************************************************************************ *************** 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 09:11:55 2019 Host name : nazare020.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 2.700 ******************************************************************* *********** 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 1.35000000 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 1.3500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000 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: 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.292993 0.000000 1.000000 0.000000 IC 14.292993 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 35358.51 MHz ( 1.179433 cm-1) @ Nuclear repulsion energy : 18.148148148148 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: 0.03 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 -15.673981 -1.238035 -0.527111 Huckel EHT eigenvalues for symmetry : 2 -0.597090 Huckel EHT eigenvalues for symmetry : 3 -0.597090 Huckel EHT eigenvalues for symmetry : 5 -15.675137 -0.850721 -0.312615 Huckel EHT eigenvalues for symmetry : 6 -0.420310 Huckel EHT eigenvalues for symmetry : 7 -0.420310 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:11:55 2019 Host name : nazare020.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 -108.593949576 1.76D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.015107 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.734251853 2.25D-01 -1.40D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010700 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.738103142 6.00D-02 -3.85D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012497 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.738431346 1.22D-02 -3.28D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011945 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.738446079 1.86D-03 -1.47D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012016 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.738446449 2.10D-04 -3.70D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011999 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.738446454 2.89D-05 -4.78D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011999 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.738446454 1.85D-06 -9.21D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011999 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.738446454 1.51D-07 -2.56D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.738446453628 1.51D-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 -15.77267310 -1.26458851 -0.58421635 0.84678324 0.94519356 1.87053048 2.29700498 3.72512250 2 B3u -0.49987460 0.91940106 1.70200711 3 B2u -0.49987460 0.91940106 1.70200711 4 B1g 1.87053048 5 B1u -15.77175452 -0.86913040 0.36296579 0.86256168 1.34158689 2.12233188 3.05018013 4.07029831 6 B2g 0.03522546 1.00558777 2.61961225 7 B3g 0.03522546 1.00558777 2.61961225 8 Au 2.12233188 E(LUMO) : 0.03522546 au (symmetry 7) - E(HOMO) : -0.49987460 au (symmetry 2) ------------------------------------------ gap : 0.53510006 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.026 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.738446453628 @ Nuclear repulsion: 18.148148148148 @ Electronic energy: -126.886594601776 @ Final gradient norm: 0.000000150810 Date and time (Linux) : Wed Oct 9 09:11:55 2019 Host name : nazare020.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 0.7071 0.0023 -0.0043 -0.4115 0.0892 -0.0000 0.1676 2 N :s 0.0007 0.6685 0.2068 -1.7493 0.2806 -0.0000 0.7154 3 N :s 0.0012 -0.1140 0.1372 2.2240 -0.1658 0.0000 -0.6734 4 N :pz -0.0016 -0.1985 0.6714 -0.2054 -0.8863 0.0000 -0.5725 5 N :pz 0.0011 0.0487 -0.0573 0.2138 1.1996 -0.0000 0.5917 6 N :dxx -0.0005 -0.0041 0.0024 -0.1008 -0.0178 -0.3449 0.2256 7 N :dyy -0.0005 -0.0041 0.0024 -0.1008 -0.0178 0.3449 0.2256 8 N :dzz -0.0005 0.0160 -0.0216 -0.1529 0.1126 -0.0000 -0.3367 Orbital 8 1 N :s 0.1955 2 N :s 2.1248 3 N :s -0.2749 4 N :pz -0.0270 5 N :pz -0.0391 6 N :dxx -0.5636 7 N :dyy -0.5636 8 N :dzz -0.4693 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6064 -1.0530 0.1514 2 N :px 0.0346 1.1151 -0.0359 3 N :dxz -0.0360 0.0532 0.6343 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6064 -1.0530 0.1514 2 N :py 0.0346 1.1151 -0.0359 3 N :dyz -0.0360 0.0532 0.6343 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6898 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 0.0099 0.0075 -0.0821 0.6176 -0.0000 -0.2600 2 N :s 0.0003 0.7335 -0.3911 -0.3627 2.4041 -0.0000 -0.7229 3 N :s -0.0002 0.0095 -0.8698 -0.1661 -5.1168 0.0000 2.8321 4 N :pz -0.0014 0.2191 0.6023 -0.9928 -0.3029 0.0000 -0.4494 5 N :pz 0.0016 -0.0337 0.8493 1.6196 1.9796 -0.0000 -1.2710 6 N :dxx -0.0004 0.0004 -0.0046 -0.0150 0.1207 -0.3629 -0.3466 7 N :dyy -0.0004 0.0004 -0.0046 -0.0150 0.1207 0.3629 -0.3466 8 N :dzz -0.0001 -0.0071 0.0083 -0.1136 0.1145 -0.0000 0.5993 Orbital 8 1 N :s 0.0938 2 N :s 1.7865 3 N :s 1.0978 4 N :pz 0.2679 5 N :pz -0.6441 6 N :dxx -0.5875 7 N :dyy -0.5875 8 N :dzz -0.6921 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6614 -1.0488 0.0346 2 N :px 0.1909 1.4773 -0.3215 3 N :dxz 0.0111 0.0097 0.8507 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6614 -1.0488 0.0346 2 N :py 0.1909 1.4773 -0.3215 3 N :dyz 0.0111 0.0097 0.8507 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7258 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:11:55 2019 Host name : nazare020.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 -15.7727 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7718 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 : -109.1804171252227604 Iter. 1: Coupled cluster CC2 energy : -109.1792520760901510 Iter. 2: Coupled cluster CC2 energy : -109.1979231410787463 Iter. 3: Coupled cluster CC2 energy : -109.2021993470442851 Iter. 4: Coupled cluster CC2 energy : -109.2022874861098529 Iter. 5: Coupled cluster CC2 energy : -109.2023190003173028 Iter. 6: Coupled cluster CC2 energy : -109.2023193489420834 Iter. 7: Coupled cluster CC2 energy : -109.2023195835827067 Iter. 8: Coupled cluster CC2 energy : -109.2023197569255899 Iter. 9: Coupled cluster CC2 energy : -109.2023197016812475 Iter. 10: Coupled cluster CC2 energy : -109.2023197073971943 CC2 energy converged to within 0.10D-07 is -109.202319707397 Final 2-norm of the CC vector function: 3.09393967D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7384464536 Total MP2 energy: -109.1804171252 Total CC2 energy: -109.2023197074 +--------------------------------------------+ ! 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 0.7383386571 20.0912168766 2 0.9192429901 25.0138741849 3 0.9471225225 25.7725148550 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.463981050254091 @@ 1 2 -108.283076717336257 @@ 1 3 -108.255197184849095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8146 % Double Excitation Contribution : 11.1854 % ||T1||/||T2|| : 2.8178 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 | | -0.932975 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.089128 | | 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.087494 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.167124 | | 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.087494 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.167131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.188483 Printed all double excitations greater than 0.066889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.6262 % Double Excitation Contribution : 45.3738 % ||T1||/||T2|| : 1.0972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.257615 | | 1 1 | 2 2 | 7 | | -0.159816 | | 2 2 | 1 1 | 11 | | 0.462348 | | 3 3 | 1 1 | 13 | | 0.462328 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285497 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.490341 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.147819 Printed all double excitations greater than 0.134720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4562 % Double Excitation Contribution : 36.5438 % ||T1||/||T2|| : 1.3177 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 | | -0.559520 | | 3 3 | 1 1 | 13 | | 0.559527 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.396980 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.396986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.159319 Printed all double excitations greater than 0.120903 -------------------------- 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 0.6815651187 18.5463303079 2 0.9215448389 25.0765106777 3 0.9496392165 25.8409975803 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.520754588738640 @@ 1 2 -108.280774868509980 @@ 1 3 -108.252680490922884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6579 % Double Excitation Contribution (+/-): 1.0955 % / 2.2466 % ||T1||/||T2|| : 5.3778 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 | | -0.968397 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | -0.043670 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.059870 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.076562 | | 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | -0.043670 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.059870 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.076562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196629 Printed all double excitations greater than 0.036563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1288 % Double Excitation Contribution (+/-): 6.9239 % / 0.9473 % ||T1||/||T2|| : 3.4212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.523837 | | 2 2 | 1 1 | 11 | | -0.540297 | | 3 3 | 1 1 | 13 | | -0.540297 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.245844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191967 Printed all double excitations greater than 0.056111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6043 % Double Excitation Contribution (+/-): 0.5011 % / 16.8947 % ||T1||/||T2|| : 2.1791 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 | | -0.639322 | | 3 3 | 1 1 | 13 | | 0.639322 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.392869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.181774 Printed all double excitations greater than 0.083416 ******************************************************************************* -------------------------- 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 0.4794872975 13.0475130755 2 0.9765611809 26.5735814978 3 1.0360332887 28.1918998720 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.722832409916961 @@ 2 2 -108.225758526504734 @@ 2 3 -108.166286418738267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0611 % Double Excitation Contribution : 14.9389 % ||T1||/||T2|| : 2.3862 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 | | 0.913772 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.091414 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.095632 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.226557 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.184787 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.124133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.184457 Printed all double excitations greater than 0.077302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5183 % Double Excitation Contribution : 16.4817 % ||T1||/||T2|| : 2.2511 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 | | -0.886829 | | 6 5 | 1 1 | 11 | | 0.204602 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.101084 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.228866 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.205233 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.118006 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | -0.082223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.182777 Printed all double excitations greater than 0.081195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6233 % Double Excitation Contribution : 6.3767 % ||T1||/||T2|| : 3.8317 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 | | 0.958455 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.060817 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 519 | -0.065823 | | 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | -0.114744 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | -0.107231 | | 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.057090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.193518 Printed all double excitations greater than 0.050504 ******************************************************************************* -------------------------- 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 0.3944731220 10.7341596843 2 0.9511569660 25.8822976463 3 1.0066292010 27.3917739448 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.807846585359641 @@ 2 2 -108.251162741377868 @@ 2 3 -108.195690506419737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9179 % Double Excitation Contribution (+/-): 0.7835 % / 2.2986 % ||T1||/||T2|| : 5.6076 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 | | 0.977807 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.045039 | | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.044745 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.063745 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.063184 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.082368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3156 % Double Excitation Contribution (+/-): 2.0978 % / 5.5866 % ||T1||/||T2|| : 3.4660 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 | | 0.262830 | | 2 1 | 1 2 | 3 | | 0.905984 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.156676 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.118659 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.122470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.192162 Printed all double excitations greater than 0.055441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8725 % Double Excitation Contribution (+/-): 0.5865 % / 1.5410 % ||T1||/||T2|| : 6.7826 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 | | 0.956569 | | 2 1 | 1 2 | 3 | | -0.212946 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.052479 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.029521 | | 5 5 2 1 | 3 6 1 2 | 9 12 | (-) 525 | 0.037787 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 528 | -0.037850 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 528 | 0.040965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029172 ******************************************************************************* -------------------------- 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 0.4794882243 13.0475382959 2 0.9765612012 26.5735820517 3 1.0360335764 28.1919077023 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.722831483085528 @@ 3 2 -108.225758506148466 @@ 3 3 -108.166286130980296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0611 % Double Excitation Contribution : 14.9389 % ||T1||/||T2|| : 2.3862 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 | | 0.913771 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.124134 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.095630 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.184788 | | 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.091405 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.226557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.184457 Printed all double excitations greater than 0.077302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5184 % Double Excitation Contribution : 16.4816 % ||T1||/||T2|| : 2.2511 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 | | 0.886829 | | 7 5 | 1 1 | 11 | | -0.204602 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.118005 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.205233 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.228867 | | 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.101083 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.082223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.182777 Printed all double excitations greater than 0.081195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6235 % Double Excitation Contribution : 6.3765 % ||T1||/||T2|| : 3.8318 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 | | -0.958456 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.060839 | | 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.107228 | | 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.114742 | | 5 6 3 2 | 4 1 1 1 | 11 13 | 542 | 0.065826 | | 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | -0.057089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.193518 Printed all double excitations greater than 0.050504 ******************************************************************************* -------------------------- 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.743 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3944733202 10.7341650773 2 0.9511570562 25.8823001014 3 1.0066308661 27.3918192547 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.807846387170656 @@ 3 2 -108.251162651155454 @@ 3 3 -108.195688841310258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9179 % Double Excitation Contribution (+/-): 0.7835 % / 2.2986 % ||T1||/||T2|| : 5.6076 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 | | 0.977807 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.044746 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.082368 | | 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.045038 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.063745 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.063185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3156 % Double Excitation Contribution (+/-): 2.0980 % / 5.5864 % ||T1||/||T2|| : 3.4660 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 | | 0.262827 | | 3 1 | 1 2 | 3 | | 0.905985 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.122465 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.156677 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.118665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.192162 Printed all double excitations greater than 0.055442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8726 % Double Excitation Contribution (+/-): 0.5858 % / 1.5415 % ||T1||/||T2|| : 6.7828 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 | | -0.956569 | | 3 1 | 1 2 | 3 | | 0.212948 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052472 | | 7 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | -0.040961 | | 7 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | -0.037783 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.029432 | | 8 5 1 2 | 1 4 2 1 | 2 10 | (+) 779 | -0.037846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029171 ******************************************************************************* -------------------------- 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 0.9471223152 25.7725092134 2 0.9552599260 25.9939448667 3 1.0702000583 29.1216249683 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.255197392171169 @@ 4 2 -108.247059781400793 @@ 4 3 -108.132119649084231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.1536 % Double Excitation Contribution : 51.8464 % ||T1||/||T2|| : 0.9637 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 | | -0.487392 | | 3 2 | 1 1 | 3 | | -0.487430 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.321309 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.370356 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.370331 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.321282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.138786 Printed all double excitations greater than 0.144009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.7381 % Double Excitation Contribution : 51.2619 % ||T1||/||T2|| : 0.9751 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 | | 0.490543 | | 3 2 | 1 1 | 3 | | -0.490523 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.345430 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.345429 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.345448 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.345446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.139625 Printed all double excitations greater than 0.143195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0002 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 | 0.729219 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.683176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 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 0.9496389385 25.8409900152 2 0.9541598723 25.9640108834 3 1.0701997914 29.1216177061 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.252680768935377 @@ 4 2 -108.248159835077033 @@ 4 3 -108.132119915963330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6044 % Double Excitation Contribution (+/-): 0.5010 % / 16.8946 % ||T1||/||T2|| : 2.1791 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 | | 0.639314 | | 3 2 | 1 1 | 3 | | 0.639331 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.180190 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.212684 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.212677 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.180185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.181774 Printed all double excitations greater than 0.083416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7041 % Double Excitation Contribution (+/-): 0.4992 % / 20.7968 % ||T1||/||T2|| : 1.9224 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 | | -0.623359 | | 3 2 | 1 1 | 3 | | 0.623354 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.184199 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.250582 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.250584 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.184201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.177431 Printed all double excitations greater than 0.092295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0001 % Double Excitation Contribution (+/-): 0.0000 % / 99.9999 % ||T1||/||T2|| : 0.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 2 | 1 1 | 3 | | 0.000638 | | 3 2 | 2 1 | 4 | | 0.000765 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.779513 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.625538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.000205 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 0.2827351233 7.6936140702 2 0.4149109472 11.2903011971 3 0.6448591608 17.5475103853 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.919584584081647 @@ 5 2 -108.787408760198971 @@ 5 3 -108.557460546617605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6582 % Double Excitation Contribution : 2.3418 % ||T1||/||T2|| : 6.4577 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 | | 0.696029 | | 7 3 | 1 1 | 16 | | -0.696029 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.036452 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.037236 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.037236 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.036452 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.042168 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.042168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197644 Printed all double excitations greater than 0.030606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0063 % Double Excitation Contribution : 2.9937 % ||T1||/||T2|| : 5.6924 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 | | -0.555121 | | 6 2 | 1 1 | 13 | | 0.563746 | | 7 3 | 1 1 | 16 | | 0.563746 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.043719 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.055803 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.055803 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037429 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.037429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196984 Printed all double excitations greater than 0.034605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1065 % Double Excitation Contribution : 5.8935 % ||T1||/||T2|| : 3.9960 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 | | 0.836233 | | 6 2 | 1 1 | 13 | | 0.297463 | | 7 3 | 1 1 | 16 | | 0.297463 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.058133 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.088045 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.107075 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.107075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.194017 Printed all double excitations greater than 0.048553 ******************************************************************************* -------------------------- 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 0.1635563583 4.4505949049 2 0.2115100623 5.7554815692 3 0.4748534538 12.9214197746 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.038763349127478 @@ 5 2 -108.990809645107177 @@ 5 3 -108.727466253603382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4929 % Double Excitation Contribution (+/-): 0.1784 % / 0.3287 % ||T1||/||T2|| : 14.0073 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 | | 0.698247 | | 7 3 | 1 1 | 16 | | 0.698247 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.015168 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.015168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4652 % Double Excitation Contribution (+/-): 0.1338 % / 0.4010 % ||T1||/||T2|| : 13.6380 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 | | -0.700632 | | 7 3 | 1 1 | 16 | | 0.700632 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.015481 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.015659 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.015659 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.015481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014626 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6391 % Double Excitation Contribution (+/-): 0.4517 % / 0.9092 % ||T1||/||T2|| : 8.5135 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 | | 0.977075 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046209 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046209 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037442 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023332 ******************************************************************************* -------------------------- 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 0.2478594985 6.7446000451 2 0.5598412407 15.2340550963 3 0.8051830128 21.9101443194 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.954460208847763 @@ 6 2 -108.642478466733280 @@ 6 3 -108.397136694641858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5531 % Double Excitation Contribution : 5.4469 % ||T1||/||T2|| : 4.1664 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 | | 0.966779 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080207 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.127993 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.194477 Printed all double excitations greater than 0.046677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7789 % Double Excitation Contribution : 2.2211 % ||T1||/||T2|| : 6.6349 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 | | 0.974042 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.032986 | | 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.038347 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.041209 | | 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.032367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197766 Printed all double excitations greater than 0.029807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0477 % Double Excitation Contribution : 15.9523 % ||T1||/||T2|| : 2.2954 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 | | 0.891691 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.278543 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.185157 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.183355 Printed all double excitations greater than 0.079881 ******************************************************************************* -------------------------- 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 0.2077026200 5.6518757930 2 0.5062016692 13.7744481078 3 0.7789196284 21.1954812761 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.994617087443174 @@ 6 2 -108.696118038217833 @@ 6 3 -108.423400079031367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5438 % Double Excitation Contribution (+/-): 0.4617 % / 0.9945 % ||T1||/||T2|| : 8.2264 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 | | 0.985552 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.029069 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.024606 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.040580 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024544 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052032 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.040593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198538 Printed all double excitations greater than 0.024134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4107 % Double Excitation Contribution (+/-): 0.1312 % / 0.4581 % ||T1||/||T2|| : 12.9887 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 | | 0.972870 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018107 | | 1 1 5 2 | 1 5 1 1 | 19 9 | (-) 203 | 0.015991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4024 % Double Excitation Contribution (+/-): 0.4065 % / 2.1911 % ||T1||/||T2|| : 6.1235 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 | | 0.960489 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.038359 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.039000 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.090751 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.039997 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.047668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197385 Printed all double excitations greater than 0.032234 ******************************************************************************* -------------------------- 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 0.2478594985 6.7446000451 2 0.5598412407 15.2340550963 3 0.8051830128 21.9101443194 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.954460208847763 @@ 7 2 -108.642478466733280 @@ 7 3 -108.397136694641858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5531 % Double Excitation Contribution : 5.4469 % ||T1||/||T2|| : 4.1664 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 | | 0.966779 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080207 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105979 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.127993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.194477 Printed all double excitations greater than 0.046677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7789 % Double Excitation Contribution : 2.2211 % ||T1||/||T2|| : 6.6349 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 | | 0.974042 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.032986 | | 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.032367 | | 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.038347 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.041209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197766 Printed all double excitations greater than 0.029807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0477 % Double Excitation Contribution : 15.9523 % ||T1||/||T2|| : 2.2954 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 | | 0.891691 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.185157 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.278543 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.183355 Printed all double excitations greater than 0.079881 ******************************************************************************* -------------------------- 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 0.2077026200 5.6518757930 2 0.5062016692 13.7744481078 3 0.7789196284 21.1954812761 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.994617087443174 @@ 7 2 -108.696118038217833 @@ 7 3 -108.423400079031367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5438 % Double Excitation Contribution (+/-): 0.4617 % / 0.9945 % ||T1||/||T2|| : 8.2264 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 | | 0.985552 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.029069 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.024606 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.040593 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052032 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024544 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.040580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198538 Printed all double excitations greater than 0.024134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4107 % Double Excitation Contribution (+/-): 0.1312 % / 0.4581 % ||T1||/||T2|| : 12.9887 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 | | 0.972870 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 3 1 1 | 4 8 | (-) 165 | 0.015991 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4024 % Double Excitation Contribution (+/-): 0.4065 % / 2.1911 % ||T1||/||T2|| : 6.1235 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 | | 0.960489 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.038359 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.039997 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.090751 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.039000 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.047668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197385 Printed all double excitations greater than 0.032234 ******************************************************************************* -------------------------- 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. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2550572741 6.9404614824 2 0.2827348217 7.6936058629 3 1.1386999003 30.9856004857 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.947262433249463 @@ 8 2 -108.919584885692885 @@ 8 3 -108.063619807140284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1678 % Double Excitation Contribution : 1.8322 % ||T1||/||T2|| : 7.3199 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 | | -0.697240 | | 7 2 | 1 1 | 3 | | 0.697240 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.032688 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.031391 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.031385 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.032692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198159 Printed all double excitations greater than 0.027071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6582 % Double Excitation Contribution : 2.3418 % ||T1||/||T2|| : 6.4577 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 | | 0.696010 | | 7 2 | 1 1 | 3 | | 0.696047 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.035045 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.035039 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.042168 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.042162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197644 Printed all double excitations greater than 0.030606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9015 % Double Excitation Contribution : 9.0985 % ||T1||/||T2|| : 3.1608 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 | | 0.670943 | | 7 2 | 2 1 | 4 | | 0.671010 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.101241 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.118589 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.118601 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.101229 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.067200 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.067199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.190685 Printed all double excitations greater than 0.060327 ******************************************************************************* -------------------------- 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. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2115034423 5.7553014294 2 0.2501481539 6.8068775251 3 1.1305229502 30.7630943566 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.990816265125957 @@ 8 2 -108.952171553501586 @@ 8 3 -108.071796757178404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4650 % Double Excitation Contribution (+/-): 0.1338 % / 0.4012 % ||T1||/||T2|| : 13.6349 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 | | 0.700630 | | 7 2 | 1 1 | 3 | | 0.700633 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.016781 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.016780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2759 % Double Excitation Contribution (+/-): 0.1615 % / 0.5627 % ||T1||/||T2|| : 11.7089 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 | | -0.701090 | | 7 2 | 1 1 | 3 | | 0.701090 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.018850 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.018849 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.020898 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.020898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6861 % Double Excitation Contribution (+/-): 0.4214 % / 1.8925 % ||T1||/||T2|| : 6.4974 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 | | 0.694210 | | 7 2 | 2 1 | 4 | | 0.694257 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.045064 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.053885 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.053883 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.045066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030423 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 : -109.2023197073971943 Iter. 1: Coupled cluster CCSD energy : -109.0776607648102896 Iter. 2: Coupled cluster CCSD energy : -109.1202490332279211 Iter. 3: Coupled cluster CCSD energy : -109.1259379890470740 Iter. 4: Coupled cluster CCSD energy : -109.1311218918893928 Iter. 5: Coupled cluster CCSD energy : -109.1321259922643492 Iter. 6: Coupled cluster CCSD energy : -109.1323267393376568 Iter. 7: Coupled cluster CCSD energy : -109.1323912542299155 Iter. 8: Coupled cluster CCSD energy : -109.1323974369367136 Iter. 9: Coupled cluster CCSD energy : -109.1323948924306961 Iter. 10: Coupled cluster CCSD energy : -109.1323954453687861 Iter. 11: Coupled cluster CCSD energy : -109.1323944957387226 Iter. 12: Coupled cluster CCSD energy : -109.1323947574199025 Iter. 13: Coupled cluster CCSD energy : -109.1323946796094759 Iter. 14: Coupled cluster CCSD energy : -109.1323946807423511 CCSD energy converged to within 0.10D-07 is -109.132394680742 Final 2-norm of the CC vector function: 9.10688701D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7384464536 Total RSTAR energy: -109.2023197074 Total CCSD energy: -109.1323946807 +--------------------------------------------+ ! 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 0.3695276053 10.0553576451 2 0.4361939799 11.8694419781 3 0.5139587102 13.9855279308 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.762867075402227 @@ 1 2 -108.696200700805363 @@ 1 3 -108.618435970561492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5485 % Double Excitation Contribution : 99.4515 % ||T1||/||T2|| : 0.0743 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 | | -0.045206 | | 3 3 | 1 1 | 13 | | -0.045206 | | 5 5 | 1 1 | 15 | | 0.029525 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.391130 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.391130 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.775423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.014812 Printed all double excitations greater than 0.199451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8694 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 | 0.284782 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.569565 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284782 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284779 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.569564 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 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 : 13.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1018 % Double Excitation Contribution : 99.8982 % ||T1||/||T2|| : 0.0319 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 | | -0.021410 | | 2 2 | 2 1 | 12 | | 0.006680 | | 3 3 | 1 1 | 13 | | 0.021410 | | 3 3 | 2 1 | 14 | | -0.006680 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.692980 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.692980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.006382 Printed all double excitations greater than 0.199898 -------------------------- 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 0.3682812394 10.0214423035 2 0.5637956148 15.3416590915 3 0.5690839499 15.4855620091 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.764113441310300 @@ 1 2 -108.568599065896152 @@ 1 3 -108.563310730817875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1118 % Double Excitation Contribution (+/-): 0.0461 % / 99.8421 % ||T1||/||T2|| : 0.0335 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 | | -0.023047 | | 3 3 | 1 1 | 13 | | 0.023047 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.006687 Printed all double excitations greater than 0.199888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2374 % Double Excitation Contribution (+/-): 8.7154 % / 86.0472 % ||T1||/||T2|| : 0.2351 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 | | 0.155231 | | 3 3 | 1 1 | 13 | | -0.155231 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.888118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9148 Printed all single excitations greater than 0.045771 Printed all double excitations greater than 0.194692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7607 % Double Excitation Contribution (+/-): 81.6893 % / 12.5500 % ||T1||/||T2|| : 0.2472 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 | | 0.122313 | | 3 3 | 1 1 | 13 | | 0.122313 | | 5 5 | 1 1 | 15 | | 0.155686 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.227788 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.227788 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.853806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.048003 Printed all double excitations greater than 0.194154 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4179074171 11.3718392903 2 0.5410421760 14.7225065255 3 0.5727156477 15.5843855316 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.714487263663386 @@ 2 2 -108.591352504719993 @@ 2 3 -108.559679033078268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.8926 % Double Excitation Contribution : 55.1074 % ||T1||/||T2|| : 0.9026 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 | | 0.662788 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.564399 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.186936 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.391222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.134004 Printed all double excitations greater than 0.148469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7328 % Double Excitation Contribution : 62.2672 % ||T1||/||T2|| : 0.7784 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 | | 0.610149 | +-----------------------------------------------------------------------------+ | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.470614 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.546053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.122854 Printed all double excitations greater than 0.157819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.6204 % Double Excitation Contribution : 81.3796 % ||T1||/||T2|| : 0.4783 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 | | -0.425989 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.494180 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.204978 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.678751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.086303 Printed all double excitations greater than 0.180421 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3794600236 10.3256324950 2 0.4287923414 11.6680331479 3 0.4776696975 12.9980536652 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.752934657123689 @@ 2 2 -108.703602339349871 @@ 2 3 -108.654724983202641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5742 % Double Excitation Contribution (+/-): 0.1096 % / 5.3163 % ||T1||/||T2|| : 4.1750 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 | | 0.965224 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.048076 | | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.046879 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.146011 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.121836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.194498 Printed all double excitations greater than 0.046587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6330 % Double Excitation Contribution (+/-): 12.5478 % / 85.8192 % ||T1||/||T2|| : 0.1288 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 | | -0.096737 | | 6 5 | 1 1 | 11 | | -0.069606 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.619323 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.346357 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.655503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.025558 Printed all double excitations greater than 0.198360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2044 % Double Excitation Contribution (+/-): 0.1123 % / 99.6833 % ||T1||/||T2|| : 0.0453 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 | | -0.031972 | | 4 3 | 1 1 | 10 | | -0.031972 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492494 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.492493 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.492496 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.492492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.009043 Printed all double excitations greater than 0.199795 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4179074182 11.3718393201 2 0.5410421912 14.7225069392 3 0.5727156383 15.5843852765 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.714487262568710 @@ 3 2 -108.591352489516566 @@ 3 3 -108.559679042453553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.8926 % Double Excitation Contribution : 55.1074 % ||T1||/||T2|| : 0.9026 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 | | 0.662788 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.186934 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.564401 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.391220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.134004 Printed all double excitations greater than 0.148469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7328 % Double Excitation Contribution : 62.2672 % ||T1||/||T2|| : 0.7784 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 | | 0.610149 | +-----------------------------------------------------------------------------+ | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.545983 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.470684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.122854 Printed all double excitations greater than 0.157819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.6203 % Double Excitation Contribution : 81.3797 % ||T1||/||T2|| : 0.4783 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 | | 0.425987 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.204866 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.494067 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.678864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.086302 Printed all double excitations greater than 0.180421 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3794600306 10.3256326844 2 0.4287924287 11.6680355247 3 0.4916074354 13.3773188038 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.752934650162317 @@ 3 2 -108.703602252005737 @@ 3 3 -108.640787245391394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5742 % Double Excitation Contribution (+/-): 0.1096 % / 5.3163 % ||T1||/||T2|| : 4.1750 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 | | 0.965224 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.046878 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.146010 | | 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.048076 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.121837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.194498 Printed all double excitations greater than 0.046587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6330 % Double Excitation Contribution (+/-): 12.5477 % / 85.8193 % ||T1||/||T2|| : 0.1288 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 | | -0.096737 | | 7 5 | 1 1 | 11 | | -0.069602 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.619381 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.346357 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.655445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.025558 Printed all double excitations greater than 0.198360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1226 % Double Excitation Contribution (+/-): 36.1544 % / 43.7230 % ||T1||/||T2|| : 0.5019 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 | | 0.444312 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.498840 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.591451 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.400633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.089716 Printed all double excitations greater than 0.178748 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4361939372 11.8694408143 2 0.5139587885 13.9855300614 3 0.5252482238 14.2927312227 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.696200743576313 @@ 4 2 -108.618435892263506 @@ 4 3 -108.607146456968707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8694 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 | 0.494798 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494809 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494799 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 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 : 13.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0515 % Double Excitation Contribution : 99.9485 % ||T1||/||T2|| : 0.0227 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 | | -0.015232 | | 2 3 | 2 1 | 6 | | 0.004755 | | 3 2 | 1 1 | 3 | | -0.015232 | | 3 2 | 2 1 | 4 | | 0.004755 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.468369 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.518840 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.518844 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.468373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.004540 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1510 % Double Excitation Contribution : 97.8490 % ||T1||/||T2|| : 0.1483 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 | | -0.099054 | | 2 3 | 2 1 | 6 | | 0.030309 | | 3 2 | 1 1 | 3 | | -0.099054 | | 3 2 | 2 1 | 4 | | 0.030309 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.230520 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.482968 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.441080 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.441080 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.482968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.029332 Printed all double excitations greater than 0.197837 ******************************************************************************* -------------------------- 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 0.3682812180 10.0214417205 2 0.4279215817 11.6443385704 3 0.5397981440 14.6886546923 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.764113462736546 @@ 4 2 -108.704473099076353 @@ 4 3 -108.592596536740061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1118 % Double Excitation Contribution (+/-): 0.0461 % / 99.8421 % ||T1||/||T2|| : 0.0335 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 | | 0.023047 | | 3 2 | 1 1 | 3 | | 0.023050 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489728 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.495229 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.495229 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.006687 Printed all double excitations greater than 0.199888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3952 % Double Excitation Contribution (+/-): 0.1112 % / 99.4935 % ||T1||/||T2|| : 0.0630 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 | | -0.043257 | | 3 2 | 1 1 | 3 | | 0.043254 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.483104 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.499493 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.499494 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.483100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.012573 Printed all double excitations greater than 0.199604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2545 % Double Excitation Contribution (+/-): 5.0970 % / 90.6485 % ||T1||/||T2|| : 0.2108 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 | | 0.138647 | | 2 3 | 2 1 | 6 | | -0.045272 | | 3 2 | 1 1 | 3 | | -0.138647 | | 3 2 | 2 1 | 4 | | 0.045272 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.525333 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.376175 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.374080 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.374083 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.376177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.041253 Printed all double excitations greater than 0.195699 ******************************************************************************* -------------------------- 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 0.2389369519 6.5018051993 2 0.3985761820 10.8458096247 3 0.6803384038 18.5129496981 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.893457728871539 @@ 5 2 -108.733818498766738 @@ 5 3 -108.452056276961130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0978 % Double Excitation Contribution : 3.9022 % ||T1||/||T2|| : 4.9625 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 | | 0.689832 | | 7 3 | 1 1 | 16 | | -0.689832 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040300 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.066489 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.066489 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040300 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.047923 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.059578 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.047923 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.059578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196059 Printed all double excitations greater than 0.039508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3063 % Double Excitation Contribution : 3.6937 % ||T1||/||T2|| : 5.1062 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 | | -0.599056 | | 6 2 | 1 1 | 13 | | 0.535041 | | 7 3 | 1 1 | 16 | | 0.535041 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.050124 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.047806 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.047806 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.053417 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.053417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196272 Printed all double excitations greater than 0.038438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3184 % Double Excitation Contribution : 7.6816 % ||T1||/||T2|| : 3.4667 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 | | 0.216270 | | 5 1 | 1 2 | 7 | | 0.766871 | | 6 2 | 1 1 | 13 | | 0.342694 | | 7 3 | 1 1 | 16 | | 0.342694 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.083044 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.096383 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.096383 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.071792 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.083641 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.071792 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.083641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192165 Printed all double excitations greater than 0.055431 ******************************************************************************* -------------------------- 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 0.0991563665 2.6981819845 2 0.1645748482 4.4783094245 3 0.4507614251 12.2658423259 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.033238314285455 @@ 5 2 -108.967819832586031 @@ 5 3 -108.681633255625073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5036 % Double Excitation Contribution (+/-): 0.1417 % / 0.3547 % ||T1||/||T2|| : 14.1577 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 | | 0.697904 | | 7 3 | 1 1 | 16 | | 0.697904 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014476 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4332 % Double Excitation Contribution (+/-): 0.0763 % / 0.4904 % ||T1||/||T2|| : 13.2454 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 | | -0.700359 | | 7 3 | 1 1 | 16 | | 0.700359 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.019430 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.019430 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015144 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6906 % Double Excitation Contribution (+/-): 0.1916 % / 1.1178 % ||T1||/||T2|| : 8.6816 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 | | 0.972781 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.040595 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.040595 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.028774 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.028774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022886 ******************************************************************************* -------------------------- 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 0.2305807211 6.2744205939 2 0.5129009834 13.9567457207 3 0.6749903364 18.3674213808 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.901813959618309 @@ 6 2 -108.619493697352141 @@ 6 3 -108.457404344378020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3642 % Double Excitation Contribution : 5.6358 % ||T1||/||T2|| : 4.0919 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 | | 0.965885 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069937 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.140664 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.082014 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.194282 Printed all double excitations greater than 0.047480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6640 % Double Excitation Contribution : 4.3360 % ||T1||/||T2|| : 4.6971 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 | | 0.958620 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.042968 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.093947 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.195616 Printed all double excitations greater than 0.041646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.2651 % Double Excitation Contribution : 52.7349 % ||T1||/||T2|| : 0.9467 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 | | 0.654557 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.539087 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.187992 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.389456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.137499 Printed all double excitations greater than 0.145238 ******************************************************************************* -------------------------- 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 0.1841247437 5.0102891434 2 0.4590216103 12.4906133979 3 0.6674021827 18.1609372165 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.948269937042767 @@ 6 2 -108.673373070464777 @@ 6 3 -108.464992498024102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8182 % Double Excitation Contribution (+/-): 0.1887 % / 0.9931 % ||T1||/||T2|| : 9.1441 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 | | 0.986860 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021786 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032644 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024947 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.049210 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.022543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0939 % Double Excitation Contribution (+/-): 0.0991 % / 0.8069 % ||T1||/||T2|| : 10.4579 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 | | 0.970796 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.019292 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.034425 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.020061 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.4761 % Double Excitation Contribution (+/-): 5.1649 % / 44.3589 % ||T1||/||T2|| : 1.0096 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 | | 0.693312 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.363736 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.217884 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.515599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.142093 Printed all double excitations greater than 0.140746 ******************************************************************************* -------------------------- 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 0.2305807211 6.2744205939 2 0.5129009834 13.9567457207 3 0.6749903364 18.3674213808 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.901813959618309 @@ 7 2 -108.619493697352141 @@ 7 3 -108.457404344378020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3642 % Double Excitation Contribution : 5.6358 % ||T1||/||T2|| : 4.0919 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 | | 0.965885 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069937 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.082014 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.140664 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.194282 Printed all double excitations greater than 0.047480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6640 % Double Excitation Contribution : 4.3360 % ||T1||/||T2|| : 4.6971 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 | | 0.958620 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.042968 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.093947 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.057230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.195616 Printed all double excitations greater than 0.041646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.2651 % Double Excitation Contribution : 52.7349 % ||T1||/||T2|| : 0.9467 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 | | 0.654557 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.187992 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.539087 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.389456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.137499 Printed all double excitations greater than 0.145238 ******************************************************************************* -------------------------- 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 0.1841247437 5.0102891434 2 0.4590216103 12.4906133979 3 0.6674021827 18.1609372165 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.948269937042767 @@ 7 2 -108.673373070464777 @@ 7 3 -108.464992498024102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8182 % Double Excitation Contribution (+/-): 0.1887 % / 0.9931 % ||T1||/||T2|| : 9.1441 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 | | 0.986860 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021786 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.022543 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.049210 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024947 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0939 % Double Excitation Contribution (+/-): 0.0991 % / 0.8069 % ||T1||/||T2|| : 10.4579 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 | | 0.970796 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.019292 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.034425 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.020061 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.028269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.4761 % Double Excitation Contribution (+/-): 5.1649 % / 44.3589 % ||T1||/||T2|| : 1.0096 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 | | 0.693312 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.217884 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.363736 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.515599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.142093 Printed all double excitations greater than 0.140746 ******************************************************************************* -------------------------- 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 0.2178156097 5.9270642426 2 0.2389370252 6.5018071958 3 0.9707223703 26.4146993792 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.914579071038446 @@ 8 2 -108.893457655501834 @@ 8 3 -108.161672310452531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5223 % Double Excitation Contribution : 2.4777 % ||T1||/||T2|| : 6.2738 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 | | -0.694567 | | 7 2 | 1 1 | 3 | | 0.694567 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.034185 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.032082 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.032082 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.034186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0977 % Double Excitation Contribution : 3.9023 % ||T1||/||T2|| : 4.9624 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 | | 0.689833 | | 7 2 | 1 1 | 3 | | 0.689832 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.039899 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.039899 | | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.047946 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.059575 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.047945 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.059575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196059 Printed all double excitations greater than 0.039509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5816 % Double Excitation Contribution : 99.4184 % ||T1||/||T2|| : 0.0765 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 | | 0.023321 | | 7 2 | 1 1 | 3 | | 0.023305 | | 8 1 | 1 2 | 2 | | 0.066731 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.651306 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.651794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.015253 Printed all double excitations greater than 0.199418 ******************************************************************************* -------------------------- 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 0.1645745135 4.4783003172 2 0.2016528902 5.4872542717 3 0.7400618471 20.1381072618 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.967820167273402 @@ 8 2 -108.930741790565392 @@ 8 3 -108.392332833596740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4332 % Double Excitation Contribution (+/-): 0.0763 % / 0.4904 % ||T1||/||T2|| : 13.2453 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 | | 0.700359 | | 7 2 | 1 1 | 3 | | 0.700359 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.015407 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.015407 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015141 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0308 % Double Excitation Contribution (+/-): 0.0936 % / 0.8756 % ||T1||/||T2|| : 10.1083 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 | | -0.699866 | | 7 2 | 1 1 | 3 | | 0.699865 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.023707 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.029685 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.023707 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.029685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4427 % Double Excitation Contribution (+/-): 0.3585 % / 98.1989 % ||T1||/||T2|| : 0.1210 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 | | 0.047458 | | 8 1 | 1 2 | 2 | | -0.109182 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.689737 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.689732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.024022 Printed all double excitations greater than 0.198552 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 : -109.1323946807423511 Iter. 1: Coupled cluster CC3 energy : -109.1688747814066289 Iter. 2: Coupled cluster CC3 energy : -109.1597599611323375 Iter. 3: Coupled cluster CC3 energy : -109.1610578800175659 Iter. 4: Coupled cluster CC3 energy : -109.1614262851167894 Iter. 5: Coupled cluster CC3 energy : -109.1616015773156505 Iter. 6: Coupled cluster CC3 energy : -109.1616838162491376 Iter. 7: Coupled cluster CC3 energy : -109.1617155794134248 Iter. 8: Coupled cluster CC3 energy : -109.1617181007126192 Iter. 9: Coupled cluster CC3 energy : -109.1617184094898931 Iter. 10: Coupled cluster CC3 energy : -109.1617183506486697 Iter. 11: Coupled cluster CC3 energy : -109.1617184886915481 Iter. 12: Coupled cluster CC3 energy : -109.1617185102639951 Iter. 13: Coupled cluster CC3 energy : -109.1617185411976294 Iter. 14: Coupled cluster CC3 energy : -109.1617185503120737 CC3 energy converged to within 0.10D-07 is -109.161718550312 Final 2-norm of the CC vector function: 4.94371476D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7384464536 Total RSTAR energy: -109.1323946807 Total CC3 energy: -109.1617185503 +--------------------------------------------+ ! 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= 0.513959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3086388767 8.3984910556 2 0.3847828170 10.4704730706 3 0.4457398105 12.1291972425 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.853079673626709 @@ 1 2 -108.776935733317188 @@ 1 3 -108.715978739762718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3998 % Double Excitation Contribution : 99.6002 % ||T1||/||T2|| : 0.0634 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 | | -0.040173 | | 3 3 | 1 1 | 13 | | -0.040173 | | 5 5 | 1 1 | 15 | | 0.016517 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.389592 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.389592 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.775697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.012646 Printed all double excitations greater than 0.199600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4705 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 | 0.284735 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.569475 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284735 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284737 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.569477 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 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 : 12.1292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0746 % Double Excitation Contribution : 99.9254 % ||T1||/||T2|| : 0.0273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | -0.010510 | | 2 2 | 1 1 | 11 | | 0.016433 | | 2 2 | 2 1 | 12 | | -0.006359 | | 3 3 | 1 1 | 13 | | -0.016433 | | 3 3 | 2 1 | 14 | | 0.006359 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.203738 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.203738 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.631346 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.631346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.005462 Printed all double excitations greater than 0.199925 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= 0.445740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310381 8.445908 2 0.386327 10.512506 3 0.448085 12.193014 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= 0.448085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310321 8.444273 2 0.386276 10.511092 3 0.448008 12.190926 Converged root to diff. 0.000077 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.713710234304969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4039 % Double Excitation Contribution : 99.5961 % ||T1||/||T2|| : 0.0637 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 | | -0.040342 | | 3 3 | 1 1 | 13 | | -0.040342 | | 5 5 | 1 1 | 15 | | 0.016882 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.389646 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.389646 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.775625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.012710 Printed all double excitations greater than 0.199596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5111 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 | 0.284740 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.569472 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284740 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284738 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.569465 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 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 : 12.1909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0696 % Double Excitation Contribution : 99.9304 % ||T1||/||T2|| : 0.0264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | -0.010043 | | 2 2 | 1 1 | 11 | | 0.015902 | | 2 2 | 2 1 | 12 | | -0.006099 | | 3 3 | 1 1 | 13 | | -0.015902 | | 3 3 | 2 1 | 14 | | 0.006099 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.636093 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.636093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9000 Printed all single excitations greater than 0.005275 Printed all double excitations greater than 0.199930 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= 0.386276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311839 8.485564 2 0.387620 10.547670 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= 0.387620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311807 8.484710 2 0.387591 10.546890 Converged root to diff. 0.000029 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.774127479094545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4077 % Double Excitation Contribution : 99.5923 % ||T1||/||T2|| : 0.0640 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 | | -0.040498 | | 3 3 | 1 1 | 13 | | -0.040498 | | 5 5 | 1 1 | 15 | | 0.017247 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.389686 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.389686 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.775560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.012771 Printed all double excitations greater than 0.199592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5469 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 | 0.284741 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.569471 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284741 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284738 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.569464 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 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= 0.311807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313589 8.533202 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313550 8.532121 Converged root to diff. 0.000040 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.848168854821409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4121 % Double Excitation Contribution : 99.5879 % ||T1||/||T2|| : 0.0643 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 | | -0.040668 | | 3 3 | 1 1 | 13 | | -0.040668 | | 5 5 | 1 1 | 15 | | 0.017680 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.389739 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.389739 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.775484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.012839 Printed all double excitations greater than 0.199588 -------------------------- 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= 0.569084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3097858809 8.4297026272 2 0.4903838039 13.3440220970 3 0.4908032170 13.3554349105 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.851932669441609 @@ 1 2 -108.671334746456807 @@ 1 3 -108.670915333266208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1048 % Double Excitation Contribution (+/-): 0.0456 % / 99.8497 % ||T1||/||T2|| : 0.0324 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 | | -0.022394 | | 3 3 | 1 1 | 13 | | 0.022394 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006473 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3245 % Double Excitation Contribution (+/-): 9.3153 % / 88.3602 % ||T1||/||T2|| : 0.1543 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 | | 0.101114 | | 2 2 | 2 1 | 12 | | -0.036925 | | 3 3 | 1 1 | 13 | | -0.101114 | | 3 3 | 2 1 | 14 | | 0.036925 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.899605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9124 Printed all single excitations greater than 0.030493 Printed all double excitations greater than 0.197662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5120 % Double Excitation Contribution (+/-): 83.8523 % / 13.6357 % ||T1||/||T2|| : 0.1605 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 | | 0.063443 | | 3 3 | 1 1 | 13 | | 0.063443 | | 5 5 | 1 1 | 15 | | 0.122575 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.199533 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.238566 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.199533 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.238566 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.861429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.031698 Printed all double excitations greater than 0.197472 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= 0.490803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311787 8.484150 2 0.492981 13.414696 3 0.493601 13.431566 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= 0.493601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311717 8.482245 2 0.492891 13.412248 3 0.493505 13.428956 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.668213467898099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1050 % Double Excitation Contribution (+/-): 0.0455 % / 99.8495 % ||T1||/||T2|| : 0.0324 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 | | -0.022419 | | 3 3 | 1 1 | 13 | | 0.022419 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006481 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4048 % Double Excitation Contribution (+/-): 9.2940 % / 88.3012 % ||T1||/||T2|| : 0.1570 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 | | 0.102996 | | 2 2 | 2 1 | 12 | | -0.037159 | | 3 3 | 1 1 | 13 | | -0.102996 | | 3 3 | 2 1 | 14 | | 0.037159 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.899352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9126 Printed all single excitations greater than 0.031015 Printed all double excitations greater than 0.197581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5826 % Double Excitation Contribution (+/-): 83.7991 % / 13.6183 % ||T1||/||T2|| : 0.1628 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 | | 0.065341 | | 3 3 | 1 1 | 13 | | 0.065341 | | 5 5 | 1 1 | 15 | | 0.123323 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.199424 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.238422 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.199424 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.238422 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.861204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.032141 Printed all double excitations greater than 0.197401 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= 0.492891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311735 8.482729 2 0.492912 13.412824 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.668806315355525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1050 % Double Excitation Contribution (+/-): 0.0455 % / 99.8495 % ||T1||/||T2|| : 0.0324 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 | | -0.022420 | | 3 3 | 1 1 | 13 | | 0.022420 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006481 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4048 % Double Excitation Contribution (+/-): 9.2940 % / 88.3012 % ||T1||/||T2|| : 0.1570 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 | | 0.102996 | | 2 2 | 2 1 | 12 | | -0.037159 | | 3 3 | 1 1 | 13 | | -0.102996 | | 3 3 | 2 1 | 14 | | 0.037159 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.899352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9126 Printed all single excitations greater than 0.031015 Printed all double excitations greater than 0.197581 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315998 8.598735 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315903 8.596146 Converged root to diff. 0.000095 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.845815995612696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1054 % Double Excitation Contribution (+/-): 0.0455 % / 99.8491 % ||T1||/||T2|| : 0.0325 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 | | -0.022464 | | 3 3 | 1 1 | 13 | | 0.022464 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006493 Printed all double excitations greater than 0.199895 ******************************************************************************* -------------------------- 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= 0.572716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3568039054 9.7091281577 2 0.4318250511 11.7505573763 3 0.4755017232 12.9390600825 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.804914644903249 @@ 2 2 -108.729893499234848 @@ 2 3 -108.686216827110670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0003 % Double Excitation Contribution : 79.9997 % ||T1||/||T2|| : 0.5000 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 | | 0.440226 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.662866 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.213297 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.521870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.089443 Printed all double excitations greater than 0.178885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0252 % Double Excitation Contribution : 99.9748 % ||T1||/||T2|| : 0.0159 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 | | -0.011234 | | 4 3 | 1 1 | 10 | | -0.011233 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493842 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493842 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493844 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.003177 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6263 % Double Excitation Contribution : 90.3737 % ||T1||/||T2|| : 0.3264 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 | | 0.306007 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.327282 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.794307 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.339863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.062053 Printed all double excitations greater than 0.190130 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= 0.475502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360117 9.799292 2 0.435438 11.848883 3 0.478883 13.031081 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= 0.478883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360009 9.796343 2 0.435317 11.845582 3 0.478772 13.028040 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= 0.478772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360013 9.796447 2 0.435321 11.845691 3 0.478775 13.028135 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.682943382573924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.7570 % Double Excitation Contribution : 79.2430 % ||T1||/||T2|| : 0.5118 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 | | 0.448616 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.660268 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212435 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.518383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.091120 Printed all double excitations greater than 0.178037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0255 % Double Excitation Contribution : 99.9745 % ||T1||/||T2|| : 0.0160 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 | | -0.011284 | | 4 3 | 1 1 | 10 | | -0.011283 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493767 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493767 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493767 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.003191 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6287 % Double Excitation Contribution : 89.3713 % ||T1||/||T2|| : 0.3449 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 | | 0.321829 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.315114 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.788963 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.347914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.065203 Printed all double excitations greater than 0.189073 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= 0.435321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361393 9.834013 2 0.436851 11.887322 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= 0.436851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361350 9.832838 2 0.436798 11.885876 Converged root to diff. 0.000053 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.724920619310012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0696 % Double Excitation Contribution : 78.9304 % ||T1||/||T2|| : 0.5167 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 | | 0.452035 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.659179 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212069 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.516955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.091803 Printed all double excitations greater than 0.177686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0255 % Double Excitation Contribution : 99.9745 % ||T1||/||T2|| : 0.0160 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 | | -0.011302 | | 4 3 | 1 1 | 10 | | -0.011303 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493737 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493737 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493737 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.003197 Printed all double excitations greater than 0.199974 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363643 9.895228 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363576 9.893404 Converged root to diff. 0.000067 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.798142623527994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.6138 % Double Excitation Contribution : 78.3862 % ||T1||/||T2|| : 0.5251 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 | | 0.457927 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.657335 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211496 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.514353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.092981 Printed all double excitations greater than 0.177072 ******************************************************************************* -------------------------- 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= 0.477670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3451564017 9.3921834589 2 0.3583450649 9.7510652410 3 0.4000117166 10.8848725092 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.816562148622381 @@ 2 2 -108.803373485402162 @@ 2 3 -108.761706833700515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5067 % Double Excitation Contribution (+/-): 6.9655 % / 73.5278 % ||T1||/||T2|| : 0.4923 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 | | 0.430992 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.503404 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.256190 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.660995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.088333 Printed all double excitations greater than 0.179436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4925 % Double Excitation Contribution (+/-): 11.4897 % / 25.0178 % ||T1||/||T2|| : 1.3188 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 | | 0.790147 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.318891 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.333172 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.362758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.159364 Printed all double excitations greater than 0.120843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1473 % Double Excitation Contribution (+/-): 0.1128 % / 99.7399 % ||T1||/||T2|| : 0.0384 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 | | -0.027140 | | 4 3 | 1 1 | 10 | | -0.027140 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493797 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493797 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493797 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.007676 Printed all double excitations greater than 0.199853 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= 0.400012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347842 9.465267 2 0.360441 9.808106 3 0.402876 10.962808 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= 0.402876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347750 9.462746 2 0.360379 9.806404 3 0.402774 10.960050 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= 0.402774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347753 9.462836 2 0.360380 9.806434 3 0.402778 10.960149 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.758940467475156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.4811 % Double Excitation Contribution (+/-): 6.5350 % / 71.9838 % ||T1||/||T2|| : 0.5230 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 | | 0.453154 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.492512 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.247934 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.656933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.092695 Printed all double excitations greater than 0.177222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.5820 % Double Excitation Contribution (+/-): 11.2692 % / 25.1488 % ||T1||/||T2|| : 1.3213 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 | | 0.790592 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.333016 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.329884 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.351391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.159477 Printed all double excitations greater than 0.120695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1486 % Double Excitation Contribution (+/-): 0.1126 % / 99.7388 % ||T1||/||T2|| : 0.0386 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 | | -0.027262 | | 4 3 | 1 1 | 10 | | -0.027262 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493777 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493777 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493777 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.007711 Printed all double excitations greater than 0.199851 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= 0.360380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349138 9.500529 2 0.361440 9.835282 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= 0.361440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349105 9.499633 2 0.361429 9.834984 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.800289526741551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7095 % Double Excitation Contribution (+/-): 6.2777 % / 71.0128 % ||T1||/||T2|| : 0.5421 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 | | 0.466421 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.485777 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.242861 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.654189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.095309 Printed all double excitations greater than 0.175830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4314 % Double Excitation Contribution (+/-): 11.2066 % / 25.3620 % ||T1||/||T2|| : 1.3170 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 | | 0.789585 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.341118 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.328932 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.345457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.159288 Printed all double excitations greater than 0.120944 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349502 9.510437 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349490 9.510115 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.812228251891241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0242 % Double Excitation Contribution (+/-): 6.2282 % / 70.7476 % ||T1||/||T2|| : 0.5469 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 | | 0.469753 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.484193 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.241872 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.653282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.095967 Printed all double excitations greater than 0.175472 ******************************************************************************* -------------------------- 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= 0.572716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3568039765 9.7091300934 2 0.4318250406 11.7505570904 3 0.4755016626 12.9390584335 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.804914573765558 @@ 3 2 -108.729893509745096 @@ 3 3 -108.686216887712277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0004 % Double Excitation Contribution : 79.9996 % ||T1||/||T2|| : 0.5000 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 | | 0.440227 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.213297 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.662866 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.521870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.089444 Printed all double excitations greater than 0.178885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0252 % Double Excitation Contribution : 99.9748 % ||T1||/||T2|| : 0.0159 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 | | -0.011234 | | 4 2 | 1 1 | 5 | | 0.011233 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493847 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.493838 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493842 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.493844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.003177 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6267 % Double Excitation Contribution : 90.3733 % ||T1||/||T2|| : 0.3264 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 | | 0.306013 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.327282 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.339864 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.794305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.062054 Printed all double excitations greater than 0.190130 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= 0.475502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360117 9.799292 2 0.435438 11.848883 3 0.478883 13.031081 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= 0.478883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360009 9.796343 2 0.435317 11.845582 3 0.478772 13.028040 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= 0.478772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360013 9.796447 2 0.435321 11.845691 3 0.478775 13.028135 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.682943387676559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.7570 % Double Excitation Contribution : 79.2430 % ||T1||/||T2|| : 0.5118 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 | | 0.448616 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.212435 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.660268 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.518383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.091120 Printed all double excitations greater than 0.178037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0255 % Double Excitation Contribution : 99.9745 % ||T1||/||T2|| : 0.0160 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 | | -0.011284 | | 4 2 | 1 1 | 5 | | 0.011283 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493767 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.493766 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493767 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.493766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.003191 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6287 % Double Excitation Contribution : 89.3713 % ||T1||/||T2|| : 0.3449 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 | | 0.321830 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.315114 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.347914 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.788963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.065203 Printed all double excitations greater than 0.189073 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= 0.435321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361393 9.834013 2 0.436851 11.887322 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= 0.436851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361350 9.832838 2 0.436798 11.885876 Converged root to diff. 0.000053 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.724920619279843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0696 % Double Excitation Contribution : 78.9304 % ||T1||/||T2|| : 0.5167 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 | | 0.452035 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.212069 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.659179 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.516955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.091803 Printed all double excitations greater than 0.177686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0255 % Double Excitation Contribution : 99.9745 % ||T1||/||T2|| : 0.0160 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 | | -0.011302 | | 4 2 | 1 1 | 5 | | 0.011303 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493737 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.493737 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493737 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.493737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.003197 Printed all double excitations greater than 0.199974 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363643 9.895228 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363576 9.893404 Converged root to diff. 0.000067 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.798142623527809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.6138 % Double Excitation Contribution : 78.3862 % ||T1||/||T2|| : 0.5251 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 | | 0.457927 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211496 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.657335 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.514353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.092981 Printed all double excitations greater than 0.177072 ******************************************************************************* -------------------------- 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= 0.491607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3446538480 9.3785082773 2 0.3579464466 9.7402182844 3 0.4201501916 11.4328682895 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.817064702316372 @@ 3 2 -108.803772103733664 @@ 3 3 -108.741568358710992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1649 % Double Excitation Contribution (+/-): 7.0441 % / 73.7910 % ||T1||/||T2|| : 0.4869 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 | | 0.427037 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.505320 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.257669 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.661613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.087556 Printed all double excitations greater than 0.179817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4434 % Double Excitation Contribution (+/-): 11.5371 % / 25.0195 % ||T1||/||T2|| : 1.3174 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 | | 0.789862 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.364836 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.316308 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.333872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.159303 Printed all double excitations greater than 0.120924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1200 % Double Excitation Contribution (+/-): 14.8016 % / 14.0784 % ||T1||/||T2|| : 1.5693 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 | | 0.836828 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.204803 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.110094 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.379162 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.251541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.168665 Printed all double excitations greater than 0.107480 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= 0.420150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347166 9.446861 2 0.359915 9.793790 3 0.421836 11.478730 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= 0.421836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347109 9.445310 2 0.359878 9.792771 3 0.421802 11.477828 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.739916113075793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9714 % Double Excitation Contribution (+/-): 6.6375 % / 72.3911 % ||T1||/||T2|| : 0.5151 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 | | 0.447535 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.495324 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.249923 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.658060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.091589 Printed all double excitations greater than 0.177796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.5720 % Double Excitation Contribution (+/-): 11.3351 % / 25.0928 % ||T1||/||T2|| : 1.3210 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 | | 0.790561 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.354356 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.329346 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.330867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.159464 Printed all double excitations greater than 0.120711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.5710 % Double Excitation Contribution (+/-): 15.5232 % / 14.9058 % ||T1||/||T2|| : 1.5121 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 | | 0.827670 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.217425 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.388343 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.260118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.166818 Printed all double excitations greater than 0.110325 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= 0.359878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349154 9.500973 2 0.361453 9.835632 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= 0.361453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349105 9.499642 2 0.361437 9.835189 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.800281976679571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7046 % Double Excitation Contribution (+/-): 6.2797 % / 71.0157 % ||T1||/||T2|| : 0.5420 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 | | 0.466368 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.485815 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.242903 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.654181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.095299 Printed all double excitations greater than 0.175836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4587 % Double Excitation Contribution (+/-): 11.1940 % / 25.3474 % ||T1||/||T2|| : 1.3178 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 | | 0.789757 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.345408 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.340974 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.328743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.159322 Printed all double excitations greater than 0.120899 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349504 9.510494 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349492 9.510170 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.812226235321376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9617 % Double Excitation Contribution (+/-): 6.2463 % / 70.7919 % ||T1||/||T2|| : 0.5459 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 | | 0.469097 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.484593 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.242236 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.653362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.095837 Printed all double excitations greater than 0.175543 ******************************************************************************* -------------------------- 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= 0.525248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3845212599 10.4633557414 2 0.4453373143 12.1182447622 3 0.4650694856 12.6551844557 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.777197290363674 @@ 4 2 -108.716381236019984 @@ 4 3 -108.696649064761075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4634 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 | 0.494753 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494753 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494753 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 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 : 12.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0385 % Double Excitation Contribution : 99.9615 % ||T1||/||T2|| : 0.0196 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 | | 0.011804 | | 2 3 | 2 1 | 6 | | -0.004574 | | 3 2 | 1 1 | 3 | | 0.011804 | | 3 2 | 2 1 | 4 | | -0.004574 | | 4 1 | 1 2 | 2 | | 0.007568 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.293476 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.585622 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.315220 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.315220 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.585622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.003924 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9181 % Double Excitation Contribution : 99.0819 % ||T1||/||T2|| : 0.0963 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 | | -0.063556 | | 2 3 | 2 1 | 6 | | 0.022074 | | 3 2 | 1 1 | 3 | | -0.063556 | | 3 2 | 2 1 | 4 | | 0.022074 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.433290 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.589319 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.589320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.019163 Printed all double excitations greater than 0.199080 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= 0.465069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385896 10.500765 2 0.447437 12.175372 3 0.466696 12.699447 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= 0.466696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385859 10.499770 2 0.447382 12.173880 3 0.466653 12.698273 Converged root to diff. 0.000043 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.695065579533477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4998 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 | 0.494751 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494751 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494751 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 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 : 12.1739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0363 % Double Excitation Contribution : 99.9637 % ||T1||/||T2|| : 0.0191 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 | | 0.011483 | | 2 3 | 2 1 | 6 | | -0.004412 | | 3 2 | 1 1 | 3 | | 0.011483 | | 3 2 | 2 1 | 4 | | -0.004412 | | 4 1 | 1 2 | 2 | | 0.007267 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.281097 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.585396 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.321354 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.321354 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.585396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.003810 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9523 % Double Excitation Contribution : 99.0477 % ||T1||/||T2|| : 0.0981 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 | | -0.064790 | | 2 3 | 2 1 | 6 | | 0.022386 | | 3 2 | 1 1 | 3 | | -0.064790 | | 3 2 | 2 1 | 4 | | 0.022386 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.428378 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.587561 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.587561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.019517 Printed all double excitations greater than 0.199045 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= 0.447382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386290 10.511489 2 0.448031 12.191549 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= 0.448031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386276 10.511096 2 0.448010 12.190967 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.713708758498981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5111 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 | 0.494751 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494751 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494751 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 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 : 12.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0361 % Double Excitation Contribution : 99.9639 % ||T1||/||T2|| : 0.0190 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 | | 0.011479 | | 2 3 | 2 1 | 6 | | -0.004400 | | 3 2 | 1 1 | 3 | | 0.011479 | | 3 2 | 2 1 | 4 | | -0.004400 | | 4 1 | 1 2 | 2 | | 0.007187 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.277590 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.585649 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.322420 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.322420 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.585649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.003802 Printed all double excitations greater than 0.199964 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387619 10.547646 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387590 10.546863 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.774128444078755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5469 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 | 0.494750 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494750 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494750 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 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= 0.539798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3105469058 8.4504111682 2 0.3624746949 9.8634381903 3 0.4585704758 12.4783374041 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.851171644540727 @@ 4 2 -108.799243855375238 @@ 4 3 -108.703148074520684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1049 % Double Excitation Contribution (+/-): 0.0455 % / 99.8496 % ||T1||/||T2|| : 0.0324 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 | | 0.022409 | | 3 2 | 1 1 | 3 | | 0.022409 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.493429 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.491427 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.491427 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006477 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2930 % Double Excitation Contribution (+/-): 0.1436 % / 99.5634 % ||T1||/||T2|| : 0.0542 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 | | -0.037346 | | 3 2 | 1 1 | 3 | | 0.037346 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.502742 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.472833 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.472833 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.502742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.010826 Printed all double excitations greater than 0.199707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5512 % Double Excitation Contribution (+/-): 1.6020 % / 97.8468 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.048695 | | 2 3 | 2 1 | 6 | | -0.019612 | | 3 2 | 1 1 | 3 | | -0.048695 | | 3 2 | 2 1 | 4 | | 0.019612 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.871866 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.250272 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.250272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.014848 Printed all double excitations greater than 0.199448 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= 0.458570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312581 8.505754 2 0.365001 9.932178 3 0.461930 12.569750 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= 0.461930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312498 8.503516 2 0.364900 9.929433 3 0.461796 12.566106 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= 0.461796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312502 8.503605 2 0.364904 9.929543 3 0.461801 12.566250 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.699917345518870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1050 % Double Excitation Contribution (+/-): 0.0455 % / 99.8495 % ||T1||/||T2|| : 0.0324 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 | | 0.022415 | | 3 2 | 1 1 | 3 | | 0.022415 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.493365 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.491488 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.491488 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006479 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2963 % Double Excitation Contribution (+/-): 0.1412 % / 99.5625 % ||T1||/||T2|| : 0.0545 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 | | -0.037547 | | 3 2 | 1 1 | 3 | | 0.037547 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.501981 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.474230 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.474230 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.501981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.010887 Printed all double excitations greater than 0.199703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5939 % Double Excitation Contribution (+/-): 1.6808 % / 97.7252 % ||T1||/||T2|| : 0.0773 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 | | 0.050626 | | 2 3 | 2 1 | 6 | | -0.020163 | | 3 2 | 1 1 | 3 | | -0.050626 | | 3 2 | 2 1 | 4 | | 0.020164 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.867111 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.252422 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.252422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.015413 Printed all double excitations greater than 0.199405 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= 0.364904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314797 8.566055 2 0.367714 10.005997 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= 0.367714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314732 8.564292 2 0.367636 10.003884 Converged root to diff. 0.000078 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.794082559267153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1052 % Double Excitation Contribution (+/-): 0.0455 % / 99.8493 % ||T1||/||T2|| : 0.0324 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 | | 0.022439 | | 3 2 | 1 1 | 3 | | 0.022439 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.493259 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.491590 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.491590 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006486 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3006 % Double Excitation Contribution (+/-): 0.1386 % / 99.5608 % ||T1||/||T2|| : 0.0549 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 | | -0.037809 | | 3 2 | 1 1 | 3 | | 0.037809 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.501071 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.475792 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.475792 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.501071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.010965 Printed all double excitations greater than 0.199699 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315931 8.596922 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315904 8.596193 Converged root to diff. 0.000027 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.845814270202339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1054 % Double Excitation Contribution (+/-): 0.0455 % / 99.8491 % ||T1||/||T2|| : 0.0325 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 | | 0.022464 | | 3 2 | 1 1 | 3 | | 0.022464 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.493163 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.491685 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.491685 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006494 Printed all double excitations greater than 0.199895 ******************************************************************************* -------------------------- 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= 0.680338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2094728780 5.7000469639 2 0.3120721687 8.4919156835 3 0.6150096912 16.7352650001 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.952245672345185 @@ 5 2 -108.849646381619849 @@ 5 3 -108.546708859111448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3755 % Double Excitation Contribution : 3.6245 % ||T1||/||T2|| : 5.1565 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 | | 0.692168 | | 7 3 | 1 1 | 16 | | -0.692168 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040554 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.039855 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.039855 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040554 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057237 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.067813 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.057237 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.067813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9062 % Double Excitation Contribution : 3.0938 % ||T1||/||T2|| : 5.5966 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 | | -0.393217 | | 6 2 | 1 1 | 13 | | 0.626517 | | 7 3 | 1 1 | 16 | | 0.626517 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.036029 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.042929 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.042929 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062774 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.062774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.035179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0008 % Double Excitation Contribution : 8.9992 % ||T1||/||T2|| : 3.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.864794 | | 6 2 | 1 1 | 13 | | 0.233610 | | 7 3 | 1 1 | 16 | | 0.233610 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100671 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104279 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104279 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076091 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.090915 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076091 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.090915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.190789 Printed all double excitations greater than 0.059997 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= 0.615010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211692 5.760433 2 0.318757 8.673815 3 0.617605 16.805897 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= 0.617605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211611 5.758238 2 0.318511 8.667113 3 0.617506 16.803196 Converged root to diff. 0.000099 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.544212438905959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3665 % Double Excitation Contribution : 3.6335 % ||T1||/||T2|| : 5.1499 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 | | 0.692097 | | 7 3 | 1 1 | 16 | | -0.692097 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040559 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040916 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.040916 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040559 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.056907 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.067589 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.056907 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.067589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.038124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8689 % Double Excitation Contribution : 3.1311 % ||T1||/||T2|| : 5.5622 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 | | -0.404999 | | 6 2 | 1 1 | 13 | | 0.622546 | | 7 3 | 1 1 | 16 | | 0.622546 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.037016 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.043374 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.043374 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062638 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.062638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196844 Printed all double excitations greater than 0.035390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0272 % Double Excitation Contribution : 8.9728 % ||T1||/||T2|| : 3.1851 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 | | 0.861048 | | 6 2 | 1 1 | 13 | | 0.239291 | | 7 3 | 1 1 | 16 | | 0.239291 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100193 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104148 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104148 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076141 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.090965 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076141 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.090965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190816 Printed all double excitations greater than 0.059909 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= 0.318511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219561 5.974558 2 0.340096 9.254473 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= 0.340096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219083 5.961539 2 0.338899 9.221920 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= 0.338899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219108 5.962242 2 0.338960 9.223577 Converged root to diff. -0.000061 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.822758320419183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3415 % Double Excitation Contribution : 3.6585 % ||T1||/||T2|| : 5.1316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.691874 | | 7 3 | 1 1 | 16 | | -0.691874 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040541 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.044314 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.044314 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040541 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.055680 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.066769 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.055680 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.066769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196307 Printed all double excitations greater than 0.038255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7400 % Double Excitation Contribution : 3.2600 % ||T1||/||T2|| : 5.4475 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 | | -0.444797 | | 6 2 | 1 1 | 13 | | 0.608131 | | 7 3 | 1 1 | 16 | | 0.608131 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.040228 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.044873 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.044873 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061921 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.061921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196713 Printed all double excitations greater than 0.036111 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221617 6.030515 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221570 6.029226 Converged root to diff. 0.000047 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.940148569255683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3343 % Double Excitation Contribution : 3.6657 % ||T1||/||T2|| : 5.1264 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 | | 0.691802 | | 7 3 | 1 1 | 16 | | -0.691802 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040520 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.045429 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.045429 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040520 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.055243 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.066453 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.055243 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.066453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196300 Printed all double excitations greater than 0.038292 ******************************************************************************* -------------------------- 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= 0.450761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0995056059 2.7076852730 2 0.1536769203 4.1817617238 3 0.4438403663 12.0775107358 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.062212944418789 @@ 5 2 -109.008041629962960 @@ 5 3 -108.717878183992198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4738 % Double Excitation Contribution (+/-): 0.1308 % / 0.3954 % ||T1||/||T2|| : 13.7493 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 | | 0.699025 | | 7 3 | 1 1 | 16 | | 0.699025 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016617 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4555 % Double Excitation Contribution (+/-): 0.0832 % / 0.4613 % ||T1||/||T2|| : 13.5155 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 | | -0.701481 | | 7 3 | 1 1 | 16 | | 0.701481 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015050 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015050 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016809 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.014758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3836 % Double Excitation Contribution (+/-): 0.2050 % / 1.4114 % ||T1||/||T2|| : 7.8016 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 | | 0.972736 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044620 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044620 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.038991 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.038991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025428 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= 0.443840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099550 2.708895 2 0.153799 4.185073 3 0.443877 12.078512 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.717841404363355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4738 % Double Excitation Contribution (+/-): 0.1308 % / 0.3954 % ||T1||/||T2|| : 13.7492 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 | | 0.699024 | | 7 3 | 1 1 | 16 | | 0.699024 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016617 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4555 % Double Excitation Contribution (+/-): 0.0832 % / 0.4613 % ||T1||/||T2|| : 13.5155 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 | | -0.701481 | | 7 3 | 1 1 | 16 | | 0.701481 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015050 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015050 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016809 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.014758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3836 % Double Excitation Contribution (+/-): 0.2050 % / 1.4114 % ||T1||/||T2|| : 7.8016 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 | | 0.972736 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044620 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044620 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.038991 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.038991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025428 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= 0.153799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101294 2.756343 2 0.158171 4.304049 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= 0.158171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101273 2.755777 2 0.158117 4.302572 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.003601945169791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4772 % Double Excitation Contribution (+/-): 0.1303 % / 0.3924 % ||T1||/||T2|| : 13.7947 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 | | 0.698897 | | 7 3 | 1 1 | 16 | | 0.698897 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016421 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4536 % Double Excitation Contribution (+/-): 0.0820 % / 0.4644 % ||T1||/||T2|| : 13.4915 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 | | -0.701370 | | 7 3 | 1 1 | 16 | | 0.701370 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014984 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014984 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016681 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014784 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101563 2.763677 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101562 2.763641 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 -109.060156603765890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4778 % Double Excitation Contribution (+/-): 0.1301 % / 0.3920 % ||T1||/||T2|| : 13.8024 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 | | 0.698881 | | 7 3 | 1 1 | 16 | | 0.698881 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016398 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014452 ******************************************************************************* -------------------------- 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= 0.674990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2173415511 5.9141644524 2 0.4905417351 13.3483196260 3 0.6083186248 16.5531918209 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.944376999190567 @@ 6 2 -108.671176815167328 @@ 6 3 -108.553399925534904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6471 % Double Excitation Contribution : 6.3529 % ||T1||/||T2|| : 3.8394 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 | | 0.963230 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080406 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.149852 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.087991 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193543 Printed all double excitations greater than 0.050410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1053 % Double Excitation Contribution : 5.8947 % ||T1||/||T2|| : 3.9956 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 | | 0.951469 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.141554 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.053035 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194016 Printed all double excitations greater than 0.048558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3367 % Double Excitation Contribution : 66.6633 % ||T1||/||T2|| : 0.7072 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 | | -0.177158 | | 6 1 | 1 1 | 1 | | 0.527442 | | 6 1 | 1 2 | 4 | | -0.120887 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.607951 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.224733 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.448436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.115476 Printed all double excitations greater than 0.163295 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= 0.608319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218416 5.943392 2 0.492013 13.388343 3 0.611198 16.631536 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= 0.611198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218371 5.942181 2 0.491953 13.386735 3 0.611076 16.628229 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= 0.611076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218373 5.942231 2 0.491956 13.386803 3 0.611082 16.628378 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.550636877257517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6517 % Double Excitation Contribution : 6.3483 % ||T1||/||T2|| : 3.8409 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 | | 0.963237 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080109 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.149964 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088071 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.063996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193548 Printed all double excitations greater than 0.050392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1855 % Double Excitation Contribution : 5.8145 % ||T1||/||T2|| : 4.0247 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 | | 0.951864 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.139479 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.052502 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194098 Printed all double excitations greater than 0.048227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7267 % Double Excitation Contribution : 66.2733 % ||T1||/||T2|| : 0.7134 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 | | -0.174523 | | 6 1 | 1 1 | 1 | | 0.531631 | | 6 1 | 1 2 | 4 | | -0.122410 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.605715 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.222690 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.447907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.116149 Printed all double excitations greater than 0.162817 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= 0.491956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220076 5.988584 2 0.494291 13.450353 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= 0.494291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220047 5.987774 2 0.494250 13.449216 Converged root to diff. 0.000042 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.667468933417894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6653 % Double Excitation Contribution : 6.3347 % ||T1||/||T2|| : 3.8453 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 | | 0.963278 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.079589 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.150052 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088121 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.063894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193562 Printed all double excitations greater than 0.050338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3142 % Double Excitation Contribution : 5.6858 % ||T1||/||T2|| : 4.0728 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 | | 0.952512 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.136123 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.051666 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194231 Printed all double excitations greater than 0.047690 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223191 6.073329 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223161 6.072517 Converged root to diff. 0.000030 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.938557652707189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7091 % Double Excitation Contribution : 6.2909 % ||T1||/||T2|| : 3.8595 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 | | 0.963448 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078594 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.149874 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.087968 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.063604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193607 Printed all double excitations greater than 0.050163 ******************************************************************************* -------------------------- 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= 0.667402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1727534141 4.7008595256 2 0.4421361618 12.0311369723 3 0.5806444862 15.8001402043 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.988965136177711 @@ 6 2 -108.719582388495922 @@ 6 3 -108.581074064077740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7080 % Double Excitation Contribution (+/-): 0.2218 % / 1.0702 % ||T1||/||T2|| : 8.7407 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 | | 0.987745 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025949 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028842 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023717 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053497 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023323 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8773 % Double Excitation Contribution (+/-): 0.0986 % / 1.0242 % ||T1||/||T2|| : 9.3844 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 | | 0.973563 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022462 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.048792 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.024629 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.035485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0618 % Double Excitation Contribution (+/-): 13.8832 % / 72.0549 % ||T1||/||T2|| : 0.4045 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 | | -0.093653 | | 6 1 | 1 1 | 1 | | 0.349781 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.559925 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.359478 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.599064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.074998 Printed all double excitations greater than 0.185406 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= 0.580644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174104 4.737602 2 0.443721 12.074270 3 0.584793 15.913014 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= 0.584793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174048 4.736085 2 0.443654 12.072444 3 0.584609 15.908020 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= 0.584609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174050 4.736153 2 0.443657 12.072525 3 0.584617 15.908240 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.577101483637435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7092 % Double Excitation Contribution (+/-): 0.2205 % / 1.0703 % ||T1||/||T2|| : 8.7447 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 | | 0.987699 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025814 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.029201 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023777 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053530 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023331 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8909 % Double Excitation Contribution (+/-): 0.0986 % / 1.0105 % ||T1||/||T2|| : 9.4428 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 | | 0.973477 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022331 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.047982 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.024396 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.035230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8601 % Double Excitation Contribution (+/-): 13.5346 % / 71.6053 % ||T1||/||T2|| : 0.4178 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 | | -0.093842 | | 6 1 | 1 1 | 1 | | 0.361675 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.554651 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.354923 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.601025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.077098 Printed all double excitations greater than 0.184543 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= 0.443657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175927 4.787227 2 0.445906 12.133728 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= 0.445906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175902 4.786543 2 0.445876 12.132899 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.715842688582569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7118 % Double Excitation Contribution (+/-): 0.2188 % / 1.0694 % ||T1||/||T2|| : 8.7538 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 | | 0.987639 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025580 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.029677 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023844 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053515 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023388 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.024757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9120 % Double Excitation Contribution (+/-): 0.0986 % / 0.9894 % ||T1||/||T2|| : 9.5349 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 | | 0.973372 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022147 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.046759 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.024053 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.034654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020861 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178741 4.863796 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178718 4.863169 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.983000368185614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7197 % Double Excitation Contribution (+/-): 0.2155 % / 1.0647 % ||T1||/||T2|| : 8.7811 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 | | 0.987561 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025241 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.030237 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023905 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053361 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023350 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.024088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022630 ******************************************************************************* -------------------------- 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= 0.674990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2173415511 5.9141644524 2 0.4905417351 13.3483196260 3 0.6083186248 16.5531918209 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.944376999190567 @@ 7 2 -108.671176815167328 @@ 7 3 -108.553399925534904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6471 % Double Excitation Contribution : 6.3529 % ||T1||/||T2|| : 3.8394 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 | | 0.963230 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080406 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.087991 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.149852 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193543 Printed all double excitations greater than 0.050410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1053 % Double Excitation Contribution : 5.8947 % ||T1||/||T2|| : 3.9956 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 | | 0.951469 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.141554 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.053035 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.066590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194016 Printed all double excitations greater than 0.048558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3367 % Double Excitation Contribution : 66.6633 % ||T1||/||T2|| : 0.7072 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 | | -0.177158 | | 7 1 | 1 1 | 1 | | 0.527442 | | 7 1 | 1 2 | 4 | | -0.120887 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.224733 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.607951 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.448436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.115476 Printed all double excitations greater than 0.163295 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= 0.608319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218416 5.943392 2 0.492013 13.388343 3 0.611198 16.631536 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= 0.611198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218371 5.942181 2 0.491953 13.386735 3 0.611076 16.628229 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= 0.611076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218373 5.942231 2 0.491956 13.386803 3 0.611082 16.628378 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.550636877257517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6517 % Double Excitation Contribution : 6.3483 % ||T1||/||T2|| : 3.8409 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 | | 0.963237 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080109 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088071 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.149964 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.063996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193548 Printed all double excitations greater than 0.050392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1855 % Double Excitation Contribution : 5.8145 % ||T1||/||T2|| : 4.0247 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 | | 0.951864 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.139479 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.052502 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.066532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194098 Printed all double excitations greater than 0.048227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7267 % Double Excitation Contribution : 66.2733 % ||T1||/||T2|| : 0.7134 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 | | -0.174523 | | 7 1 | 1 1 | 1 | | 0.531631 | | 7 1 | 1 2 | 4 | | -0.122410 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.222690 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.605715 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.447907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.116149 Printed all double excitations greater than 0.162817 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= 0.491956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220076 5.988584 2 0.494291 13.450353 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= 0.494291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220047 5.987774 2 0.494250 13.449216 Converged root to diff. 0.000042 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.667468933417894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6653 % Double Excitation Contribution : 6.3347 % ||T1||/||T2|| : 3.8453 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 | | 0.963278 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.079589 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088121 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.150052 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.063894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193562 Printed all double excitations greater than 0.050338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3142 % Double Excitation Contribution : 5.6858 % ||T1||/||T2|| : 4.0728 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 | | 0.952512 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.136123 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.051666 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.066225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194231 Printed all double excitations greater than 0.047690 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223191 6.073329 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223161 6.072517 Converged root to diff. 0.000030 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.938557652707189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7091 % Double Excitation Contribution : 6.2909 % ||T1||/||T2|| : 3.8595 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 | | 0.963448 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078594 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.087968 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.149874 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.063604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193607 Printed all double excitations greater than 0.050163 ******************************************************************************* -------------------------- 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= 0.667402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1727534141 4.7008595256 2 0.4421361618 12.0311369723 3 0.5806444862 15.8001402043 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.988965136177711 @@ 7 2 -108.719582388495922 @@ 7 3 -108.581074064077740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7080 % Double Excitation Contribution (+/-): 0.2218 % / 1.0702 % ||T1||/||T2|| : 8.7407 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 | | 0.987745 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025949 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023323 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053497 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023717 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028842 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8773 % Double Excitation Contribution (+/-): 0.0986 % / 1.0242 % ||T1||/||T2|| : 9.3844 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 | | 0.973563 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022462 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.048792 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.024629 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.035485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0618 % Double Excitation Contribution (+/-): 13.8832 % / 72.0549 % ||T1||/||T2|| : 0.4045 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 | | -0.093653 | | 7 1 | 1 1 | 1 | | 0.349781 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.359478 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.559925 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.599064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.074998 Printed all double excitations greater than 0.185406 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= 0.580644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174104 4.737602 2 0.443721 12.074270 3 0.584793 15.913014 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= 0.584793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174048 4.736085 2 0.443654 12.072444 3 0.584609 15.908020 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= 0.584609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174050 4.736153 2 0.443657 12.072525 3 0.584617 15.908240 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.577101483637435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7092 % Double Excitation Contribution (+/-): 0.2205 % / 1.0703 % ||T1||/||T2|| : 8.7447 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 | | 0.987699 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025814 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023331 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053530 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023777 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.029201 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8909 % Double Excitation Contribution (+/-): 0.0986 % / 1.0105 % ||T1||/||T2|| : 9.4428 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 | | 0.973477 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022331 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.047982 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.024396 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.035230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8601 % Double Excitation Contribution (+/-): 13.5346 % / 71.6053 % ||T1||/||T2|| : 0.4178 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 | | -0.093842 | | 7 1 | 1 1 | 1 | | 0.361675 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.354923 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.554651 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.601025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.077098 Printed all double excitations greater than 0.184543 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= 0.443657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175927 4.787227 2 0.445906 12.133728 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= 0.445906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175902 4.786543 2 0.445876 12.132899 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.715842688582569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7118 % Double Excitation Contribution (+/-): 0.2188 % / 1.0694 % ||T1||/||T2|| : 8.7538 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 | | 0.987639 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025580 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023388 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053515 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023844 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.029677 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9120 % Double Excitation Contribution (+/-): 0.0986 % / 0.9894 % ||T1||/||T2|| : 9.5349 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 | | 0.973372 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022147 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.046759 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.024053 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.034654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020861 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178741 4.863796 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178718 4.863169 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.983000368185614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7197 % Double Excitation Contribution (+/-): 0.2155 % / 1.0647 % ||T1||/||T2|| : 8.7811 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 | | 0.987561 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025241 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023350 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053361 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023905 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.030237 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022630 ******************************************************************************* -------------------------- 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= 0.970722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1759064380 4.7866576689 2 0.1958447101 5.3292056519 3 0.8013921523 21.8069897602 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.985812112330734 @@ 8 2 -108.965873840216119 @@ 8 3 -108.360326397969487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1034 % Double Excitation Contribution : 1.8966 % ||T1||/||T2|| : 7.1921 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 | | -0.698137 | | 7 2 | 1 1 | 3 | | 0.698138 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010766 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010766 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006466 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006466 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.009129 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007587 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.009129 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007587 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014628 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.005689 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014628 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.005689 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012278 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005851 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020590 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.008201 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.020514 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.012380 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014521 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016582 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015992 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016582 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012278 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005851 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009661 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.020514 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.012380 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020590 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009661 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.008201 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014521 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015992 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007549 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013608 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022400 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009913 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022400 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008130 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005848 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006242 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005796 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006015 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009913 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008529 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005542 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.005609 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006755 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007323 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012173 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012173 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024325 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024325 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006755 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007474 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007323 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007586 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007550 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013608 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009913 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009913 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022400 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005796 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022400 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008130 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005848 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006242 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006015 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008529 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005542 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.005609 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006755 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007323 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012173 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012173 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024325 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006755 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007323 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024325 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007474 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007586 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.014688 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020464 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005851 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014521 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007791 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012733 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008518 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007084 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007319 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012278 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.005944 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.009911 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.006019 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008576 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019874 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.005731 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006379 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006815 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.007549 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012278 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005851 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014521 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.006019 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.005731 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.005943 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008576 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.009911 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.014688 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007791 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012733 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007084 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007319 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006379 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.007549 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020464 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019874 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006815 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198094 Printed all double excitations greater than 0.005509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4360 % Double Excitation Contribution : 3.5640 % ||T1||/||T2|| : 5.2018 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 | | 0.692601 | | 7 2 | 1 1 | 3 | | 0.692601 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.059160 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.068913 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.059160 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.068913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196404 Printed all double excitations greater than 0.037757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9165 % Double Excitation Contribution : 99.0835 % ||T1||/||T2|| : 0.0962 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 | | 0.055259 | | 7 2 | 1 1 | 3 | | 0.055245 | | 8 1 | 1 2 | 2 | | 0.053012 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.685470 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.685992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.019147 Printed all double excitations greater than 0.199081 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= 0.801392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185228 5.040313 2 0.204681 5.569649 3 0.821698 22.359547 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= 0.821698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184280 5.014510 2 0.203772 5.544907 3 0.819561 22.301398 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= 0.819561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184381 5.017257 2 0.203868 5.547540 3 0.819790 22.307618 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= 0.819790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184370 5.016975 2 0.203858 5.547269 3 0.819766 22.306954 Converged root to diff. 0.000024 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.341953039976161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0410 % Double Excitation Contribution : 1.9590 % ||T1||/||T2|| : 7.0743 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 | | -0.697788 | | 7 2 | 1 1 | 3 | | 0.697788 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010897 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010897 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006470 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006470 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.009486 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007770 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.009486 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007770 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014710 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.005736 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014710 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.005736 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012290 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005863 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022685 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.009190 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022278 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.013269 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014527 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016665 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016028 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016665 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012290 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005863 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009714 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022278 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.013269 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022685 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009714 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.009190 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014527 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016028 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007562 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013638 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022431 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009958 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022431 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008138 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005789 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006237 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005810 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006038 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009958 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008540 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005714 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006767 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007294 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012284 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012284 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024355 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024355 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006767 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007503 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007294 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007607 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007562 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013638 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009958 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009958 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022431 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005810 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022431 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008138 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005789 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006237 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006038 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008540 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005714 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006767 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007294 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012284 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012284 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024355 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006767 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007294 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024355 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007503 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007607 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.013752 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020507 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005863 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014527 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007795 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012721 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008528 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007118 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007315 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012290 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007784 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.010794 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008191 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008589 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019870 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.006715 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006360 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006794 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.007568 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012290 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005863 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014527 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008191 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.006715 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007784 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008589 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.010794 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.013752 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007795 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012721 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007118 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007315 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006360 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.007568 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020507 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019870 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006794 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198031 Printed all double excitations greater than 0.005599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3988 % Double Excitation Contribution : 3.6012 % ||T1||/||T2|| : 5.1738 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 | | 0.692344 | | 7 2 | 1 1 | 3 | | 0.692344 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.058081 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.068314 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.058082 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.068314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196366 Printed all double excitations greater than 0.037954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8330 % Double Excitation Contribution : 99.1670 % ||T1||/||T2|| : 0.0916 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 | | 0.050709 | | 7 2 | 1 1 | 3 | | 0.050691 | | 8 1 | 1 2 | 2 | | 0.054270 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.683215 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.683912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.018253 Printed all double excitations greater than 0.199165 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= 0.203858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202812 5.518792 2 0.221914 6.038583 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= 0.221914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202464 5.509335 2 0.221566 6.029109 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= 0.221566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202471 5.509514 2 0.221572 6.029288 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.940146294920481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9023 % Double Excitation Contribution : 2.0977 % ||T1||/||T2|| : 6.8316 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 | | -0.696979 | | 7 2 | 1 1 | 3 | | 0.696979 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011252 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011252 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006501 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006501 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.010277 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.008157 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.010277 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.008157 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014910 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.005860 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014910 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.005860 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012284 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005879 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.026711 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.011017 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.025638 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.014906 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014504 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016783 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016041 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016783 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012284 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005879 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009868 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.025638 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.014906 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.026711 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009868 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.011017 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014504 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016041 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007578 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013682 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022457 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010043 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022457 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008095 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006205 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005836 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006077 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010043 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008558 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006122 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006789 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007223 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012497 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012497 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024373 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024373 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006789 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007562 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007223 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007652 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007578 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013682 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010043 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010043 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022457 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005836 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022457 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008095 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006205 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006077 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008558 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006122 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006789 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007223 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012497 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012497 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024373 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006789 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007223 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024373 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007562 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007652 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.011590 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020487 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005879 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014504 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007784 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012651 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008508 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007194 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007289 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012284 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.011548 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.012488 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.012621 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008612 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019745 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.008599 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006311 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006741 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.007605 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012284 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005879 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014504 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.012621 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.008599 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.011548 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008612 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.012488 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.011590 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007784 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012651 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007194 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007289 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006311 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.007605 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020487 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019745 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006741 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197891 Printed all double excitations greater than 0.005793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3348 % Double Excitation Contribution : 3.6652 % ||T1||/||T2|| : 5.1268 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 | | 0.691802 | | 7 2 | 1 1 | 3 | | 0.691802 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.055243 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.066458 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.055243 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.066458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196301 Printed all double excitations greater than 0.038289 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202834 5.519388 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202827 5.519206 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.958891472076317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8992 % Double Excitation Contribution : 2.1008 % ||T1||/||T2|| : 6.8264 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 | | -0.696965 | | 7 2 | 1 1 | 3 | | 0.696965 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011262 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011262 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006505 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006505 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.010299 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.008174 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.010299 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.008174 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014920 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.005868 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014920 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.005868 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012284 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005879 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.026777 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.011060 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.025696 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.014946 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014505 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016784 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016042 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016784 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012284 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005879 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009877 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.025696 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.014946 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.026777 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009877 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.011060 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014505 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016042 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007580 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013684 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022459 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010046 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022459 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008095 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006204 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005838 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006079 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010046 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008561 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006126 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006790 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007224 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012498 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012498 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024377 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024377 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006790 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007563 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007224 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007656 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007580 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013684 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010046 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010046 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022459 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005838 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022459 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008095 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006204 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006079 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008561 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006126 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006790 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007224 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012498 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012498 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024377 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006790 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007224 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024377 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007563 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007656 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.011566 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020480 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005879 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014505 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007785 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012650 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008508 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007196 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007290 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012284 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.011610 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.012524 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.012691 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008615 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019738 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.008638 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006312 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006742 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.007607 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012284 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005879 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014505 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.012691 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.008638 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.011610 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008615 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.012524 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.011566 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007785 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012650 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007196 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007290 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006312 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.007607 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020480 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019738 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006742 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.005798 ******************************************************************************* -------------------------- 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= 0.740062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1471552822 4.0042989235 2 0.1767777589 4.8103675171 3 0.6460251012 17.5792372374 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.014563268072962 @@ 8 2 -108.984940791415596 @@ 8 3 -108.515693449135725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4594 % Double Excitation Contribution (+/-): 0.0849 % / 0.4557 % ||T1||/||T2|| : 13.5635 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 | | 0.701632 | | 7 2 | 1 1 | 3 | | 0.701632 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016936 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9534 % Double Excitation Contribution (+/-): 0.1041 % / 0.9425 % ||T1||/||T2|| : 9.7235 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 | | -0.700762 | | 7 2 | 1 1 | 3 | | 0.700763 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.030103 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.034603 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.030103 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.034602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0755 % Double Excitation Contribution (+/-): 0.3775 % / 98.5469 % ||T1||/||T2|| : 0.1043 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 | | 0.038552 | | 8 1 | 1 2 | 2 | | -0.094960 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692727 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.020741 Printed all double excitations greater than 0.198922 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= 0.646025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149607 4.071012 2 0.179510 4.884711 3 0.649716 17.679669 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= 0.649716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149520 4.068648 2 0.179409 4.881979 3 0.649574 17.675797 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= 0.649574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149523 4.068739 2 0.179413 4.882078 3 0.649579 17.675941 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.512139637240026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4579 % Double Excitation Contribution (+/-): 0.0843 % / 0.4579 % ||T1||/||T2|| : 13.5444 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 | | 0.701577 | | 7 2 | 1 1 | 3 | | 0.701577 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016886 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9583 % Double Excitation Contribution (+/-): 0.1035 % / 0.9382 % ||T1||/||T2|| : 9.7466 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 | | -0.700734 | | 7 2 | 1 1 | 3 | | 0.700734 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.029725 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.034397 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.029725 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.034397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0855 % Double Excitation Contribution (+/-): 0.3765 % / 98.5380 % ||T1||/||T2|| : 0.1048 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 | | 0.038831 | | 8 1 | 1 2 | 2 | | -0.095377 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692629 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.020837 Printed all double excitations greater than 0.198912 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= 0.179413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157841 4.295069 2 0.188887 5.139882 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= 0.188887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157720 4.291768 2 0.188746 5.136029 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= 0.188746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157721 4.291817 2 0.188748 5.136084 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.972970941920607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4537 % Double Excitation Contribution (+/-): 0.0821 % / 0.4642 % ||T1||/||T2|| : 13.4929 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 | | 0.701378 | | 7 2 | 1 1 | 3 | | 0.701378 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016688 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9789 % Double Excitation Contribution (+/-): 0.1011 % / 0.9200 % ||T1||/||T2|| : 9.8456 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 | | -0.700631 | | 7 2 | 1 1 | 3 | | 0.700631 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.028311 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.033570 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.028311 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.033570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020210 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158120 4.302661 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158115 4.302526 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.003603613142701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4536 % Double Excitation Contribution (+/-): 0.0820 % / 0.4644 % ||T1||/||T2|| : 13.4915 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 | | 0.701372 | | 7 2 | 1 1 | 3 | | 0.701372 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016684 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014784 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.7384464536 Total MP2 energy: -109.1804171252 Total CC2 energy: -109.2023197074 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7383387 | 20.09122 | 162046.603 | 88.81 | | ^1Ag | 2 | 0.9192430 | 25.01387 | 201750.515 | 54.63 | | ^1Ag | 3 | 0.9471225 | 25.77251 | 207869.365 | 63.46 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6815651 | 18.54633 | 149586.252 | 96.66 | | ^3Ag | 2 | 0.9215448 | 25.07651 | 202255.712 | 92.13 | | ^3Ag | 3 | 0.9496392 | 25.84100 | 208421.715 | 82.60 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4794873 | 13.04751 | 105235.297 | 85.06 | | ^1B3u | 2 | 0.9765612 | 26.57358 | 214330.403 | 83.52 | | ^1B3u | 3 | 1.0360333 | 28.19190 | 227383.022 | 93.62 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3944731 | 10.73416 | 86576.842 | 96.92 | | ^3B3u | 2 | 0.9511570 | 25.88230 | 208754.823 | 92.32 | | ^3B3u | 3 | 1.0066292 | 27.39177 | 220929.571 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4794882 | 13.04754 | 105235.500 | 85.06 | | ^1B2u | 2 | 0.9765612 | 26.57358 | 214330.408 | 83.52 | | ^1B2u | 3 | 1.0360336 | 28.19191 | 227383.085 | 93.62 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3944733 | 10.73417 | 86576.886 | 96.92 | | ^3B2u | 2 | 0.9511571 | 25.88230 | 208754.842 | 92.32 | | ^3B2u | 3 | 1.0066309 | 27.39182 | 220929.936 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9471223 | 25.77251 | 207869.319 | 48.15 | | ^1B1g | 2 | 0.9552599 | 25.99394 | 209655.318 | 48.74 | | ^1B1g | 3 | 1.0702001 | 29.12162 | 234881.761 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9496389 | 25.84099 | 208421.654 | 82.60 | | ^3B1g | 2 | 0.9541599 | 25.96401 | 209413.884 | 78.70 | | ^3B1g | 3 | 1.0701998 | 29.12162 | 234881.703 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2827351 | 7.69361 | 62053.186 | 97.66 | | ^1B1u | 2 | 0.4149109 | 11.29030 | 91062.426 | 97.01 | | ^1B1u | 3 | 0.6448592 | 17.54751 | 141530.225 | 94.11 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1635564 | 4.45059 | 35896.471 | 99.49 | | ^3B1u | 2 | 0.2115101 | 5.75548 | 46421.093 | 99.47 | | ^3B1u | 3 | 0.4748535 | 12.92142 | 104218.286 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2478595 | 6.74460 | 54398.872 | 94.55 | | ^1B2g | 2 | 0.5598412 | 15.23406 | 122870.949 | 97.78 | | ^1B2g | 3 | 0.8051830 | 21.91014 | 176717.243 | 84.05 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2077026 | 5.65188 | 45585.456 | 98.54 | | ^3B2g | 2 | 0.5062017 | 13.77445 | 111098.424 | 99.41 | | ^3B2g | 3 | 0.7789196 | 21.19548 | 170953.097 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2478595 | 6.74460 | 54398.872 | 94.55 | | ^1B3g | 2 | 0.5598412 | 15.23406 | 122870.949 | 97.78 | | ^1B3g | 3 | 0.8051830 | 21.91014 | 176717.243 | 84.05 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2077026 | 5.65188 | 45585.456 | 98.54 | | ^3B3g | 2 | 0.5062017 | 13.77445 | 111098.424 | 99.41 | | ^3B3g | 3 | 0.7789196 | 21.19548 | 170953.097 | 97.40 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2550573 | 6.94046 | 55978.601 | 98.17 | | ^1Au | 2 | 0.2827348 | 7.69361 | 62053.120 | 97.66 | | ^1Au | 3 | 1.1386999 | 30.98560 | 249915.739 | 90.90 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2115034 | 5.75530 | 46419.640 | 99.46 | | ^3Au | 2 | 0.2501482 | 6.80688 | 54901.173 | 99.28 | | ^3Au | 3 | 1.1305230 | 30.76309 | 248121.105 | 97.69 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.4639810503 2 ^1Ag -108.2830767173 3 ^1Ag -108.2551971848 1 ^3Ag -108.5207545887 2 ^3Ag -108.2807748685 3 ^3Ag -108.2526804909 1 ^1B3u -108.7228324099 2 ^1B3u -108.2257585265 3 ^1B3u -108.1662864187 1 ^3B3u -108.8078465854 2 ^3B3u -108.2511627414 3 ^3B3u -108.1956905064 1 ^1B2u -108.7228314831 2 ^1B2u -108.2257585061 3 ^1B2u -108.1662861310 1 ^3B2u -108.8078463872 2 ^3B2u -108.2511626512 3 ^3B2u -108.1956888413 1 ^1B1g -108.2551973922 2 ^1B1g -108.2470597814 3 ^1B1g -108.1321196491 1 ^3B1g -108.2526807689 2 ^3B1g -108.2481598351 3 ^3B1g -108.1321199160 1 ^1B1u -108.9195845841 2 ^1B1u -108.7874087602 3 ^1B1u -108.5574605466 1 ^3B1u -109.0387633491 2 ^3B1u -108.9908096451 3 ^3B1u -108.7274662536 1 ^1B2g -108.9544602088 2 ^1B2g -108.6424784667 3 ^1B2g -108.3971366946 1 ^3B2g -108.9946170874 2 ^3B2g -108.6961180382 3 ^3B2g -108.4234000790 1 ^1B3g -108.9544602088 2 ^1B3g -108.6424784667 3 ^1B3g -108.3971366946 1 ^3B3g -108.9946170874 2 ^3B3g -108.6961180382 3 ^3B3g -108.4234000790 1 ^1Au -108.9472624332 2 ^1Au -108.9195848857 3 ^1Au -108.0636198071 1 ^3Au -108.9908162651 2 ^3Au -108.9521715535 3 ^3Au -108.0717967572 Total SCF energy: -108.7384464536 Total RSTAR energy: -109.2023197074 Total CCSD energy: -109.1323946807 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3695276 | 10.05536 | 81101.934 | 0.55 | | ^1Ag | 2 | 0.4361940 | 11.86944 | 95733.512 | 0.00 | | ^1Ag | 3 | 0.5139587 | 13.98553 | 112800.897 | 0.10 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3682812 | 10.02144 | 80828.389 | 0.11 | | ^3Ag | 2 | 0.5637956 | 15.34166 | 123738.834 | 5.24 | | ^3Ag | 3 | 0.5690839 | 15.48556 | 124899.489 | 5.76 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4179074 | 11.37184 | 91720.075 | 44.89 | | ^1B3u | 2 | 0.5410422 | 14.72251 | 118745.031 | 37.73 | | ^1B3u | 3 | 0.5727156 | 15.58439 | 125696.554 | 18.62 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3794600 | 10.32563 | 83281.848 | 94.57 | | ^3B3u | 2 | 0.4287923 | 11.66803 | 94109.040 | 1.63 | | ^3B3u | 3 | 0.4776697 | 12.99805 | 104836.380 | 0.20 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4179074 | 11.37184 | 91720.076 | 44.89 | | ^1B2u | 2 | 0.5410422 | 14.72251 | 118745.034 | 37.73 | | ^1B2u | 3 | 0.5727156 | 15.58439 | 125696.552 | 18.62 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3794600 | 10.32563 | 83281.850 | 94.57 | | ^3B2u | 2 | 0.4287924 | 11.66804 | 94109.059 | 1.63 | | ^3B2u | 3 | 0.4916074 | 13.37732 | 107895.360 | 20.12 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4361939 | 11.86944 | 95733.503 | 0.00 | | ^1B1g | 2 | 0.5139588 | 13.98553 | 112800.915 | 0.05 | | ^1B1g | 3 | 0.5252482 | 14.29273 | 115278.659 | 2.15 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3682812 | 10.02144 | 80828.384 | 0.11 | | ^3B1g | 2 | 0.4279216 | 11.64434 | 93917.931 | 0.40 | | ^3B1g | 3 | 0.5397981 | 14.68865 | 118471.998 | 4.25 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2389370 | 6.50181 | 52440.599 | 96.10 | | ^1B1u | 2 | 0.3985762 | 10.84581 | 87477.360 | 96.31 | | ^1B1u | 3 | 0.6803384 | 18.51295 | 149317.019 | 92.32 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0991564 | 2.69818 | 21762.307 | 99.50 | | ^3B1u | 2 | 0.1645748 | 4.47831 | 36120.004 | 99.43 | | ^3B1u | 3 | 0.4507614 | 12.26584 | 98930.697 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2305807 | 6.27442 | 50606.618 | 94.36 | | ^1B2g | 2 | 0.5129010 | 13.95675 | 112568.753 | 95.66 | | ^1B2g | 3 | 0.6749903 | 18.36742 | 148143.254 | 47.27 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1841247 | 5.01029 | 40410.710 | 98.82 | | ^3B2g | 2 | 0.4590216 | 12.49061 | 100743.598 | 99.09 | | ^3B2g | 3 | 0.6674022 | 18.16094 | 146477.847 | 50.48 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2305807 | 6.27442 | 50606.618 | 94.36 | | ^1B3g | 2 | 0.5129010 | 13.95675 | 112568.753 | 95.66 | | ^1B3g | 3 | 0.6749903 | 18.36742 | 148143.254 | 47.27 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1841247 | 5.01029 | 40410.710 | 98.82 | | ^3B3g | 2 | 0.4590216 | 12.49061 | 100743.598 | 99.09 | | ^3B3g | 3 | 0.6674022 | 18.16094 | 146477.847 | 50.48 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2178156 | 5.92706 | 47805.000 | 97.52 | | ^1Au | 2 | 0.2389370 | 6.50181 | 52440.615 | 96.10 | | ^1Au | 3 | 0.9707224 | 26.41470 | 213048.932 | 0.58 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1645745 | 4.47830 | 36119.930 | 99.43 | | ^3Au | 2 | 0.2016529 | 5.48725 | 44257.693 | 99.03 | | ^3Au | 3 | 0.7400618 | 20.13811 | 162424.800 | 1.44 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7628670754 2 ^1Ag -108.6962007008 3 ^1Ag -108.6184359706 1 ^3Ag -108.7641134413 2 ^3Ag -108.5685990659 3 ^3Ag -108.5633107308 1 ^1B3u -108.7144872637 2 ^1B3u -108.5913525047 3 ^1B3u -108.5596790331 1 ^3B3u -108.7529346571 2 ^3B3u -108.7036023393 3 ^3B3u -108.6547249832 1 ^1B2u -108.7144872626 2 ^1B2u -108.5913524895 3 ^1B2u -108.5596790425 1 ^3B2u -108.7529346502 2 ^3B2u -108.7036022520 3 ^3B2u -108.6407872454 1 ^1B1g -108.6962007436 2 ^1B1g -108.6184358923 3 ^1B1g -108.6071464570 1 ^3B1g -108.7641134627 2 ^3B1g -108.7044730991 3 ^3B1g -108.5925965367 1 ^1B1u -108.8934577289 2 ^1B1u -108.7338184988 3 ^1B1u -108.4520562770 1 ^3B1u -109.0332383143 2 ^3B1u -108.9678198326 3 ^3B1u -108.6816332556 1 ^1B2g -108.9018139596 2 ^1B2g -108.6194936974 3 ^1B2g -108.4574043444 1 ^3B2g -108.9482699370 2 ^3B2g -108.6733730705 3 ^3B2g -108.4649924980 1 ^1B3g -108.9018139596 2 ^1B3g -108.6194936974 3 ^1B3g -108.4574043444 1 ^3B3g -108.9482699370 2 ^3B3g -108.6733730705 3 ^3B3g -108.4649924980 1 ^1Au -108.9145790710 2 ^1Au -108.8934576555 3 ^1Au -108.1616723105 1 ^3Au -108.9678201673 2 ^3Au -108.9307417906 3 ^3Au -108.3923328336 Total SCF energy: -108.7384464536 Total RSTAR energy: -109.1323946807 Total CC3 energy: -109.1617185503 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3135497 | 8.53212 | 68816.203 | 0.41 | | ^1Ag | 2 | 0.3875911 | 10.54689 | 85066.407 | 0.00 | | ^1Ag | 3 | 0.4480083 | 12.19093 | 98326.459 | 0.07 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3159026 | 8.59615 | 69332.596 | 0.11 | | ^3Ag | 2 | 0.4929122 | 13.41282 | 108181.730 | 2.40 | | ^3Ag | 3 | 0.4935051 | 13.42896 | 108311.845 | 2.58 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3635759 | 9.89340 | 79795.692 | 21.61 | | ^1B3u | 2 | 0.4367979 | 11.88588 | 95866.064 | 0.03 | | ^1B3u | 3 | 0.4787752 | 13.02814 | 105079.002 | 10.63 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3494903 | 9.51011 | 76704.254 | 23.02 | | ^3B3u | 2 | 0.3614290 | 9.83498 | 79324.501 | 63.43 | | ^3B3u | 3 | 0.4027781 | 10.96015 | 88399.570 | 0.15 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3635759 | 9.89340 | 79795.692 | 21.61 | | ^1B2u | 2 | 0.4367979 | 11.88588 | 95866.064 | 0.03 | | ^1B2u | 3 | 0.4787752 | 13.02813 | 105079.001 | 10.63 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3494923 | 9.51017 | 76704.696 | 22.96 | | ^3B2u | 2 | 0.3614366 | 9.83519 | 79326.158 | 63.46 | | ^3B2u | 3 | 0.4218024 | 11.47783 | 92574.934 | 69.57 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3875901 | 10.54686 | 85066.195 | 0.00 | | ^1B1g | 2 | 0.4480098 | 12.19097 | 98326.783 | 0.04 | | ^1B1g | 3 | 0.4666530 | 12.69827 | 102418.488 | 0.95 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3159043 | 8.59619 | 69332.975 | 0.11 | | ^3B1g | 2 | 0.3676360 | 10.00388 | 80686.773 | 0.30 | | ^3B1g | 3 | 0.4618012 | 12.56625 | 101353.648 | 0.59 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2215700 | 6.02923 | 48628.989 | 96.33 | | ^1B1u | 2 | 0.3389602 | 9.22358 | 74393.171 | 96.74 | | ^1B1u | 3 | 0.6175061 | 16.80320 | 135526.925 | 91.03 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1015619 | 2.76364 | 22290.271 | 99.48 | | ^3B1u | 2 | 0.1581166 | 4.30257 | 34702.583 | 99.45 | | ^3B1u | 3 | 0.4438771 | 12.07851 | 97419.772 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2231609 | 6.07252 | 48978.155 | 93.71 | | ^1B2g | 2 | 0.4942496 | 13.44922 | 108475.251 | 94.31 | | ^1B2g | 3 | 0.6110817 | 16.62838 | 134116.924 | 33.73 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1787182 | 4.86317 | 39224.107 | 98.72 | | ^3B2g | 2 | 0.4458759 | 12.13290 | 97858.439 | 98.91 | | ^3B2g | 3 | 0.5846171 | 15.90824 | 128308.614 | 14.86 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2231609 | 6.07252 | 48978.155 | 93.71 | | ^1B3g | 2 | 0.4942496 | 13.44922 | 108475.251 | 94.31 | | ^1B3g | 3 | 0.6110817 | 16.62838 | 134116.924 | 33.73 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1787182 | 4.86317 | 39224.107 | 98.72 | | ^3B3g | 2 | 0.4458759 | 12.13290 | 97858.439 | 98.91 | | ^3B3g | 3 | 0.5846171 | 15.90824 | 128308.614 | 14.86 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2028271 | 5.51921 | 44515.398 | 97.90 | | ^1Au | 2 | 0.2215723 | 6.02929 | 48629.489 | 96.33 | | ^1Au | 3 | 0.8197655 | 22.30695 | 179917.732 | 0.83 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1581149 | 4.30253 | 34702.217 | 99.45 | | ^3Au | 2 | 0.1887476 | 5.13608 | 41425.311 | 98.98 | | ^3Au | 3 | 0.6495789 | 17.67594 | 142566.091 | 1.09 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8481688548 2 ^1Ag -108.7741274791 3 ^1Ag -108.7137102343 1 ^3Ag -108.8458159956 2 ^3Ag -108.6688063154 3 ^3Ag -108.6682134679 1 ^1B3u -108.7981426235 2 ^1B3u -108.7249206193 3 ^1B3u -108.6829433826 1 ^3B3u -108.8122282519 2 ^3B3u -108.8002895267 3 ^3B3u -108.7589404675 1 ^1B2u -108.7981426235 2 ^1B2u -108.7249206193 3 ^1B2u -108.6829433877 1 ^3B2u -108.8122262353 2 ^3B2u -108.8002819767 3 ^3B2u -108.7399161131 1 ^1B1g -108.7741284441 2 ^1B1g -108.7137087585 3 ^1B1g -108.6950655795 1 ^3B1g -108.8458142702 2 ^3B1g -108.7940825593 3 ^3B1g -108.6999173455 1 ^1B1u -108.9401485693 2 ^1B1u -108.8227583204 3 ^1B1u -108.5442124389 1 ^3B1u -109.0601566038 2 ^3B1u -109.0036019452 3 ^3B1u -108.7178414044 1 ^1B2g -108.9385576527 2 ^1B2g -108.6674689334 3 ^1B2g -108.5506368773 1 ^3B2g -108.9830003682 2 ^3B2g -108.7158426886 3 ^3B2g -108.5771014836 1 ^1B3g -108.9385576527 2 ^1B3g -108.6674689334 3 ^1B3g -108.5506368773 1 ^3B3g -108.9830003682 2 ^3B3g -108.7158426886 3 ^3B3g -108.5771014836 1 ^1Au -108.9588914721 2 ^1Au -108.9401462949 3 ^1Au -108.3419530400 1 ^3Au -109.0036036131 2 ^3Au -108.9729709419 3 ^3Au -108.5121396372 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1445.467 284.037 Date and time (Linux) : Wed Oct 9 09:16:39 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 24 minutes 6 seconds Total wall time used in DALTON: 4 minutes 44 seconds Date and time (Linux) : Wed Oct 9 09:16:39 2019 Host name : nazare020.cluster