160 6.535076 2 0.289301 7.872267 3 0.311766 8.483586 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= 0.311766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240007 6.530928 2 0.289130 7.867639 3 0.311615 8.479477 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= 0.311615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240013 6.531091 2 0.289136 7.867792 3 0.311621 8.479637 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.753252800451563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3700 % Double Excitation Contribution (+/-): 4.8414 % / 93.7887 % ||T1||/||T2|| : 0.1179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.085592 | | 7 5 | 1 1 | 11 | | 0.074397 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.646977 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.211638 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.670117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.023409 Printed all double excitations greater than 0.198625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7448 % Double Excitation Contribution (+/-): 30.5553 % / 49.6999 % ||T1||/||T2|| : 0.4960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.440369 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.564058 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.200760 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.546471 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.344979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.088870 Printed all double excitations greater than 0.179171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0882 % Double Excitation Contribution (+/-): 0.0972 % / 99.8147 % ||T1||/||T2|| : 0.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.020997 | | 4 2 | 1 1 | 5 | | -0.020997 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.493870 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.493871 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493871 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | -0.493871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.005939 Printed all double excitations greater than 0.199912 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= 0.289136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240886 6.554847 2 0.290133 7.894923 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= 0.290133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240848 6.553801 2 0.290089 7.893710 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.774785232869235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3520 % Double Excitation Contribution (+/-): 4.8487 % / 93.7993 % ||T1||/||T2|| : 0.1171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.085789 | | 7 5 | 1 1 | 11 | | 0.072945 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.647050 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.211820 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.670081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.023255 Printed all double excitations greater than 0.198643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9331 % Double Excitation Contribution (+/-): 30.4686 % / 49.5984 % ||T1||/||T2|| : 0.4990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.442465 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.563460 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.200940 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.545694 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.344451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.089293 Printed all double excitations greater than 0.178960 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242701 6.604233 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242632 6.602353 Converged root to diff. 0.000069 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.822241727729590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3101 % Double Excitation Contribution (+/-): 4.8568 % / 93.8331 % ||T1||/||T2|| : 0.1152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.086147 | | 7 5 | 1 1 | 11 | | 0.069570 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.647198 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.212039 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.670114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.022892 Printed all double excitations greater than 0.198686 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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= 0.384806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2696974670 7.3388413946 2 0.3251713778 8.8483632963 3 0.3377699118 9.1911868449 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.795176284044999 @@ 4 2 -108.739702373197360 @@ 4 3 -108.727103839217719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495767 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495768 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495768 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2822 % Double Excitation Contribution : 99.7178 % ||T1||/||T2|| : 0.0532 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 | 5 | | 0.036289 | | 3 2 | 1 1 | 3 | | 0.036289 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.277545 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.656485 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.656485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.010625 Printed all double excitations greater than 0.199718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5005 % Double Excitation Contribution : 99.4995 % ||T1||/||T2|| : 0.0709 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 | 5 | | -0.048764 | | 3 2 | 1 1 | 3 | | -0.048764 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.673681 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.673681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.014150 Printed all double excitations greater than 0.199499 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= 0.337770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270882 7.371076 2 0.326884 8.894968 3 0.339067 9.226483 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= 0.339067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270850 7.370197 2 0.326838 8.893723 3 0.339032 9.225527 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.725841855346658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495770 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495771 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495771 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2920 % Double Excitation Contribution : 99.7080 % ||T1||/||T2|| : 0.0541 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 | 5 | | 0.036940 | | 3 2 | 1 1 | 3 | | 0.036940 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.274788 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.656984 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.656984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.010808 Printed all double excitations greater than 0.199708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5048 % Double Excitation Contribution : 99.4952 % ||T1||/||T2|| : 0.0712 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 | 5 | | -0.048982 | | 3 2 | 1 1 | 3 | | -0.048982 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.673858 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.673858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.014210 Printed all double excitations greater than 0.199495 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= 0.326838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271152 7.378419 2 0.327274 8.905572 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= 0.327274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271141 7.378126 2 0.327259 8.905159 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.737615179886788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495772 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495773 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495773 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2937 % Double Excitation Contribution : 99.7063 % ||T1||/||T2|| : 0.0543 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 | 5 | | 0.037047 | | 3 2 | 1 1 | 3 | | 0.037047 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.274498 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.657061 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.657061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.010838 Printed all double excitations greater than 0.199706 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272496 7.414986 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272463 7.414109 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.792410257550557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495776 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495777 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495776 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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= 0.405679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1927955748 5.2462344606 2 0.2448081964 6.6615698910 3 0.3546769313 9.6512502475 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.872078176203289 @@ 4 2 -108.820065554594152 @@ 4 3 -108.710196819749115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0889 % Double Excitation Contribution (+/-): 0.0446 % / 99.8665 % ||T1||/||T2|| : 0.0298 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 | 5 | | -0.020804 | | 3 2 | 1 1 | 3 | | -0.020804 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.494976 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.486821 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.486821 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.494976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.005963 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2388 % Double Excitation Contribution (+/-): 0.1598 % / 99.6014 % ||T1||/||T2|| : 0.0489 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 | 5 | | -0.034363 | | 3 2 | 1 1 | 3 | | 0.034363 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.509740 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.465111 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.465111 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.509740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.009774 Printed all double excitations greater than 0.199761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2458 % Double Excitation Contribution (+/-): 10.0488 % / 88.7054 % ||T1||/||T2|| : 0.1123 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 | 5 | | -0.076267 | | 3 2 | 1 1 | 3 | | 0.076267 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.452701 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.338911 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.215055 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.423000 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.423000 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.215055 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.338911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.022323 Printed all double excitations greater than 0.198750 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= 0.354677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194225 5.285127 2 0.246567 6.709429 3 0.356480 9.700322 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= 0.356480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194175 5.283768 2 0.246506 6.707781 3 0.356421 9.698701 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.708453038506534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0887 % Double Excitation Contribution (+/-): 0.0446 % / 99.8667 % ||T1||/||T2|| : 0.0298 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 | 5 | | -0.020778 | | 3 2 | 1 1 | 3 | | -0.020778 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.494933 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.486884 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.486884 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.494933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.005956 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2394 % Double Excitation Contribution (+/-): 0.1569 % / 99.6036 % ||T1||/||T2|| : 0.0490 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 | 5 | | -0.034404 | | 3 2 | 1 1 | 3 | | 0.034404 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.509181 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.465956 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.465956 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.509181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.009786 Printed all double excitations greater than 0.199760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2843 % Double Excitation Contribution (+/-): 10.0875 % / 88.6282 % ||T1||/||T2|| : 0.1141 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 | 5 | | -0.077477 | | 3 2 | 1 1 | 3 | | 0.077477 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.446932 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.341746 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.215412 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.423146 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.423146 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.215412 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.341746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.022665 Printed all double excitations greater than 0.198712 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= 0.246506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197090 5.363102 2 0.250056 6.804373 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= 0.250056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196999 5.360621 2 0.249947 6.801397 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= 0.249947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197002 5.360697 2 0.249950 6.801488 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.814923655420884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0885 % Double Excitation Contribution (+/-): 0.0444 % / 99.8671 % ||T1||/||T2|| : 0.0298 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 | 5 | | -0.020752 | | 3 2 | 1 1 | 3 | | -0.020752 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.494746 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.487113 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.487113 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.494746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.005949 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2412 % Double Excitation Contribution (+/-): 0.1513 % / 99.6075 % ||T1||/||T2|| : 0.0492 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 | 5 | | -0.034525 | | 3 2 | 1 1 | 3 | | 0.034525 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.508022 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.467663 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.467663 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.508023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.009822 Printed all double excitations greater than 0.199759 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198333 5.396917 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198300 5.396018 Converged root to diff. 0.000033 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.866573734510666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0884 % Double Excitation Contribution (+/-): 0.0444 % / 99.8672 % ||T1||/||T2|| : 0.0298 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 | 5 | | -0.020744 | | 3 2 | 1 1 | 3 | | -0.020744 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.494718 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.487153 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.487153 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.494718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.005947 Printed all double excitations greater than 0.199912 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.620710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1219057786 3.3172249779 2 0.1309790773 3.5641219950 3 0.4473098628 12.1719205384 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.942967972467770 @@ 5 2 -108.933894673764613 @@ 5 3 -108.617563888199882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1235 % Double Excitation Contribution : 2.8765 % ||T1||/||T2|| : 5.8107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.291201 | | 6 2 | 1 1 | 13 | | -0.659583 | | 7 3 | 1 1 | 16 | | -0.659583 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.038580 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.038580 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063592 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.033920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7978 % Double Excitation Contribution : 3.2022 % ||T1||/||T2|| : 5.4980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.694720 | | 7 3 | 1 1 | 16 | | 0.694720 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039623 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039623 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.040480 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.075777 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.040480 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.075777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.035790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8695 % Double Excitation Contribution : 8.1305 % ||T1||/||T2|| : 3.3615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.901024 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.136586 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.079120 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.079120 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.093169 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.093169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.191697 Printed all double excitations greater than 0.057028 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.447310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147254 4.006977 2 0.173186 4.712638 3 0.467768 12.728604 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145621 3.962540 2 0.168463 4.584120 3 0.465552 12.668311 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145800 3.967411 2 0.168991 4.598474 3 0.465796 12.674949 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145781 3.966893 2 0.168937 4.597019 3 0.465772 12.674291 Converged root to diff. 0.000024 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.599102113666390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6858 % Double Excitation Contribution : 3.3142 % ||T1||/||T2|| : 5.4012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.694169 | | 7 3 | 1 1 | 16 | | 0.694169 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039842 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039842 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.040720 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.075410 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.040720 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.075410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196658 Printed all double excitations greater than 0.036410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0120 % Double Excitation Contribution : 2.9880 % ||T1||/||T2|| : 5.6980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.373991 | | 6 2 | 1 1 | 13 | | -0.638273 | | 7 3 | 1 1 | 16 | | -0.638273 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.040024 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.040421 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.040421 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.064051 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196989 Printed all double excitations greater than 0.034572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5560 % Double Excitation Contribution : 8.4440 % ||T1||/||T2|| : 3.2928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.876409 | | 6 2 | 1 1 | 13 | | 0.213342 | | 7 3 | 1 1 | 16 | | 0.213342 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.138756 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.082747 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.082747 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.098587 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.098587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.191370 Printed all double excitations greater than 0.058117 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164548 4.477592 2 0.217563 5.920177 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162054 4.409706 2 0.211783 5.762919 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162356 4.417919 2 0.212502 5.782477 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162319 4.416925 2 0.212414 5.780077 Converged root to diff. 0.000088 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.852459819554795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5441 % Double Excitation Contribution : 3.4559 % ||T1||/||T2|| : 5.2855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.693466 | | 7 3 | 1 1 | 16 | | 0.693466 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040015 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.044323 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.044323 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040015 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.040776 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.074728 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.040776 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.074728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.196514 Printed all double excitations greater than 0.037180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7629 % Double Excitation Contribution : 3.2371 % ||T1||/||T2|| : 5.4673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.467971 | | 6 2 | 1 1 | 13 | | -0.606079 | | 7 3 | 1 1 | 16 | | -0.606079 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.050099 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.042904 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.042904 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063055 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196736 Printed all double excitations greater than 0.035984 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164874 4.486456 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164751 4.483089 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164756 4.483249 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.900117377316860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5232 % Double Excitation Contribution : 3.4768 % ||T1||/||T2|| : 5.2689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.693357 | | 7 3 | 1 1 | 16 | | 0.693357 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040029 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.045562 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.045562 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040029 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.040759 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.074594 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.040759 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.074594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196492 Printed all double excitations greater than 0.037293 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.290156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0354468872 0.9645588654 2 0.0943680966 2.5678865345 3 0.2790679459 7.5938250963 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.029426863875898 @@ 5 2 -108.970505654404064 @@ 5 3 -108.785805805142317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4843 % Double Excitation Contribution (+/-): 0.1212 % / 0.3945 % ||T1||/||T2|| : 13.8895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.697380 | | 7 3 | 1 1 | 16 | | 0.697380 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015232 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4979 % Double Excitation Contribution (+/-): 0.0779 % / 0.4241 % ||T1||/||T2|| : 14.0773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.702729 | | 7 3 | 1 1 | 16 | | 0.702729 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014863 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014863 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.014624 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0111 % Double Excitation Contribution (+/-): 0.1281 % / 0.8607 % ||T1||/||T2|| : 10.0062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.978269 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.033133 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.033133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019889 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035493 0.965813 2 0.094787 2.579281 3 0.279257 7.598960 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035492 0.965791 2 0.094780 2.579091 3 0.279254 7.598876 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.785620176855360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4842 % Double Excitation Contribution (+/-): 0.1212 % / 0.3945 % ||T1||/||T2|| : 13.8883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.697361 | | 7 3 | 1 1 | 16 | | 0.697361 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015241 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4976 % Double Excitation Contribution (+/-): 0.0779 % / 0.4246 % ||T1||/||T2|| : 14.0723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.702722 | | 7 3 | 1 1 | 16 | | 0.702722 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014859 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014859 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.014609 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0112 % Double Excitation Contribution (+/-): 0.1281 % / 0.8607 % ||T1||/||T2|| : 10.0067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.978253 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.033138 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.033138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019888 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.094780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036351 0.989163 2 0.100869 2.744773 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.100869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036329 0.988558 2 0.100696 2.740080 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.100696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036329 0.988576 2 0.100701 2.740214 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.964172746223227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4877 % Double Excitation Contribution (+/-): 0.1201 % / 0.3923 % ||T1||/||T2|| : 13.9349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.697036 | | 7 3 | 1 1 | 16 | | 0.697036 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015069 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4933 % Double Excitation Contribution (+/-): 0.0763 % / 0.4304 % ||T1||/||T2|| : 14.0126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.702610 | | 7 3 | 1 1 | 16 | | 0.702610 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014831 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014831 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.014582 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014237 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.036329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036589 0.995630 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.036589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036588 0.995606 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.028285912201625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4885 % Double Excitation Contribution (+/-): 0.1198 % / 0.3917 % ||T1||/||T2|| : 13.9460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.696945 | | 7 3 | 1 1 | 16 | | 0.696945 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015024 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014304 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.578772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1590336612 4.3275260568 2 0.3103982544 8.4463661592 3 0.5116422717 13.9224944344 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.905840089848269 @@ 6 2 -108.754475496607640 @@ 6 3 -108.553231479291028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4664 % Double Excitation Contribution : 4.5336 % ||T1||/||T2|| : 4.5888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.974410 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078114 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.105639 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.055511 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195414 Printed all double excitations greater than 0.042585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2934 % Double Excitation Contribution : 3.7066 % ||T1||/||T2|| : 5.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.975267 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.054725 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.075856 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.042190 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.043506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196258 Printed all double excitations greater than 0.038505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6169 % Double Excitation Contribution : 65.3831 % ||T1||/||T2|| : 0.7276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.567189 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.613831 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.244093 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.400232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.117672 Printed all double excitations greater than 0.161720 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162764 4.429030 2 0.314094 8.546943 3 0.515425 14.025439 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162570 4.423741 2 0.313899 8.541634 3 0.515224 14.019951 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162580 4.424013 2 0.313909 8.541908 3 0.515236 14.020292 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.549637478421644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3588 % Double Excitation Contribution : 4.6412 % ||T1||/||T2|| : 4.5328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.973802 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078358 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.108334 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.057278 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.053774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195304 Printed all double excitations greater than 0.043087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2918 % Double Excitation Contribution : 3.7082 % ||T1||/||T2|| : 5.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.975136 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.054461 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.075411 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.041884 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.043247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3355 % Double Excitation Contribution : 64.6645 % ||T1||/||T2|| : 0.7392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.572716 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.609817 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.240496 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.399846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.118887 Printed all double excitations greater than 0.160828 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171198 4.658524 2 0.322794 8.783677 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170878 4.649837 2 0.322463 8.774662 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170890 4.650148 2 0.322475 8.774993 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.742398693357202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1185 % Double Excitation Contribution : 4.8815 % ||T1||/||T2|| : 4.4142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.972406 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078771 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.114210 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.060986 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195057 Printed all double excitations greater than 0.044188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2886 % Double Excitation Contribution : 3.7114 % ||T1||/||T2|| : 5.0935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.974806 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.053736 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.074190 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.041086 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.042586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038530 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175736 4.782025 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175598 4.778274 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175602 4.778378 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.889271590791481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9951 % Double Excitation Contribution : 5.0049 % ||T1||/||T2|| : 4.3567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.971658 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078877 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.117172 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.062793 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.194931 Printed all double excitations greater than 0.044743 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.595725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1178202030 3.2060508126 2 0.2675332291 7.2799494859 3 0.5159030063 14.0384349207 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.947053547989938 @@ 6 2 -108.797340521935254 @@ 6 3 -108.548970744685761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0243 % Double Excitation Contribution (+/-): 0.1680 % / 0.8077 % ||T1||/||T2|| : 10.0744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.989079 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027805 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022788 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.022363 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.036379 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.019878 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1540 % Double Excitation Contribution (+/-): 0.0855 % / 0.7605 % ||T1||/||T2|| : 10.8259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.985975 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027565 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.027101 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.025409 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.020545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0318 % Double Excitation Contribution (+/-): 9.9314 % / 74.0368 % ||T1||/||T2|| : 0.4370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.108168 | | 6 1 | 1 1 | 1 | | 0.376702 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.613846 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.281266 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.550683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.080080 Printed all double excitations greater than 0.183268 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121758 3.313209 2 0.271187 7.379371 3 0.521341 14.186415 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121513 3.306531 2 0.270957 7.373116 3 0.520999 14.177093 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121528 3.306950 2 0.270971 7.373502 3 0.521022 14.177724 Converged root to diff. -0.000023 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.543851980702613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0127 % Double Excitation Contribution (+/-): 0.1657 % / 0.8216 % ||T1||/||T2|| : 10.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.988903 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027456 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022880 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.022857 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.037239 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.020864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1551 % Double Excitation Contribution (+/-): 0.0852 % / 0.7597 % ||T1||/||T2|| : 10.8331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.985908 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027376 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.027020 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.025235 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.020389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9007 % Double Excitation Contribution (+/-): 9.4716 % / 72.6278 % ||T1||/||T2|| : 0.4669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.108335 | | 6 1 | 1 1 | 1 | | 0.401373 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.601946 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.274686 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.553561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.084618 Printed all double excitations greater than 0.181217 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130523 3.551714 2 0.279721 7.611584 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130277 3.545028 2 0.279474 7.604882 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130284 3.545221 2 0.279481 7.605070 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.785392570219429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9881 % Double Excitation Contribution (+/-): 0.1598 % / 0.8520 % ||T1||/||T2|| : 9.8908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.988460 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026564 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023043 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023921 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.039020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1590 % Double Excitation Contribution (+/-): 0.0844 % / 0.7566 % ||T1||/||T2|| : 10.8583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.985693 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026842 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.026738 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.024743 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.019960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018341 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134148 3.650354 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134059 3.647939 Converged root to diff. 0.000089 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.930814448681716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9795 % Double Excitation Contribution (+/-): 0.1571 % / 0.8634 % ||T1||/||T2|| : 9.8483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.988255 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026162 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023087 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.020719 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024342 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.039650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020204 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.578772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1590336612 4.3275260568 2 0.3103982544 8.4463661592 3 0.5116422717 13.9224944344 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.905840089848269 @@ 7 2 -108.754475496607640 @@ 7 3 -108.553231479291028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4664 % Double Excitation Contribution : 4.5336 % ||T1||/||T2|| : 4.5888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.974410 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078114 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.055511 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.105639 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195414 Printed all double excitations greater than 0.042585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2934 % Double Excitation Contribution : 3.7066 % ||T1||/||T2|| : 5.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.975267 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.054725 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.075856 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.042190 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.043506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196258 Printed all double excitations greater than 0.038505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6169 % Double Excitation Contribution : 65.3831 % ||T1||/||T2|| : 0.7276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.567189 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.244093 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.613831 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.400232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.117672 Printed all double excitations greater than 0.161720 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162764 4.429030 2 0.314094 8.546943 3 0.515425 14.025439 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162570 4.423741 2 0.313899 8.541634 3 0.515224 14.019951 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162580 4.424013 2 0.313909 8.541908 3 0.515236 14.020292 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.549637478421658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3588 % Double Excitation Contribution : 4.6412 % ||T1||/||T2|| : 4.5328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.973802 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078358 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.057278 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.108334 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.053774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195304 Printed all double excitations greater than 0.043087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2918 % Double Excitation Contribution : 3.7082 % ||T1||/||T2|| : 5.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.975136 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.054461 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.075411 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.041884 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.043247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3355 % Double Excitation Contribution : 64.6645 % ||T1||/||T2|| : 0.7392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.572716 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.240496 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.609817 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.399846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.118887 Printed all double excitations greater than 0.160828 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171198 4.658524 2 0.322794 8.783677 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170878 4.649837 2 0.322463 8.774662 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170890 4.650148 2 0.322475 8.774993 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.742398693357202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1185 % Double Excitation Contribution : 4.8815 % ||T1||/||T2|| : 4.4142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.972406 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078771 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.060986 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.114210 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195057 Printed all double excitations greater than 0.044188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2886 % Double Excitation Contribution : 3.7114 % ||T1||/||T2|| : 5.0935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.974806 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.053736 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.074190 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.041086 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.042586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038530 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175736 4.782025 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175598 4.778274 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175602 4.778378 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.889271590791481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9951 % Double Excitation Contribution : 5.0049 % ||T1||/||T2|| : 4.3567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.971658 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078877 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.062793 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.117172 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.194931 Printed all double excitations greater than 0.044743 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.595725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1178202030 3.2060508126 2 0.2675332291 7.2799494859 3 0.5159030063 14.0384349207 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.947053547989952 @@ 7 2 -108.797340521935254 @@ 7 3 -108.548970744685761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0243 % Double Excitation Contribution (+/-): 0.1680 % / 0.8077 % ||T1||/||T2|| : 10.0744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.989079 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027805 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022788 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.036379 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.022363 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.019878 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1540 % Double Excitation Contribution (+/-): 0.0855 % / 0.7605 % ||T1||/||T2|| : 10.8259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.985975 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027565 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.027101 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.025409 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.020545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0318 % Double Excitation Contribution (+/-): 9.9314 % / 74.0368 % ||T1||/||T2|| : 0.4370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.108168 | | 7 1 | 1 1 | 1 | | 0.376702 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.281266 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.613846 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.550683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.080080 Printed all double excitations greater than 0.183268 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121758 3.313209 2 0.271187 7.379371 3 0.521341 14.186415 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121513 3.306531 2 0.270957 7.373116 3 0.520999 14.177093 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121528 3.306950 2 0.270971 7.373502 3 0.521022 14.177724 Converged root to diff. -0.000023 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.543851980702613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0127 % Double Excitation Contribution (+/-): 0.1657 % / 0.8216 % ||T1||/||T2|| : 10.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.988903 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027456 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022880 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.037239 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.022857 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1551 % Double Excitation Contribution (+/-): 0.0852 % / 0.7597 % ||T1||/||T2|| : 10.8331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.985908 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027376 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.027020 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.025235 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.020389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9007 % Double Excitation Contribution (+/-): 9.4716 % / 72.6278 % ||T1||/||T2|| : 0.4669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.108335 | | 7 1 | 1 1 | 1 | | 0.401373 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.274686 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.601946 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.553561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.084618 Printed all double excitations greater than 0.181217 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130523 3.551714 2 0.279721 7.611584 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130277 3.545028 2 0.279474 7.604882 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130284 3.545221 2 0.279481 7.605070 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.785392570219429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9881 % Double Excitation Contribution (+/-): 0.1598 % / 0.8520 % ||T1||/||T2|| : 9.8908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.988460 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026564 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023043 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.039020 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1590 % Double Excitation Contribution (+/-): 0.0844 % / 0.7566 % ||T1||/||T2|| : 10.8583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.985693 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026842 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.026738 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.024743 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.019960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018341 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134148 3.650354 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134059 3.647939 Converged root to diff. 0.000089 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.930814448681730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9795 % Double Excitation Contribution (+/-): 0.1571 % / 0.8634 % ||T1||/||T2|| : 9.8483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.988255 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026162 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023087 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.039650 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024342 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.020719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020204 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.900370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0539166241 1.4671459750 2 0.0828403444 2.2542004408 3 0.7262626601 19.7626122823 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.010957126881465 @@ 8 2 -108.982033406583525 @@ 8 3 -108.338611090895597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4098 % Double Excitation Contribution : 1.5902 % ||T1||/||T2|| : 7.8668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.700591 | | 7 2 | 1 1 | 3 | | -0.700590 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.007954 | | 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006868 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.007954 | | 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006868 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005983 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005983 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.007911 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.007911 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013071 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013071 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.011882 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014048 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.015798 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015458 | | 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005541 | | 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005273 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.015798 | | 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005273 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005541 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.011882 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009743 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009743 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014048 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015458 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005306 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013313 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022116 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.007218 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022116 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.005974 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005937 | | 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005500 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006628 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006036 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.007218 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009339 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006235 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006357 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008302 | | 6 1 1 3 | 3 5 1 1 | 3 10 | 299 | 0.005075 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008050 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008050 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024205 | | 2 1 5 3 | 2 4 1 1 | 15 9 | 296 | 0.005075 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024205 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006357 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005134 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008302 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008253 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005306 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013313 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.007218 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.007218 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022116 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006036 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022116 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.005974 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005937 | | 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005500 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006628 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009339 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006235 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006357 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008302 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008050 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008050 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024205 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006357 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008302 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024205 | | 3 4 5 3 | 2 1 1 1 | 15 10 | 506 | 0.005075 | | 7 6 1 5 | 3 1 1 1 | 3 11 | 509 | -0.005075 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005134 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008253 | | 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.006930 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.022990 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019152 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014048 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007386 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011587 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007525 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006773 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006667 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.011882 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.008815 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010510 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008574 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.018812 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006828 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007096 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009249 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.011882 | | 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.006930 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014048 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010510 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.008815 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008574 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.022990 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007386 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011587 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006773 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006667 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006828 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009249 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019152 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.018812 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007096 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.005044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.2542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0217 % Double Excitation Contribution : 2.9783 % ||T1||/||T2|| : 5.7075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.695889 | | 7 2 | 1 1 | 3 | | 0.695889 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.038648 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.075779 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.038648 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.075779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.034516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5542 % Double Excitation Contribution : 99.4458 % ||T1||/||T2|| : 0.0747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.036490 | | 7 2 | 1 1 | 3 | | 0.036490 | | 8 1 | 1 2 | 2 | | 0.052246 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.690214 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.690230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.014889 Printed all double excitations greater than 0.199445 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.726263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092690 2.522213 2 0.117339 3.192949 3 0.754179 20.522260 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.754179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.087921 2.392458 2 0.113031 3.075729 3 0.750420 20.419957 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.750420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.088587 2.410578 2 0.113632 3.092071 3 0.750939 20.434087 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.750939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.088499 2.408179 2 0.113552 3.089895 3 0.750868 20.432145 Converged root to diff. 0.000071 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.314006213207890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3647 % Double Excitation Contribution : 1.6353 % ||T1||/||T2|| : 7.7557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.700195 | | 7 2 | 1 1 | 3 | | -0.700195 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.008237 | | 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006931 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.008237 | | 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006931 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005923 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005923 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.009767 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.005430 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.009767 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.005430 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013236 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013236 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012011 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.012305 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.012655 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.005268 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014189 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016202 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015716 | | 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005486 | | 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005220 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016202 | | 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005220 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005486 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012011 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009802 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.012655 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.005268 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.012305 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009802 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014189 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015716 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005360 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013467 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022360 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.007415 | | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.005262 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022360 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006109 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005832 | | 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005352 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006690 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006104 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.007415 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009426 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006237 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006407 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008236 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008501 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008501 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024466 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024466 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006407 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005352 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008236 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008342 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005360 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013467 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.007415 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.007415 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.005262 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022360 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006104 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022360 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006109 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005832 | | 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005352 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006690 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009426 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006237 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006407 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008236 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008501 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008501 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024466 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006407 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008236 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024466 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005352 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008342 | | 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.005727 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.019957 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019625 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014189 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007451 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011702 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007670 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006885 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006691 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012011 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008648 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019139 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006807 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007073 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009359 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012011 | | 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.005727 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014189 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008648 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.019957 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007451 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011702 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006885 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006691 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006807 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009359 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019625 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019139 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007073 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.005115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9064 % Double Excitation Contribution : 3.0936 % ||T1||/||T2|| : 5.5969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.695261 | | 7 2 | 1 1 | 3 | | 0.695261 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.039944 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.075964 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.039944 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.075964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.035177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5359 % Double Excitation Contribution : 99.4641 % ||T1||/||T2|| : 0.0734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.033962 | | 7 2 | 1 1 | 3 | | 0.033962 | | 8 1 | 1 2 | 2 | | 0.054023 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.687623 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.687627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.014641 Printed all double excitations greater than 0.199463 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146351 3.982409 2 0.167185 4.549337 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143673 3.909541 2 0.164635 4.479946 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143803 3.913087 2 0.164759 4.483318 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143797 3.912919 2 0.164753 4.483158 Converged root to diff. 0.000006 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.900120717431562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0455 % Double Excitation Contribution : 1.9545 % ||T1||/||T2|| : 7.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.698511 | | 7 2 | 1 1 | 3 | | -0.698511 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.008951 | | 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006953 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.008951 | | 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006953 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005877 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005877 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.013285 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.006493 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.013285 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.006493 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013606 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013606 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012147 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.026544 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.006475 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.024810 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.008862 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014323 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016767 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016021 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016767 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012147 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010022 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.024810 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.008862 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.026544 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010022 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.006475 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014323 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016021 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013674 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022664 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.007732 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022664 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006251 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006745 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006195 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.007732 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009535 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006200 | | 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.006054 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006472 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008095 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009242 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009242 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024776 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024776 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006472 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005729 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008095 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008480 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013674 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.007732 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.007732 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022664 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006195 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022664 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006251 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006745 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009535 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006200 | | 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.006054 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006472 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008095 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009242 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009242 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024776 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006472 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008095 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024776 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005729 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008480 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.013942 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020127 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014323 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007511 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011775 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007817 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007082 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006688 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012147 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.011048 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.007622 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.012782 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008747 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019382 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006753 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007017 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009524 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012147 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014323 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.012782 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.011048 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008747 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.007622 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.013942 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007511 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011775 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007082 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006688 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006753 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009524 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020127 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019382 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007017 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.005592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5228 % Double Excitation Contribution : 3.4772 % ||T1||/||T2|| : 5.2686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.693357 | | 7 2 | 1 1 | 3 | | 0.693357 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.040763 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.074597 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.040763 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.074597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196492 Printed all double excitations greater than 0.037295 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144867 3.942027 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144815 3.940620 Converged root to diff. 0.000052 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.920058642511492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0369 % Double Excitation Contribution : 1.9631 % ||T1||/||T2|| : 7.0668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.698467 | | 7 2 | 1 1 | 3 | | -0.698467 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.008967 | | 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006952 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.008967 | | 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006952 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005875 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005875 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.013356 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.006513 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.013356 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.006513 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013611 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013611 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012148 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.026801 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.006542 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.025030 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.008924 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014324 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016771 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016021 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016771 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012148 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010026 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.025030 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.008924 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.026801 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010026 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.006542 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014324 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016021 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013677 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022668 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.007738 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022668 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006252 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006745 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006197 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.007738 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009537 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006198 | | 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.006077 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006472 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008091 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009254 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009254 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024780 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024780 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006472 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005736 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008091 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008484 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013677 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.007738 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.007738 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022668 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006197 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022668 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006252 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006745 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009537 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006198 | | 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.006077 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006472 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008091 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009254 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009254 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024780 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006472 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008091 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024780 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005736 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008484 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.013823 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020130 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014324 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007512 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011774 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007817 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007086 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006687 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012148 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.011287 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.007688 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.013058 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008749 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019380 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006751 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007014 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009527 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012148 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014324 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.013058 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.011287 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008749 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.007688 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.013823 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007512 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011774 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007086 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006687 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006751 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009527 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020130 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019380 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007014 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.005604 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.716846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0685232347 1.8646120667 2 0.0994240559 2.7054661838 3 0.6134349116 16.6924130686 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.996350516332541 @@ 8 2 -108.965449695166654 @@ 8 3 -108.451438839386597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5133 % Double Excitation Contribution (+/-): 0.0851 % / 0.4016 % ||T1||/||T2|| : 14.2991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.703118 | | 7 2 | 1 1 | 3 | | 0.703118 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014491 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0379 % Double Excitation Contribution (+/-): 0.1003 % / 0.8617 % ||T1||/||T2|| : 10.1461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.702188 | | 7 2 | 1 1 | 3 | | -0.702188 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.022430 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.038975 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.022430 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.038975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0581 % Double Excitation Contribution (+/-): 0.4689 % / 98.4731 % ||T1||/||T2|| : 0.1034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.028732 | | 8 1 | 1 2 | 2 | | -0.096826 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.691549 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.691549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.020572 Printed all double excitations greater than 0.198939 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.613435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077225 2.101394 2 0.108211 2.944567 3 0.619266 16.851094 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076799 2.089815 2 0.107777 2.932771 3 0.618953 16.842568 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.618953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076822 2.090428 2 0.107800 2.933393 3 0.618970 16.843021 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.445904116656465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5093 % Double Excitation Contribution (+/-): 0.0826 % / 0.4080 % ||T1||/||T2|| : 14.2410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.703006 | | 7 2 | 1 1 | 3 | | 0.703006 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014549 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.014009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0375 % Double Excitation Contribution (+/-): 0.0978 % / 0.8647 % ||T1||/||T2|| : 10.1440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.702095 | | 7 2 | 1 1 | 3 | | -0.702095 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.022213 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.038704 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.022213 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.038704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0744 % Double Excitation Contribution (+/-): 0.4715 % / 98.4541 % ||T1||/||T2|| : 0.1042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.029125 | | 8 1 | 1 2 | 2 | | -0.097534 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.691295 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.691295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.020731 Printed all double excitations greater than 0.198923 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100491 2.734495 2 0.132571 3.607437 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099754 2.714436 2 0.131777 3.585847 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099777 2.715078 2 0.131802 3.586524 Converged root to diff. -0.000025 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.933071406747359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4941 % Double Excitation Contribution (+/-): 0.0766 % / 0.4293 % ||T1||/||T2|| : 14.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.702632 | | 7 2 | 1 1 | 3 | | 0.702632 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014596 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0408 % Double Excitation Contribution (+/-): 0.0914 % / 0.8678 % ||T1||/||T2|| : 10.1614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.701804 | | 7 2 | 1 1 | 3 | | -0.701804 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.021273 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.037500 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.021273 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.037500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019588 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.099777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100725 2.740868 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.100725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100698 2.740135 Converged root to diff. 0.000027 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.964175635611142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4934 % Double Excitation Contribution (+/-): 0.0764 % / 0.4302 % ||T1||/||T2|| : 14.0141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.702613 | | 7 2 | 1 1 | 3 | | 0.702613 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014588 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014235 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.5658815021 Total MP2 energy: -109.1321319813 Total CC2 energy: -109.1770770727 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6228118 | 16.94757 | 136691.380 | 82.85 | | ^1Ag | 2 | 0.7598734 | 20.67721 | 166772.924 | 29.33 | | ^1Ag | 3 | 0.7957791 | 21.65425 | 174653.330 | 29.27 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5658174 | 15.39667 | 124182.561 | 95.05 | | ^3Ag | 2 | 0.8031311 | 21.85431 | 176266.910 | 52.47 | | ^3Ag | 3 | 0.8043461 | 21.88737 | 176533.552 | 46.19 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4692363 | 12.76857 | 102985.455 | 77.37 | | ^1B3u | 2 | 0.9012017 | 24.52295 | 197790.916 | 60.05 | | ^1B3u | 3 | 0.9541260 | 25.96309 | 209406.450 | 0.55 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4027259 | 10.95873 | 88388.113 | 95.03 | | ^3B3u | 2 | 0.8678203 | 23.61459 | 190464.534 | 75.43 | | ^3B3u | 3 | 0.9539990 | 25.95963 | 209378.580 | 3.94 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4692367 | 12.76858 | 102985.540 | 77.37 | | ^1B2u | 2 | 0.9012017 | 24.52295 | 197790.905 | 60.05 | | ^1B2u | 3 | 0.9541260 | 25.96309 | 209406.448 | 0.55 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4027257 | 10.95873 | 88388.084 | 95.03 | | ^3B2u | 2 | 0.8678203 | 23.61459 | 190464.536 | 75.43 | | ^3B2u | 3 | 0.9539990 | 25.95963 | 209378.580 | 3.94 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7957793 | 21.65426 | 174653.365 | 17.49 | | ^1B1g | 2 | 0.8024616 | 21.83609 | 176119.967 | 16.62 | | ^1B1g | 3 | 0.8629892 | 23.48313 | 189404.233 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8015748 | 21.81196 | 175925.330 | 44.27 | | ^3B1g | 2 | 0.8043457 | 21.88736 | 176533.478 | 46.19 | | ^3B1g | 3 | 0.8629881 | 23.48310 | 189403.995 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2876695 | 7.82789 | 63136.159 | 97.27 | | ^1B1u | 2 | 0.3577112 | 9.73382 | 78508.539 | 96.10 | | ^1B1u | 3 | 0.5273739 | 14.35057 | 115745.199 | 93.07 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1566657 | 4.26309 | 34384.151 | 99.40 | | ^3B1u | 2 | 0.2092002 | 5.69263 | 45914.135 | 99.37 | | ^3B1u | 3 | 0.3532802 | 9.61324 | 77536.046 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2485032 | 6.76212 | 54540.149 | 94.04 | | ^1B2g | 2 | 0.4387888 | 11.94005 | 96303.000 | 97.44 | | ^1B2g | 3 | 0.6903142 | 18.78441 | 151506.462 | 80.37 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2103869 | 5.72492 | 46174.591 | 98.38 | | ^3B2g | 2 | 0.3904447 | 10.62454 | 85692.711 | 99.27 | | ^3B2g | 3 | 0.6704248 | 18.24319 | 147141.229 | 96.15 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2485032 | 6.76212 | 54540.149 | 94.04 | | ^1B3g | 2 | 0.4387888 | 11.94005 | 96303.000 | 97.44 | | ^1B3g | 3 | 0.6903142 | 18.78441 | 151506.462 | 80.37 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2103869 | 5.72492 | 46174.591 | 98.38 | | ^3B3g | 2 | 0.3904447 | 10.62454 | 85692.711 | 99.27 | | ^3B3g | 3 | 0.6704248 | 18.24319 | 147141.229 | 96.15 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2558412 | 6.96179 | 56150.662 | 97.88 | | ^1Au | 2 | 0.2876695 | 7.82788 | 63136.152 | 97.27 | | ^1Au | 3 | 1.1142668 | 30.32074 | 244553.295 | 86.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2091914 | 5.69239 | 45912.212 | 99.37 | | ^3Au | 2 | 0.2499926 | 6.80264 | 54867.025 | 99.16 | | ^3Au | 3 | 1.1095431 | 30.19220 | 243516.571 | 96.41 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5542653119 2 ^1Ag -108.4172037113 3 ^1Ag -108.3812979400 1 ^3Ag -108.6112596873 2 ^3Ag -108.3739459293 3 ^3Ag -108.3727310170 1 ^1B3u -108.7078408076 2 ^1B3u -108.2758753409 3 ^1B3u -108.2229510716 1 ^3B3u -108.7743511922 2 ^3B3u -108.3092567938 3 ^3B3u -108.2230780567 1 ^1B2u -108.7078404215 2 ^1B2u -108.2758753931 3 ^1B2u -108.2229510840 1 ^3B2u -108.7743513255 2 ^3B2u -108.3092567866 3 ^3B2u -108.2230780580 1 ^1B1g -108.3812977802 2 ^1B1g -108.3746154490 3 ^1B1g -108.3140878831 1 ^3B1g -108.3755022828 2 ^3B1g -108.3727313570 3 ^3B1g -108.3140889672 1 ^1B1u -108.8894075608 2 ^1B1u -108.8193658456 3 ^1B1u -108.6497031373 1 ^3B1u -109.0204113512 2 ^3B1u -108.9678768806 3 ^3B1u -108.8237968513 1 ^1B2g -108.9285738647 2 ^1B2g -108.7382883139 3 ^1B2g -108.4867628347 1 ^3B2g -108.9666901529 2 ^3B2g -108.7866323487 3 ^3B2g -108.5066522960 1 ^1B3g -108.9285738647 2 ^1B3g -108.7382883139 3 ^1B3g -108.4867628347 1 ^3B3g -108.9666901529 2 ^3B3g -108.7866323487 3 ^3B3g -108.5066522960 1 ^1Au -108.9212358281 2 ^1Au -108.8894075952 3 ^1Au -108.0628102634 1 ^3Au -108.9678856397 2 ^3Au -108.9270845120 3 ^3Au -108.0675339262 Total SCF energy: -108.5658815021 Total RSTAR energy: -109.1770770727 Total CCSD energy: -109.0186426809 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2402417 | 6.53731 | 52726.966 | 0.55 | | ^1Ag | 2 | 0.3086808 | 8.39963 | 67747.595 | 0.00 | | ^1Ag | 3 | 0.3816396 | 10.38494 | 83760.204 | 2.49 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.2394761 | 6.51648 | 52558.937 | 0.08 | | ^3Ag | 2 | 0.4273474 | 11.62871 | 93791.908 | 2.29 | | ^3Ag | 3 | 0.4360205 | 11.86472 | 95695.444 | 10.17 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3429060 | 9.33095 | 75259.178 | 16.11 | | ^1B3u | 2 | 0.3932470 | 10.70080 | 86307.741 | 0.01 | | ^1B3u | 3 | 0.4422526 | 12.03431 | 97063.231 | 5.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3082255 | 8.38724 | 67647.681 | 1.04 | | ^3B3u | 2 | 0.3539496 | 9.63146 | 77682.955 | 59.59 | | ^3B3u | 3 | 0.3710258 | 10.09613 | 81430.757 | 0.11 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3429061 | 9.33095 | 75259.191 | 16.11 | | ^1B2u | 2 | 0.3932469 | 10.70079 | 86307.727 | 0.01 | | ^1B2u | 3 | 0.4422526 | 12.03431 | 97063.226 | 5.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3082255 | 8.38724 | 67647.681 | 1.04 | | ^3B2u | 2 | 0.3539493 | 9.63145 | 77682.896 | 59.59 | | ^3B2u | 3 | 0.4032740 | 10.97364 | 88508.403 | 76.45 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3086809 | 8.39964 | 67747.632 | 0.00 | | ^1B1g | 2 | 0.3816413 | 10.38499 | 83760.586 | 1.36 | | ^1B1g | 3 | 0.3848062 | 10.47111 | 84455.206 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2394762 | 6.51648 | 52558.940 | 0.08 | | ^3B1g | 2 | 0.3003268 | 8.17231 | 65914.121 | 0.27 | | ^3B1g | 3 | 0.4056786 | 11.03908 | 89036.152 | 2.98 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2027508 | 5.51713 | 44498.654 | 95.47 | | ^1B1u | 2 | 0.3007303 | 8.18329 | 66002.678 | 95.49 | | ^1B1u | 3 | 0.6207099 | 16.89038 | 136230.086 | 87.97 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0274418 | 0.74673 | 6022.778 | 99.52 | | ^3B1u | 2 | 0.1142022 | 3.10760 | 25064.493 | 99.42 | | ^3B1u | 3 | 0.2901561 | 7.89555 | 63681.911 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1944837 | 5.29217 | 42684.228 | 94.52 | | ^1B2g | 2 | 0.3515129 | 9.56515 | 77148.167 | 96.15 | | ^1B2g | 3 | 0.5787722 | 15.74919 | 127025.816 | 50.95 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1466986 | 3.99187 | 32196.617 | 98.93 | | ^3B2g | 2 | 0.2988547 | 8.13225 | 65591.014 | 99.15 | | ^3B2g | 3 | 0.5957253 | 16.21051 | 130746.591 | 80.75 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1944837 | 5.29217 | 42684.228 | 94.52 | | ^1B3g | 2 | 0.3515129 | 9.56515 | 77148.167 | 96.15 | | ^1B3g | 3 | 0.5787722 | 15.74919 | 127025.816 | 50.95 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1466986 | 3.99187 | 32196.617 | 98.93 | | ^3B3g | 2 | 0.2988547 | 8.13225 | 65591.014 | 99.15 | | ^3B3g | 3 | 0.5957253 | 16.21051 | 130746.591 | 80.75 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1798172 | 4.89307 | 39465.303 | 97.08 | | ^1Au | 2 | 0.2027509 | 5.51713 | 44498.674 | 95.47 | | ^1Au | 3 | 0.9003704 | 24.50033 | 197608.468 | 0.53 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1142016 | 3.10758 | 25064.353 | 99.42 | | ^3Au | 2 | 0.1548078 | 4.21253 | 33976.388 | 99.01 | | ^3Au | 3 | 0.7168456 | 19.50636 | 157329.421 | 1.51 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7784009452 2 ^1Ag -108.7099619207 3 ^1Ag -108.6370031064 1 ^3Ag -108.7791665434 2 ^3Ag -108.5912953008 3 ^3Ag -108.5826221540 1 ^1B3u -108.6757366323 2 ^1B3u -108.6253956766 3 ^1B3u -108.5763900574 1 ^3B3u -108.7104171663 2 ^3B3u -108.6646930934 3 ^3B3u -108.6476168474 1 ^1B2u -108.6757365724 2 ^1B2u -108.6253957384 3 ^1B2u -108.5763900766 1 ^3B2u -108.7104171634 2 ^3B2u -108.6646933611 3 ^3B2u -108.6153687203 1 ^1B1g -108.7099617551 2 ^1B1g -108.6370013670 3 ^1B1g -108.6338364449 1 ^3B1g -108.7791665267 2 ^3B1g -108.7183158450 3 ^3B1g -108.6129641190 1 ^1B1u -108.8158918927 2 ^1B1u -108.7179123490 3 ^1B1u -108.3979327327 1 ^3B1u -108.9912008860 2 ^3B1u -108.9044404467 3 ^3B1u -108.7284865422 1 ^1B2g -108.8241590251 2 ^1B2g -108.6671297665 3 ^1B2g -108.4398704735 1 ^3B2g -108.8719440962 2 ^3B2g -108.7197880303 3 ^3B2g -108.4229173753 1 ^1B3g -108.8241590251 2 ^1B3g -108.6671297665 3 ^1B3g -108.4398704735 1 ^3B3g -108.8719440962 2 ^3B3g -108.7197880303 3 ^3B3g -108.4229173753 1 ^1Au -108.8388255295 2 ^1Au -108.8158918025 3 ^1Au -108.1182722420 1 ^3Au -108.9044410857 2 ^3Au -108.8638348647 3 ^3Au -108.3017970888 Total SCF energy: -108.5658815021 Total RSTAR energy: -109.0186426809 Total CC3 energy: -109.0648737510 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1955609 | 5.32148 | 42920.667 | 0.42 | | ^1Ag | 2 | 0.2724649 | 7.41415 | 59799.133 | 0.00 | | ^1Ag | 3 | 0.3272572 | 8.90512 | 71824.660 | 0.56 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.1983008 | 5.39604 | 43522.005 | 0.09 | | ^3Ag | 2 | 0.3677380 | 10.00666 | 80709.151 | 1.01 | | ^3Ag | 3 | 0.3687256 | 10.03353 | 80925.905 | 8.03 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2804627 | 7.63178 | 61554.447 | 8.32 | | ^1B3u | 2 | 0.3335186 | 9.07550 | 73198.869 | 0.01 | | ^1B3u | 3 | 0.3786914 | 10.30472 | 83113.155 | 1.18 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2426320 | 6.60235 | 53251.573 | 1.31 | | ^3B3u | 2 | 0.2900892 | 7.89373 | 63667.225 | 19.93 | | ^3B3u | 3 | 0.3116165 | 8.47952 | 68391.922 | 0.09 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2804627 | 7.63178 | 61554.447 | 8.32 | | ^1B2u | 2 | 0.3335186 | 9.07550 | 73198.869 | 0.01 | | ^1B2u | 3 | 0.3786914 | 10.30472 | 83113.155 | 1.18 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2426320 | 6.60235 | 53251.573 | 1.31 | | ^3B2u | 2 | 0.2900885 | 7.89371 | 63667.070 | 19.93 | | ^3B2u | 3 | 0.3116210 | 8.47964 | 68392.893 | 0.09 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2724635 | 7.41411 | 59798.824 | 0.00 | | ^1B1g | 2 | 0.3272586 | 8.90516 | 71824.954 | 0.29 | | ^1B1g | 3 | 0.3390319 | 9.22553 | 74408.900 | 0.50 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1983000 | 5.39602 | 43521.823 | 0.09 | | ^3B1g | 2 | 0.2499501 | 6.80149 | 54857.705 | 0.24 | | ^3B1g | 3 | 0.3564207 | 9.69870 | 78225.304 | 1.28 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1647564 | 4.48325 | 36159.844 | 96.52 | | ^1B1u | 2 | 0.2124139 | 5.78008 | 46619.469 | 96.76 | | ^1B1u | 3 | 0.4657716 | 12.67429 | 102225.057 | 91.56 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0365878 | 0.99561 | 8030.102 | 99.49 | | ^3B1u | 2 | 0.1007010 | 2.74021 | 22101.316 | 99.49 | | ^3B1u | 3 | 0.2792536 | 7.59888 | 61289.075 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1756022 | 4.77838 | 38540.219 | 95.00 | | ^1B2g | 2 | 0.3224751 | 8.77499 | 70775.094 | 96.29 | | ^1B2g | 3 | 0.5152363 | 14.02029 | 113081.290 | 35.34 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1340593 | 3.64794 | 29422.616 | 98.98 | | ^3B2g | 2 | 0.2794812 | 7.60507 | 61339.029 | 99.16 | | ^3B2g | 3 | 0.5210218 | 14.17772 | 114351.060 | 17.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1756022 | 4.77838 | 38540.219 | 95.00 | | ^1B3g | 2 | 0.3224751 | 8.77499 | 70775.094 | 96.29 | | ^1B3g | 3 | 0.5152363 | 14.02029 | 113081.290 | 35.34 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1340593 | 3.64794 | 29422.616 | 98.98 | | ^3B3g | 2 | 0.2794812 | 7.60507 | 61339.029 | 99.16 | | ^3B3g | 3 | 0.5210218 | 14.17772 | 114351.060 | 17.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1448151 | 3.94062 | 31783.242 | 98.04 | | ^1Au | 2 | 0.1647530 | 4.48316 | 36159.111 | 96.52 | | ^1Au | 3 | 0.7508675 | 20.43215 | 164796.375 | 0.54 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1006981 | 2.74014 | 22100.682 | 99.49 | | ^3Au | 2 | 0.1318023 | 3.58652 | 28927.271 | 99.04 | | ^3Au | 3 | 0.6189696 | 16.84302 | 135848.131 | 1.07 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8693128021 2 ^1Ag -108.7924088501 3 ^1Ag -108.7376165161 1 ^3Ag -108.8665729054 2 ^3Ag -108.6971357973 3 ^3Ag -108.6961481927 1 ^1B3u -108.7844110502 2 ^1B3u -108.7313551617 3 ^1B3u -108.6861823513 1 ^3B3u -108.8222417303 2 ^3B3u -108.7747845286 3 ^3B3u -108.7532572242 1 ^1B2u -108.7844110502 2 ^1B2u -108.7313551617 3 ^1B2u -108.6861823513 1 ^3B2u -108.8222417277 2 ^3B2u -108.7747852329 3 ^3B2u -108.7532528005 1 ^1B1g -108.7924102576 2 ^1B1g -108.7376151799 3 ^1B1g -108.7258418553 1 ^3B1g -108.8665737345 2 ^3B1g -108.8149236554 3 ^3B1g -108.7084530385 1 ^1B1u -108.9001173773 2 ^1B1u -108.8524598196 3 ^1B1u -108.5991021137 1 ^3B1u -109.0282859122 2 ^3B1u -108.9641727462 3 ^3B1u -108.7856201769 1 ^1B2g -108.8892715908 2 ^1B2g -108.7423986934 3 ^1B2g -108.5496374784 1 ^3B2g -108.9308144487 2 ^3B2g -108.7853925702 3 ^3B2g -108.5438519807 1 ^1B3g -108.8892715908 2 ^1B3g -108.7423986934 3 ^1B3g -108.5496374784 1 ^3B3g -108.9308144487 2 ^3B3g -108.7853925702 3 ^3B3g -108.5438519807 1 ^1Au -108.9200586425 2 ^1Au -108.9001207174 3 ^1Au -108.3140062132 1 ^3Au -108.9641756356 2 ^3Au -108.9330714067 3 ^3Au -108.4459041167 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1606.023 333.978 Date and time (Linux) : Wed Oct 9 09:20:03 2019 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 26 minutes 46 seconds Total wall time used in DALTON: 5 minutes 34 seconds Date and time (Linux) : Wed Oct 9 09:20:03 2019 Host name : nazare090.cluster