************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:14:41 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 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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 1.60000000 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 1.6000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000 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: 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 20.076852 0.000000 1.000000 0.000000 IC 20.076852 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 25172.22 MHz ( 0.839655 cm-1) @ Nuclear repulsion energy : 15.312500000000 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: 0.05 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 -15.668964 -1.148624 -0.545599 Huckel EHT eigenvalues for symmetry : 2 -0.569603 Huckel EHT eigenvalues for symmetry : 3 -0.569603 Huckel EHT eigenvalues for symmetry : 5 -15.669651 -0.879286 -0.365475 Huckel EHT eigenvalues for symmetry : 6 -0.447797 Huckel EHT eigenvalues for symmetry : 7 -0.447797 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:14:42 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 -108.445919244 1.26D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012698 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.523274422 1.62D-01 -7.74D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012636 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.525880705 5.24D-02 -2.61D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012901 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.526202524 8.66D-03 -3.22D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012467 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.526210842 1.90D-03 -8.32D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012523 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.526211280 2.73D-04 -4.38D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012504 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.526211288 2.25D-05 -7.83D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012505 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.526211288 1.53D-06 -5.74D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012505 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.526211288 2.02D-07 -2.42D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.526211288334 2.02D-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 -15.80799867 -1.16291370 -0.53515615 0.84291422 1.05038101 1.90248157 1.93625797 3.65384390 2 B3u -0.44421014 0.90367716 1.76018581 3 B2u -0.44421014 0.90367716 1.76018581 4 B1g 1.93625797 5 B1u -15.80749542 -0.92473317 0.16974398 0.85564932 1.26762144 2.04703635 2.95196864 4.00338088 6 B2g -0.03369299 0.99518578 2.35122027 7 B3g -0.03369299 0.99518578 2.35122027 8 Au 2.04703635 E(LUMO) : -0.03369299 au (symmetry 6) - E(HOMO) : -0.44421014 au (symmetry 3) ------------------------------------------ gap : 0.41051715 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.022 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.526211288334 @ Nuclear repulsion: 15.312500000000 @ Electronic energy: -123.838711288334 @ Final gradient norm: 0.000000201719 Date and time (Linux) : Wed Oct 9 09:14:42 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 0.7070 0.0034 0.0051 -0.3885 0.1293 0.0983 0.0000 2 N :s -0.0003 0.6846 0.1960 -1.6808 0.5150 0.5667 0.0000 3 N :s 0.0016 -0.0692 0.0633 2.1973 -0.5270 -0.4091 -0.0000 4 N :pz -0.0013 -0.1114 0.6509 -0.2888 -0.9755 -0.4433 -0.0000 5 N :pz 0.0009 0.0157 -0.0167 0.3881 1.1380 0.3931 0.0000 6 N :dxx -0.0004 -0.0035 0.0029 -0.1039 -0.0059 0.1615 -0.3509 7 N :dyy -0.0004 -0.0035 0.0029 -0.1039 -0.0059 0.1615 0.3509 8 N :dzz -0.0004 0.0107 -0.0214 -0.1416 0.1592 -0.3696 0.0000 Orbital 8 1 N :s 0.1940 2 N :s 2.0891 3 N :s -0.2330 4 N :pz 0.0494 5 N :pz -0.0636 6 N :dxx -0.5711 7 N :dyy -0.5711 8 N :dzz -0.4627 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6045 -1.0613 -0.0102 2 N :px 0.0633 1.1243 0.0921 3 N :dxz -0.0247 -0.0017 0.6738 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6045 -1.0613 -0.0102 2 N :py 0.0633 1.1243 0.0921 3 N :dyz -0.0247 -0.0017 0.6738 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.7018 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 0.0116 -0.0046 -0.1415 0.5515 -0.0000 -0.2863 2 N :s -0.0002 0.7639 -0.3219 -0.6735 2.1336 -0.0000 -0.8754 3 N :s 0.0002 -0.0230 -0.2527 0.5147 -3.8260 0.0000 2.2046 4 N :pz -0.0009 0.1516 0.6966 -0.9112 -0.4061 0.0000 0.0247 5 N :pz 0.0015 -0.0230 0.3542 1.4056 1.5609 -0.0000 -1.1331 6 N :dxx -0.0003 -0.0006 -0.0042 -0.0377 0.0993 -0.3563 -0.3413 7 N :dyy -0.0003 -0.0006 -0.0042 -0.0377 0.0993 0.3563 -0.3413 8 N :dzz -0.0003 -0.0046 0.0123 -0.0705 0.1440 -0.0000 0.4688 Orbital 8 1 N :s 0.1249 2 N :s 1.9004 3 N :s 0.6103 4 N :pz 0.0960 5 N :pz -0.4172 6 N :dxx -0.5789 7 N :dyy -0.5789 8 N :dzz -0.6056 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6637 -1.0428 0.1138 2 N :px 0.1291 1.3918 -0.2746 3 N :dxz 0.0088 0.0361 0.7610 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6637 -1.0428 0.1138 2 N :py 0.1291 1.3918 -0.2746 3 N :dyz 0.0088 0.0361 0.7610 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7126 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 09:14:42 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 -15.8080 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.8075 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 : -109.1285090717148449 Iter. 1: Coupled cluster CC2 energy : -109.1250932974027563 Iter. 2: Coupled cluster CC2 energy : -109.1668395160063909 Iter. 3: Coupled cluster CC2 energy : -109.1803396930183681 Iter. 4: Coupled cluster CC2 energy : -109.1808765927636102 Iter. 5: Coupled cluster CC2 energy : -109.1810800050669741 Iter. 6: Coupled cluster CC2 energy : -109.1810570826341262 Iter. 7: Coupled cluster CC2 energy : -109.1810586359994630 Iter. 8: Coupled cluster CC2 energy : -109.1810606963665720 Iter. 9: Coupled cluster CC2 energy : -109.1810601546533093 Iter. 10: Coupled cluster CC2 energy : -109.1810603246421039 Iter. 11: Coupled cluster CC2 energy : -109.1810602762511593 Iter. 12: Coupled cluster CC2 energy : -109.1810602745441230 CC2 energy converged to within 0.10D-07 is -109.181060274544 Final 2-norm of the CC vector function: 5.82756582D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5262112883 Total MP2 energy: -109.1285090717 Total CC2 energy: -109.1810602745 +--------------------------------------------+ ! 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.977 Start vector guessed from diagonal ... selected element no.576 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 0.6022408158 16.3878062252 2 0.7254679911 19.7409882384 3 0.7609137788 20.7055171844 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.578819458759227 @@ 1 2 -108.455592283422547 @@ 1 3 -108.420146495786199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9391 % Double Excitation Contribution : 19.0609 % ||T1||/||T2|| : 2.0607 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 | | -0.890041 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 442 | -0.109608 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.131283 | | 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.135917 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.208392 | | 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.135917 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.208393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.179932 Printed all double excitations greater than 0.087318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.9293 % Double Excitation Contribution : 74.0707 % ||T1||/||T2|| : 0.5917 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 | | 0.340643 | | 3 3 | 1 1 | 13 | | 0.340655 | | 5 5 | 1 1 | 15 | | -0.112505 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376431 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.651450 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.101842 Printed all double excitations greater than 0.172129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.2969 % Double Excitation Contribution : 75.7031 % ||T1||/||T2|| : 0.5665 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 | | -0.345844 | | 3 3 | 1 1 | 13 | | 0.345846 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.600776 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.600777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.098584 Printed all double excitations greater than 0.174015 -------------------------- 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 0.5466431928 14.8749179463 2 0.7693712465 20.9356565887 3 0.7695891991 20.9415873808 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.634417081699510 @@ 1 2 -108.411689028042289 @@ 1 3 -108.411471075435585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5431 % Double Excitation Contribution (+/-): 1.7998 % / 3.6571 % ||T1||/||T2|| : 4.1624 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 | | 0.963790 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | 0.069397 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.074121 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.093834 | | 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | 0.069397 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.074121 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.093834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194467 Printed all double excitations greater than 0.046720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.0918 % Double Excitation Contribution (+/-): 0.6638 % / 60.2444 % ||T1||/||T2|| : 0.8011 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 | | 0.438806 | | 3 3 | 1 1 | 13 | | -0.438806 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.766098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.125047 Printed all double excitations greater than 0.156087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.7123 % Double Excitation Contribution (+/-): 55.3505 % / 0.9372 % ||T1||/||T2|| : 0.8812 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 | | 0.457867 | | 3 3 | 1 1 | 13 | | 0.457867 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.737203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.132231 Printed all double excitations greater than 0.150050 ******************************************************************************* -------------------------- 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.449 Start vector guessed from diagonal ... selected element no.788 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4686179432 12.7517429006 2 0.8759922845 23.8369626195 3 0.9115604302 24.8048210980 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.712442331326031 @@ 2 2 -108.305067990006307 @@ 2 3 -108.269499844297727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1170 % Double Excitation Contribution : 24.8830 % ||T1||/||T2|| : 1.7375 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 | | 0.853293 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.141106 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.143692 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.280533 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.232663 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.187222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.173340 Printed all double excitations greater than 0.099766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.5223 % Double Excitation Contribution : 47.4777 % ||T1||/||T2|| : 1.0518 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 | | 0.626323 | | 6 5 | 1 1 | 11 | | -0.360069 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.435873 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.430532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.144944 Printed all double excitations greater than 0.137808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0377 % Double Excitation Contribution : 99.9623 % ||T1||/||T2|| : 0.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.013737 | | 4 3 | 1 1 | 10 | | -0.013732 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.499760 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.499806 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.500110 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.499909 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003885 Printed all double excitations greater than 0.199962 ******************************************************************************* -------------------------- 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.449 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 0.4072206326 11.0810370910 2 0.8424612248 22.9245360702 3 0.9115544277 24.8046577604 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.773839641976394 @@ 2 2 -108.338599049736999 @@ 2 3 -108.269505846843927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4013 % Double Excitation Contribution (+/-): 1.4044 % / 4.1943 % ||T1||/||T2|| : 4.1062 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 | | 0.964576 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | (+) 367 | 0.049070 | | 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.073594 | | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.068698 | | 5 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.052318 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.085627 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.083985 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.106279 | | 8 5 3 1 | 1 1 1 1 | 13 1 | (-) 364 | -0.050065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.194321 Printed all double excitations greater than 0.047323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.3003 % Double Excitation Contribution (+/-): 7.5920 % / 23.1077 % ||T1||/||T2|| : 1.5025 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 | | -0.761730 | | 6 5 | 1 1 | 11 | | 0.311076 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.378636 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.266070 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.253202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.166494 Printed all double excitations greater than 0.110815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2951 % Double Excitation Contribution (+/-): 0.0291 % / 99.6757 % ||T1||/||T2|| : 0.0544 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 | | -0.037287 | | 1 2 | 4 1 | 8 | | -0.016681 | | 4 3 | 1 1 | 10 | | -0.033357 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.526796 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.564971 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.629523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.010865 Printed all double excitations greater than 0.199705 ******************************************************************************* -------------------------- 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.788 Start vector guessed from diagonal ... selected element no.449 3 9.11637552D-01 3.07071088D-05 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.46861767 2 0.87600565 3 0.91163755 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.070711D-05 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4686170349 12.7517181841 2 0.8759922312 23.8369611670 3 0.9115604346 24.8048212163 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.712443239640180 @@ 3 2 -108.305068043384054 @@ 3 3 -108.269499839949930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1171 % Double Excitation Contribution : 24.8829 % ||T1||/||T2|| : 1.7375 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 | | 0.853293 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.187221 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.143692 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.232663 | | 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.141107 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.280532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.173340 Printed all double excitations greater than 0.099766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.5223 % Double Excitation Contribution : 47.4777 % ||T1||/||T2|| : 1.0518 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 | | -0.626323 | | 7 5 | 1 1 | 11 | | 0.360069 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.430531 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.435872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.144945 Printed all double excitations greater than 0.137808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0377 % Double Excitation Contribution : 99.9623 % ||T1||/||T2|| : 0.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | -0.013729 | | 4 2 | 1 1 | 5 | | 0.013742 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.500124 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.500201 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.499935 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.499324 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003885 Printed all double excitations greater than 0.199962 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4072187314 11.0809853574 2 0.8424602268 22.9245089141 3 0.9115618659 24.8048601647 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.773841543153210 @@ 3 2 -108.338600047704873 @@ 3 3 -108.269498408622383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4012 % Double Excitation Contribution (+/-): 1.4045 % / 4.1943 % ||T1||/||T2|| : 4.1062 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 | | 0.964576 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.050063 | | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.068701 | | 8 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.052323 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.106273 | | 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.073598 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.085626 | | 7 6 2 1 | 2 1 1 2 | 4 4 | (+) 727 | -0.049072 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.083991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.194321 Printed all double excitations greater than 0.047324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.3000 % Double Excitation Contribution (+/-): 7.5900 % / 23.1100 % ||T1||/||T2|| : 1.5024 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 | | 0.761732 | | 7 5 | 1 1 | 11 | | -0.311071 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.253243 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.378638 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.266032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.166493 Printed all double excitations greater than 0.110815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5674 % Double Excitation Contribution (+/-): 0.3421 % / 99.0905 % ||T1||/||T2|| : 0.0755 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 | | -0.064389 | | 1 3 | 2 1 | 7 | | -0.018682 | | 1 3 | 4 1 | 9 | | -0.031940 | +-----------------------------------------------------------------------------+ | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.977088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.015065 Printed all double excitations greater than 0.199432 ******************************************************************************* -------------------------- 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.672 Start vector guessed from diagonal ... selected element no.669 Start vector guessed from diagonal ... selected element no.603 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7609138582 20.7055193472 2 0.7670737875 20.8731395481 3 0.8210339570 22.3414704527 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.420146416306423 @@ 4 2 -108.413986487077565 @@ 4 3 -108.360026317569279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0805 % Double Excitation Contribution : 85.9195 % ||T1||/||T2|| : 0.4048 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 | | 0.263288 | | 3 2 | 1 1 | 3 | | 0.263269 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.426467 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.488201 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.488230 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.426496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.075048 Printed all double excitations greater than 0.185386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2494 % Double Excitation Contribution : 86.7506 % ||T1||/||T2|| : 0.3908 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 | | -0.255347 | | 3 2 | 1 1 | 3 | | 0.255347 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.461128 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.461128 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.461128 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.461128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.072800 Printed all double excitations greater than 0.186280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.518920 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.457900 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.479000 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.540009 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7662689772 20.8512395458 2 0.7693709155 20.9356475816 3 0.8210327581 22.3414378290 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.414791297377988 @@ 4 2 -108.411689359045141 @@ 4 3 -108.360027516467838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.8922 % Double Excitation Contribution (+/-): 0.6438 % / 61.4640 % ||T1||/||T2|| : 0.7811 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 | | -0.431881 | | 3 2 | 1 1 | 3 | | 0.431873 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.328472 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.439658 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.439665 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.328478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.123113 Printed all double excitations greater than 0.157617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.0921 % Double Excitation Contribution (+/-): 0.6640 % / 60.2439 % ||T1||/||T2|| : 0.8011 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 | | 0.438808 | | 3 2 | 1 1 | 3 | | 0.438807 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.353152 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.412944 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.412945 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.353152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.125047 Printed all double excitations greater than 0.156087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution (+/-): 0.0000 % / 99.9996 % ||T1||/||T2|| : 0.0020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.000582 | | 2 3 | 2 1 | 6 | | 0.001304 | | 3 2 | 1 1 | 3 | | -0.000581 | | 3 2 | 2 1 | 4 | | -0.001301 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.559635 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.430476 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.431866 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.561236 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000404 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. 16 Start vector guessed from diagonal ... selected element no. 13 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 0.2977943787 8.1033972553 2 0.3546555966 9.6506697023 3 0.4971527149 13.5282135362 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.883265895811633 @@ 5 2 -108.826404677907362 @@ 5 3 -108.683907559643586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1682 % Double Excitation Contribution : 2.8318 % ||T1||/||T2|| : 5.8577 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 | | -0.694791 | | 7 3 | 1 1 | 16 | | 0.694791 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.038400 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.049516 | | 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.035424 | | 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | -0.035424 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.049516 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.038400 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.051048 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.051048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197148 Printed all double excitations greater than 0.033656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8439 % Double Excitation Contribution : 4.1561 % ||T1||/||T2|| : 4.8022 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 | | 0.692916 | | 6 2 | 1 1 | 13 | | -0.483604 | | 7 3 | 1 1 | 16 | | -0.483604 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.075744 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.073301 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.073301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195800 Printed all double excitations greater than 0.040773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9107 % Double Excitation Contribution : 7.0893 % ||T1||/||T2|| : 3.6202 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 | | 0.231357 | | 5 1 | 1 2 | 7 | | 0.849739 | | 6 2 | 1 1 | 13 | | 0.257029 | | 7 3 | 1 1 | 16 | | 0.257029 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.128215 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.117824 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.117824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.192780 Printed all double excitations greater than 0.053252 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 13 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 0.1631639045 4.4399156959 2 0.2173254302 5.9137257792 3 0.3377256526 9.1899824900 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.017896369994688 @@ 5 2 -108.963734844364481 @@ 5 3 -108.843334621962356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3771 % Double Excitation Contribution (+/-): 0.2244 % / 0.3985 % ||T1||/||T2|| : 12.6313 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 | | 0.693351 | | 7 3 | 1 1 | 16 | | 0.693351 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.018630 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.016603 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.018425 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.016603 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.018630 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.018425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3502 % Double Excitation Contribution (+/-): 0.1683 % / 0.4815 % ||T1||/||T2|| : 12.3654 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 | | -0.700957 | | 7 3 | 1 1 | 16 | | 0.700957 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.019320 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.020781 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.016723 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.020781 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.019320 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.016723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6061 % Double Excitation Contribution (+/-): 0.4659 % / 0.9281 % ||T1||/||T2|| : 8.4107 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 | | 0.975955 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044094 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044094 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.036553 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.036553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.023613 ******************************************************************************* -------------------------- 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 0.2562800296 6.9737343509 2 0.4247927181 11.5591978612 3 0.6693680970 18.2144324661 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.924780244941488 @@ 6 2 -108.756267556465261 @@ 6 3 -108.511692177517546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9243 % Double Excitation Contribution : 6.0757 % ||T1||/||T2|| : 3.9318 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 | | 0.959949 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.095587 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.130066 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.051723 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.054833 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.193829 Printed all double excitations greater than 0.049298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3102 % Double Excitation Contribution : 2.6898 % ||T1||/||T2|| : 6.0148 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 | | 0.979554 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.037532 | | 7 2 3 1 | 1 2 1 2 | 16 4 | 85 | 0.035051 | | 5 1 1 2 | 2 4 1 1 | 2 8 | 163 | 0.044060 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.040669 | | 7 1 3 2 | 3 5 1 1 | 18 9 | 202 | 0.037746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197292 Printed all double excitations greater than 0.032801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4843 % Double Excitation Contribution : 20.5157 % ||T1||/||T2|| : 1.9683 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 | | 0.846505 | | 6 1 | 1 2 | 4 | | -0.229558 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.124925 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.312121 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.219054 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.095766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.178308 Printed all double excitations greater than 0.090589 ******************************************************************************* -------------------------- 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 0.2182149207 5.9379300475 2 0.3773578135 10.2684284490 3 0.6513251745 17.7234595694 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.962845353844514 @@ 6 2 -108.803702460998537 @@ 6 3 -108.529735100025505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3454 % Double Excitation Contribution (+/-): 0.5217 % / 1.1329 % ||T1||/||T2|| : 7.7096 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 | | 0.978618 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.035825 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.035123 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.041170 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.031113 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052786 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198338 Printed all double excitations greater than 0.025726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2203 % Double Excitation Contribution (+/-): 0.1833 % / 0.5964 % ||T1||/||T2|| : 11.2809 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 | | 0.984127 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018132 | | 7 1 3 2 | 3 5 1 1 | 18 9 | (-) 202 | 0.018618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7831 % Double Excitation Contribution (+/-): 0.7968 % / 3.4201 % ||T1||/||T2|| : 4.7659 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 | | 0.943683 | | 6 1 | 1 2 | 4 | | -0.202082 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.071357 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.064735 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.116091 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.063813 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.048823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195738 Printed all double excitations greater than 0.041070 ******************************************************************************* -------------------------- 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 0.2562800296 6.9737343509 2 0.4247927181 11.5591978612 3 0.6693680970 18.2144324661 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.924780244941488 @@ 7 2 -108.756267556465261 @@ 7 3 -108.511692177517531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9243 % Double Excitation Contribution : 6.0757 % ||T1||/||T2|| : 3.9318 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 | | 0.959949 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.095587 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108438 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.054833 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.051723 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.130066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.193829 Printed all double excitations greater than 0.049298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3102 % Double Excitation Contribution : 2.6898 % ||T1||/||T2|| : 6.0148 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 | | 0.979554 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.037532 | | 7 3 3 1 | 2 2 1 2 | 17 4 | 86 | 0.035051 | | 5 1 1 3 | 3 3 1 1 | 3 8 | 164 | 0.037746 | | 1 1 5 3 | 1 4 1 1 | 19 9 | 203 | 0.044060 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.040669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197292 Printed all double excitations greater than 0.032801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4843 % Double Excitation Contribution : 20.5157 % ||T1||/||T2|| : 1.9683 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 | | 0.846505 | | 7 1 | 1 2 | 4 | | -0.229558 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.124925 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.219054 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.312121 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.095766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.178308 Printed all double excitations greater than 0.090589 ******************************************************************************* -------------------------- 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 0.2182149207 5.9379300475 2 0.3773578135 10.2684284490 3 0.6513251745 17.7234595694 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.962845353844514 @@ 7 2 -108.803702460998551 @@ 7 3 -108.529735100025505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3454 % Double Excitation Contribution (+/-): 0.5217 % / 1.1329 % ||T1||/||T2|| : 7.7096 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 | | 0.978618 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.035825 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.035123 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041474 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052786 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.031113 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.041170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198338 Printed all double excitations greater than 0.025726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2203 % Double Excitation Contribution (+/-): 0.1833 % / 0.5964 % ||T1||/||T2|| : 11.2809 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 | | 0.984127 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 3 1 1 | 3 8 | (-) 164 | 0.018618 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7831 % Double Excitation Contribution (+/-): 0.7968 % / 3.4201 % ||T1||/||T2|| : 4.7659 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 | | 0.943683 | | 7 1 | 1 2 | 4 | | -0.202082 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.071357 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.063813 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.116091 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.064735 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.048823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195738 Printed all double excitations greater than 0.041070 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2649246390 7.2089661394 2 0.2977943453 8.1033963466 3 1.1112409171 30.2384035449 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.916135635512262 @@ 8 2 -108.883265929202565 @@ 8 3 -108.069819357450882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8008 % Double Excitation Contribution : 2.1992 % ||T1||/||T2|| : 6.6687 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 | | -0.696561 | | 7 2 | 1 1 | 3 | | 0.696562 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.042485 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.040442 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.040442 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.042485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1681 % Double Excitation Contribution : 2.8319 % ||T1||/||T2|| : 5.8576 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 | | 0.694792 | | 7 2 | 1 1 | 3 | | 0.694791 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.039531 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.045413 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.045412 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.039531 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.051049 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.051049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197148 Printed all double excitations greater than 0.033656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5445 % Double Excitation Contribution : 14.4555 % ||T1||/||T2|| : 2.4327 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 | | 0.650699 | | 7 2 | 2 1 | 4 | | 0.650673 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.079374 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.079378 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.134891 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.156354 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.156348 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.134897 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.078117 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.078119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.184981 Printed all double excitations greater than 0.076041 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2173242121 5.9136926341 2 0.2588492039 7.0436451398 3 1.1074667935 30.1357044171 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.963736062426449 @@ 8 2 -108.922211070642319 @@ 8 3 -108.073593481067988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3502 % Double Excitation Contribution (+/-): 0.1683 % / 0.4815 % ||T1||/||T2|| : 12.3651 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 | | 0.700957 | | 7 2 | 1 1 | 3 | | 0.700957 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.018606 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.021496 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.016722 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.021496 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.018606 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.016722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1236 % Double Excitation Contribution (+/-): 0.1988 % / 0.6775 % ||T1||/||T2|| : 10.6351 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 | | -0.701165 | | 7 2 | 1 1 | 3 | | 0.701165 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.024290 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.024290 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.025167 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.025167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9719 % Double Excitation Contribution (+/-): 0.8391 % / 3.1890 % ||T1||/||T2|| : 4.8811 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 | | 0.688183 | | 7 2 | 2 1 | 4 | | 0.688183 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.041463 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.041463 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.062578 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.073778 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.040636 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.073778 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.062578 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.040636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195930 Printed all double excitations greater than 0.040140 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 : -109.1810602745441230 Iter. 1: Coupled cluster CCSD energy : -108.7960657391678865 Iter. 2: Coupled cluster CCSD energy : -108.9636624742642823 Iter. 3: Coupled cluster CCSD energy : -108.9712446279402940 Iter. 4: Coupled cluster CCSD energy : -108.9848378088595240 Iter. 5: Coupled cluster CCSD energy : -108.9917537193522890 Iter. 6: Coupled cluster CCSD energy : -108.9938699365111745 Iter. 7: Coupled cluster CCSD energy : -108.9945178326207582 Iter. 8: Coupled cluster CCSD energy : -108.9947225423443484 Iter. 9: Coupled cluster CCSD energy : -108.9947209273811097 Iter. 10: Coupled cluster CCSD energy : -108.9947079819688156 Iter. 11: Coupled cluster CCSD energy : -108.9947112447597419 Iter. 12: Coupled cluster CCSD energy : -108.9947080317930102 Iter. 13: Coupled cluster CCSD energy : -108.9947052944604735 Iter. 14: Coupled cluster CCSD energy : -108.9947028175509445 Iter. 15: Coupled cluster CCSD energy : -108.9947017536062646 Iter. 16: Coupled cluster CCSD energy : -108.9947017543172905 CCSD energy converged to within 0.10D-07 is -108.994701754317 Final 2-norm of the CC vector function: 3.42841596D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5262112883 Total RSTAR energy: -109.1810602745 Total CCSD energy: -108.9947017543 +--------------------------------------------+ ! 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 0.2167639917 5.8984482621 2 0.2866377752 7.7998106299 3 0.3554596363 9.6725487349 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.777937762578986 @@ 1 2 -108.708063979121945 @@ 1 3 -108.639242118003608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5554 % Double Excitation Contribution : 99.4446 % ||T1||/||T2|| : 0.0747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.048889 | | 3 3 | 1 1 | 13 | | 0.048887 | | 5 5 | 1 1 | 15 | | -0.021663 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.406860 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.214155 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.406859 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.731035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.014904 Printed all double excitations greater than 0.199444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7998 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 | 0.285830 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571661 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285823 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285829 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571666 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 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 : 9.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2536 % Double Excitation Contribution : 97.7464 % ||T1||/||T2|| : 0.1518 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 | | -0.104317 | | 3 3 | 1 1 | 13 | | 0.104317 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.238316 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.238315 | | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.621075 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.621075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.030024 Printed all double excitations greater than 0.197734 -------------------------- 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 0.2164400440 5.8896331962 2 0.3946168177 10.7380698425 3 0.4040043344 10.9935171658 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.778261710300868 @@ 1 2 -108.600084936602670 @@ 1 3 -108.590697419917944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0783 % Double Excitation Contribution (+/-): 0.0434 % / 99.8783 % ||T1||/||T2|| : 0.0280 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 | | -0.019333 | | 3 3 | 1 1 | 13 | | 0.019333 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.981921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.005595 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3647 % Double Excitation Contribution (+/-): 0.6332 % / 93.0020 % ||T1||/||T2|| : 0.2607 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 | | -0.247822 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.669737 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.669737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.050457 Printed all double excitations greater than 0.193531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9172 % Double Excitation Contribution (+/-): 15.2305 % / 82.8524 % ||T1||/||T2|| : 0.1398 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 | | 0.096307 | | 3 3 | 1 1 | 13 | | -0.096307 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.266283 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.223172 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.266283 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.223172 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.846587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.027692 Printed all double excitations greater than 0.198074 ******************************************************************************* -------------------------- 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 0.3258633935 8.8671940016 2 0.3705212425 10.0823958875 3 0.4212085603 11.4616679676 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.668838360777684 @@ 2 2 -108.624180511822630 @@ 2 3 -108.573493193988995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6557 % Double Excitation Contribution : 87.3443 % ||T1||/||T2|| : 0.3807 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 | | 0.071606 | | 6 5 | 1 1 | 11 | | 0.345676 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.706642 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.199322 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.539223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.071150 Printed all double excitations greater than 0.186916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0069 % Double Excitation Contribution : 99.9931 % ||T1||/||T2|| : 0.0083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.005882 | | 4 3 | 1 1 | 10 | | -0.005882 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.479803 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.479803 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.479803 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.479803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7268 % Double Excitation Contribution : 96.2732 % ||T1||/||T2|| : 0.1968 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 | | -0.188372 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.362810 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.821641 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.289370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.038610 Printed all double excitations greater than 0.196238 ******************************************************************************* -------------------------- 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 0.2836056091 7.7173011940 2 0.3406973556 9.2708466425 3 0.3525463249 9.5932734974 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.711096145192542 @@ 2 2 -108.654004398717561 @@ 2 3 -108.642155429463273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0013 % Double Excitation Contribution (+/-): 4.6485 % / 94.3502 % ||T1||/||T2|| : 0.1006 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 | | 0.093233 | | 6 5 | 1 1 | 11 | | 0.022234 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.642849 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.207727 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.661326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.020013 Printed all double excitations greater than 0.198996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.2977 % Double Excitation Contribution (+/-): 20.5054 % / 38.1969 % ||T1||/||T2|| : 0.8388 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 | | 0.637029 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.205403 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.446690 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.474840 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.299218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.128527 Printed all double excitations greater than 0.153235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0980 % Double Excitation Contribution (+/-): 0.0921 % / 99.8099 % ||T1||/||T2|| : 0.0313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.022137 | | 4 3 | 1 1 | 10 | | -0.022134 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.489590 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.489593 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.489589 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.489593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.006261 Printed all double excitations greater than 0.199902 ******************************************************************************* -------------------------- 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 0.3258633935 8.8671939995 2 0.3705212427 10.0823958921 3 0.4212085604 11.4616679690 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.668838360855332 @@ 3 2 -108.624180511651247 @@ 3 3 -108.573493193938134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6557 % Double Excitation Contribution : 87.3443 % ||T1||/||T2|| : 0.3807 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 | | 0.071606 | | 7 5 | 1 1 | 11 | | 0.345676 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.199322 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.706642 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.539223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.071150 Printed all double excitations greater than 0.186916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0069 % Double Excitation Contribution : 99.9931 % ||T1||/||T2|| : 0.0083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | -0.005882 | | 4 2 | 1 1 | 5 | | 0.005882 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.479803 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.479803 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.479803 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.479803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7268 % Double Excitation Contribution : 96.2732 % ||T1||/||T2|| : 0.1968 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 | | 0.188372 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.362810 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.289370 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.821641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.038610 Printed all double excitations greater than 0.196238 ******************************************************************************* -------------------------- 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 0.2836056140 7.7173013272 2 0.3406973923 9.2708476423 3 0.3525463928 9.5932753475 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.711096140297258 @@ 3 2 -108.654004361978764 @@ 3 3 -108.642155361474778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0013 % Double Excitation Contribution (+/-): 4.6485 % / 94.3502 % ||T1||/||T2|| : 0.1006 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 | | -0.093233 | | 7 5 | 1 1 | 11 | | -0.022234 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.642849 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.207727 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.661326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.020013 Printed all double excitations greater than 0.198996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.2977 % Double Excitation Contribution (+/-): 20.5054 % / 38.1969 % ||T1||/||T2|| : 0.8388 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 | | 0.637028 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.474840 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.205403 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.446691 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.299218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.128527 Printed all double excitations greater than 0.153235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0980 % Double Excitation Contribution (+/-): 0.0921 % / 99.8099 % ||T1||/||T2|| : 0.0313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | -0.022135 | | 4 2 | 1 1 | 5 | | 0.022140 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.489588 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.489593 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.489588 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.489596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.006261 Printed all double excitations greater than 0.199902 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 1 3.62447262D-01 3.20496361D-04 *** CCRED WARNING **** COMPLEX VALUE. 2 3.62447262D-01-3.20496361D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.36244726 2 0.36244726 3 0.39666919 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 3.204964D-04 2 -3.204964D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2866378632 7.7998130246 2 0.3554582427 9.6725108130 3 0.3626266700 9.8675736433 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.708063891118641 @@ 4 2 -108.639243511605201 @@ 4 3 -108.632075084276323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7998 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 | 0.496163 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496190 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496165 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 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 : 9.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2319 % Double Excitation Contribution : 98.7681 % ||T1||/||T2|| : 0.1117 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 | | 0.077127 | | 3 2 | 1 1 | 3 | | 0.077127 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.225207 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.461386 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.456952 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.456950 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.461388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.022198 Printed all double excitations greater than 0.198764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0191 % Double Excitation Contribution : 99.9809 % ||T1||/||T2|| : 0.0138 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 | | -0.009510 | | 3 2 | 1 1 | 3 | | -0.009511 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.488429 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.502708 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.502707 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.488430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.002763 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- 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 0.2164400600 5.8896336308 2 0.2777730024 7.5585878915 3 0.3822038801 10.4002966270 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.778261694327554 @@ 4 2 -108.716928751916569 @@ 4 3 -108.612497874251673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0782 % Double Excitation Contribution (+/-): 0.0434 % / 99.8783 % ||T1||/||T2|| : 0.0280 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 | | -0.019332 | | 3 2 | 1 1 | 3 | | -0.019332 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.491165 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.490761 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.490761 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.491164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.005594 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2536 % Double Excitation Contribution (+/-): 0.1004 % / 99.6460 % ||T1||/||T2|| : 0.0504 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 | | 0.035461 | | 3 2 | 1 1 | 3 | | -0.035461 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.489875 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.491375 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.491376 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.010072 Printed all double excitations greater than 0.199746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6058 % Double Excitation Contribution (+/-): 10.8404 % / 86.5539 % ||T1||/||T2|| : 0.1636 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 | | -0.111830 | | 3 2 | 1 1 | 3 | | 0.111831 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.292196 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.408600 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.222521 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.413772 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.413775 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.222523 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.408592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.032285 Printed all double excitations greater than 0.197377 ******************************************************************************* -------------------------- 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 0.2003219569 5.4510377347 2 0.2838850560 7.7249053305 3 0.6089803500 16.5711982801 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.794379797424412 @@ 5 2 -108.710816698309671 @@ 5 3 -108.385721404321188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2652 % Double Excitation Contribution : 4.7348 % ||T1||/||T2|| : 4.4856 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 | | -0.687011 | | 7 3 | 1 1 | 16 | | 0.687011 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.095377 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.095377 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.067185 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.067185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195208 Printed all double excitations greater than 0.043519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2517 % Double Excitation Contribution : 4.7483 % ||T1||/||T2|| : 4.4789 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 | | 0.734619 | | 6 2 | 1 1 | 13 | | -0.448334 | | 7 3 | 1 1 | 16 | | -0.448334 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082920 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.047273 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.055359 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.055359 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.047273 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.047886 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.047886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195194 Printed all double excitations greater than 0.043581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5841 % Double Excitation Contribution : 14.4159 % ||T1||/||T2|| : 2.4366 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 | | 0.408512 | | 5 1 | 1 2 | 7 | | 0.577325 | | 6 2 | 1 1 | 13 | | 0.390458 | | 7 3 | 1 1 | 16 | | 0.390458 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.163893 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.127264 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.127264 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.165866 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.165866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.185023 Printed all double excitations greater than 0.075937 ******************************************************************************* -------------------------- 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 0.0125317661 0.3410067021 2 0.1071818350 2.9165660932 3 0.2607454710 7.0952451927 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.982169988220733 @@ 5 2 -108.887519919291165 @@ 5 3 -108.733956283307009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5302 % Double Excitation Contribution (+/-): 0.1284 % / 0.3414 % ||T1||/||T2|| : 14.5550 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 | | 0.693212 | | 7 3 | 1 1 | 16 | | 0.693212 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004987 | | 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.005495 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002964 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002964 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004987 | | 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005495 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006382 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006382 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010177 | | 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004195 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010177 | | 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004195 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004633 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002800 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003747 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005877 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004566 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | 0.002957 | | 7 2 3 2 | 3 1 1 1 | 18 11 | (+) 248 | 0.003762 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.005677 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004879 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003854 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003910 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003194 | | 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.003837 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.002957 | | 5 3 1 3 | 3 2 2 1 | 9 14 | (+) 308 | 0.003762 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008615 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.004879 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.003512 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.005677 | | 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006094 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004633 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002800 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003747 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005877 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004566 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010639 | | 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.003837 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003690 | | 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006094 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005980 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005980 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003854 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003910 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003194 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.007803 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003452 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.004170 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004170 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007019 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011322 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011322 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003695 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.002933 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003244 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.005972 | | 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003327 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009052 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006433 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004457 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003679 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012151 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012256 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.004678 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012151 | | 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003123 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.007852 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004403 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.007803 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011322 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003452 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.004170 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007019 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011322 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003695 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.002933 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004170 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003244 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.005972 | | 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003327 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009052 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004457 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006433 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012151 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012256 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003679 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012151 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007852 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.004678 | | 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003123 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004403 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008615 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003512 | | 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003690 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.002742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4209 % Double Excitation Contribution (+/-): 0.0687 % / 0.5104 % ||T1||/||T2|| : 13.1027 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 | | -0.701172 | | 7 3 | 1 1 | 16 | | 0.701172 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.024091 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.024091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1058 % Double Excitation Contribution (+/-): 0.1223 % / 0.7719 % ||T1||/||T2|| : 10.5279 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 | | 0.974857 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.031312 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.031312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018912 ******************************************************************************* -------------------------- 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 0.1895191906 5.1570795118 2 0.3246026970 8.8328887032 3 0.5599340229 15.2365798302 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.805182563674194 @@ 6 2 -108.670099057335435 @@ 6 3 -108.434767731386586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4933 % Double Excitation Contribution : 5.5067 % ||T1||/||T2|| : 4.1424 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 | | 0.966364 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073903 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.123724 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.051209 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.066051 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.194415 Printed all double excitations greater than 0.046933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0899 % Double Excitation Contribution : 3.9101 % ||T1||/||T2|| : 4.9573 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 | | 0.972447 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.047352 | | 5 1 1 2 | 2 4 1 1 | 2 8 | 163 | 0.040970 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.056832 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.057592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196051 Printed all double excitations greater than 0.039548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.3212 % Double Excitation Contribution : 48.6788 % ||T1||/||T2|| : 1.0268 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 | | 0.693742 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.521907 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.190031 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.344294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.143278 Printed all double excitations greater than 0.139540 ******************************************************************************* -------------------------- 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 0.1405366186 3.8241959247 2 0.2716017890 7.3906606337 3 0.5809699112 15.8089954691 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.854165135703425 @@ 6 2 -108.723099965275054 @@ 6 3 -108.413731843078793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9620 % Double Excitation Contribution (+/-): 0.1187 % / 0.9193 % ||T1||/||T2|| : 9.7643 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 | | 0.983466 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022368 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.027928 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.029510 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.038877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1389 % Double Excitation Contribution (+/-): 0.0837 % / 0.7774 % ||T1||/||T2|| : 10.7299 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 | | 0.982533 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023385 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.022906 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.021887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5439 % Double Excitation Contribution (+/-): 0.2512 % / 15.2049 % ||T1||/||T2|| : 2.3388 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 | | 0.904895 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.133106 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.129422 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.092753 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.290956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.183895 Printed all double excitations greater than 0.078629 ******************************************************************************* -------------------------- 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 0.1895191906 5.1570795118 2 0.3246026970 8.8328887032 3 0.5599340229 15.2365798302 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.805182563674194 @@ 7 2 -108.670099057335435 @@ 7 3 -108.434767731386586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4933 % Double Excitation Contribution : 5.5067 % ||T1||/||T2|| : 4.1424 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 | | 0.966364 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073903 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.066051 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.051209 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.123724 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.194415 Printed all double excitations greater than 0.046933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0899 % Double Excitation Contribution : 3.9101 % ||T1||/||T2|| : 4.9573 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 | | 0.972447 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.047352 | | 1 1 5 3 | 1 4 1 1 | 19 9 | 203 | 0.040970 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.056832 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.057592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196051 Printed all double excitations greater than 0.039548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.3212 % Double Excitation Contribution : 48.6788 % ||T1||/||T2|| : 1.0268 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 | | 0.693742 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.190031 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.521907 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.344294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.143278 Printed all double excitations greater than 0.139540 ******************************************************************************* -------------------------- 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 0.1405366186 3.8241959247 2 0.2716017890 7.3906606337 3 0.5809699112 15.8089954691 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.854165135703425 @@ 7 2 -108.723099965275054 @@ 7 3 -108.413731843078793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9620 % Double Excitation Contribution (+/-): 0.1187 % / 0.9193 % ||T1||/||T2|| : 9.7643 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 | | 0.983466 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022368 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.038877 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.029510 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.027928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1389 % Double Excitation Contribution (+/-): 0.0837 % / 0.7774 % ||T1||/||T2|| : 10.7299 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 | | 0.982533 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023385 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.022906 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.021887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5439 % Double Excitation Contribution (+/-): 0.2512 % / 15.2049 % ||T1||/||T2|| : 2.3388 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 | | 0.904895 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.129422 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.133106 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.092753 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.290956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.183895 Printed all double excitations greater than 0.078629 ******************************************************************************* -------------------------- 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 0.1772135522 4.8222260558 2 0.2003223183 5.4510475701 3 0.8888218371 24.1860725034 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.817488202128160 @@ 8 2 -108.794379435980261 @@ 8 3 -108.105879917223277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9260 % Double Excitation Contribution : 3.0740 % ||T1||/||T2|| : 5.6153 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 | | -0.692877 | | 7 2 | 1 1 | 3 | | 0.692877 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.046291 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.042087 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.042087 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.046291 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.038447 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.038447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196902 Printed all double excitations greater than 0.035066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2651 % Double Excitation Contribution : 4.7349 % ||T1||/||T2|| : 4.4855 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 | | 0.687011 | | 7 2 | 1 1 | 3 | | 0.687011 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.049008 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.052894 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.052894 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.049008 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.067181 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.067181 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.049038 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.049038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195208 Printed all double excitations greater than 0.043520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5320 % Double Excitation Contribution : 99.4680 % ||T1||/||T2|| : 0.0731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 8 1 | 1 2 | 2 | | 0.067103 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.646993 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.647049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9175 Printed all single excitations greater than 0.014587 Printed all double excitations greater than 0.199467 ******************************************************************************* -------------------------- 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 0.1071813489 2.9165528657 2 0.1488116027 4.0493696970 3 0.7146572245 19.4468123145 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.887520405392905 @@ 8 2 -108.845890151578772 @@ 8 3 -108.280044529810112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4209 % Double Excitation Contribution (+/-): 0.0687 % / 0.5105 % ||T1||/||T2|| : 13.1025 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 | | 0.701172 | | 7 2 | 1 1 | 3 | | 0.701172 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.017139 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.017139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0108 % Double Excitation Contribution (+/-): 0.0816 % / 0.9076 % ||T1||/||T2|| : 10.0046 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 | | -0.700441 | | 7 2 | 1 1 | 3 | | 0.700441 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.021984 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.021984 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.032713 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.032713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5286 % Double Excitation Contribution (+/-): 0.6216 % / 97.8499 % ||T1||/||T2|| : 0.1246 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 | | 0.035163 | | 8 1 | 1 2 | 2 | | -0.115966 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.683058 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.683058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.024727 Printed all double excitations greater than 0.198466 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 : -108.9947017543172905 Iter. 1: Coupled cluster CC3 energy : -109.0649595586279474 Iter. 2: Coupled cluster CC3 energy : -109.0389624417060332 Iter. 3: Coupled cluster CC3 energy : -109.0411793272113385 Iter. 4: Coupled cluster CC3 energy : -109.0435503771663548 Iter. 5: Coupled cluster CC3 energy : -109.0447003400615813 Iter. 6: Coupled cluster CC3 energy : -109.0458446850061023 Iter. 7: Coupled cluster CC3 energy : -109.0462575272389500 Iter. 8: Coupled cluster CC3 energy : -109.0463117117389800 Iter. 9: Coupled cluster CC3 energy : -109.0463126067594715 Iter. 10: Coupled cluster CC3 energy : -109.0463119383278467 Iter. 11: Coupled cluster CC3 energy : -109.0463132073461594 Iter. 12: Coupled cluster CC3 energy : -109.0463129729650120 Iter. 13: Coupled cluster CC3 energy : -109.0463133237752515 Iter. 14: Coupled cluster CC3 energy : -109.0463135605634193 Iter. 15: Coupled cluster CC3 energy : -109.0463137008830756 Iter. 16: Coupled cluster CC3 energy : -109.0463137971426164 Iter. 17: Coupled cluster CC3 energy : -109.0463138029657841 CC3 energy converged to within 0.10D-07 is -109.046313802966 Final 2-norm of the CC vector function: 2.36233008D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5262112883 Total RSTAR energy: -108.9947017543 Total CC3 energy: -109.0463138030 +--------------------------------------------+ ! 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= 0.355460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1706150180 4.6426708073 2 0.2517532840 6.8505553372 3 0.3044944248 8.2857147831 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.875698784946550 @@ 1 2 -108.794560518959372 @@ 1 3 -108.741819378163825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4114 % Double Excitation Contribution : 99.5886 % ||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 | | 0.043477 | | 3 3 | 1 1 | 13 | | 0.043477 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410231 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.230518 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410231 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.708906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.012828 Printed all double excitations greater than 0.199588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8506 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 | 0.285629 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571252 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285629 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285627 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571252 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7168 % Double Excitation Contribution : 99.2832 % ||T1||/||T2|| : 0.0850 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 | | -0.058292 | | 3 3 | 1 1 | 13 | | 0.058292 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.509784 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.509783 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.369149 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.369149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8939 Printed all single excitations greater than 0.016933 Printed all double excitations greater than 0.199282 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= 0.304494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172094 4.682903 2 0.253063 6.886191 3 0.306335 8.335795 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= 0.306335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172041 4.681466 2 0.253016 6.884919 3 0.306272 8.334076 Converged root to diff. 0.000063 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.740042140501089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4165 % Double Excitation Contribution : 99.5835 % ||T1||/||T2|| : 0.0647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.043749 | | 3 3 | 1 1 | 13 | | 0.043749 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410303 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.230478 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410303 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.708974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.012907 Printed all double excitations greater than 0.199583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8849 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 | 0.285636 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571260 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285636 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285632 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571255 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285632 | +=============================================================================+ 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 : 3 ------------------------------------------------------------- Excitation Energy : 8.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7467 % Double Excitation Contribution : 99.2533 % ||T1||/||T2|| : 0.0867 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 | | -0.059531 | | 3 3 | 1 1 | 13 | | 0.059531 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.513564 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.513564 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.363837 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.363837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8941 Printed all single excitations greater than 0.017282 Printed all double excitations greater than 0.199252 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= 0.253016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173528 4.721931 2 0.254338 6.920882 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= 0.254338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173491 4.720937 2 0.254305 6.920001 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.792008438916966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4215 % Double Excitation Contribution : 99.5785 % ||T1||/||T2|| : 0.0651 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 | | 0.044014 | | 3 3 | 1 1 | 13 | | 0.044014 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410392 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.230433 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410392 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.709048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.012985 Printed all double excitations greater than 0.199578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9200 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 | 0.285642 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571269 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285642 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285637 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571262 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 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= 0.173491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175647 4.779611 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175579 4.777739 Converged root to diff. 0.000069 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.870735118973144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4287 % Double Excitation Contribution : 99.5713 % ||T1||/||T2|| : 0.0656 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 | | 0.044384 | | 3 3 | 1 1 | 13 | | 0.044384 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410536 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.230350 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410536 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.709138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.013095 Printed all double excitations greater than 0.199571 -------------------------- 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= 0.404004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1723942573 4.6910863704 2 0.3241901607 8.8216630189 3 0.3463928516 9.4258289733 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.873919545685951 @@ 1 2 -108.722123642303416 @@ 1 3 -108.699920951335613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0875 % Double Excitation Contribution (+/-): 0.0446 % / 99.8679 % ||T1||/||T2|| : 0.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.020637 | | 3 3 | 1 1 | 13 | | 0.020637 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.979144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.005917 Printed all double excitations greater than 0.199912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8894 % Double Excitation Contribution (+/-): 1.1416 % / 93.9690 % ||T1||/||T2|| : 0.2267 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 | | -0.216564 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.673566 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.673566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.044224 Printed all double excitations greater than 0.195049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8043 % Double Excitation Contribution (+/-): 15.8729 % / 83.3227 % ||T1||/||T2|| : 0.0900 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 | | 0.061755 | | 3 3 | 1 1 | 13 | | -0.061755 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.274026 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.221976 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.274026 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.221976 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.847747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.017937 Printed all double excitations greater than 0.199194 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= 0.346393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174075 4.736831 2 0.326272 8.878313 3 0.348606 9.486051 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= 0.348606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174012 4.735098 2 0.326196 8.876246 3 0.348522 9.483758 Converged root to diff. 0.000084 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.697792113995163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0874 % Double Excitation Contribution (+/-): 0.0445 % / 99.8681 % ||T1||/||T2|| : 0.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.020620 | | 3 3 | 1 1 | 13 | | 0.020620 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.979170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.005913 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8753 % Double Excitation Contribution (+/-): 1.0763 % / 94.0484 % ||T1||/||T2|| : 0.2264 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 | | -0.216211 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.673957 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.673957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.044160 Printed all double excitations greater than 0.195064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8341 % Double Excitation Contribution (+/-): 15.8429 % / 83.3230 % ||T1||/||T2|| : 0.0917 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 | | 0.062929 | | 3 3 | 1 1 | 13 | | -0.062929 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.273707 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.221935 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.273707 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.221935 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.847841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.018266 Printed all double excitations greater than 0.199164 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= 0.326196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174648 4.752409 2 0.326983 8.897649 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= 0.326983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174626 4.751803 2 0.326956 8.896927 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.719357723770500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0873 % Double Excitation Contribution (+/-): 0.0445 % / 99.8682 % ||T1||/||T2|| : 0.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.020611 | | 3 3 | 1 1 | 13 | | 0.020611 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.979179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.005911 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8823 % Double Excitation Contribution (+/-): 1.0695 % / 94.0482 % ||T1||/||T2|| : 0.2266 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 | | -0.216369 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.673954 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.673954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.044192 Printed all double excitations greater than 0.195057 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178689 4.862367 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178585 4.859551 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178588 4.859623 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.867725927937812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0869 % Double Excitation Contribution (+/-): 0.0442 % / 99.8689 % ||T1||/||T2|| : 0.0295 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 | | -0.020553 | | 3 3 | 1 1 | 13 | | 0.020553 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.979260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.005896 Printed all double excitations greater than 0.199913 ******************************************************************************* -------------------------- 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= 0.421209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2601370927 7.0786903767 2 0.3119629291 8.4889431235 3 0.3590372978 9.7699018563 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.786176710268066 @@ 2 2 -108.734350873849252 @@ 2 3 -108.687276505158778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5776 % Double Excitation Contribution : 93.4224 % ||T1||/||T2|| : 0.2653 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 | | 0.060617 | | 6 5 | 1 1 | 11 | | 0.246696 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.723595 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.232256 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.562092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.051294 Printed all double excitations greater than 0.193311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0079 % Double Excitation Contribution : 99.9921 % ||T1||/||T2|| : 0.0089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.006288 | | 4 3 | 1 1 | 10 | | -0.006288 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490564 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.490564 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.490564 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.490564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7754 % Double Excitation Contribution : 99.2246 % ||T1||/||T2|| : 0.0884 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 | | -0.026280 | | 6 5 | 1 1 | 11 | | -0.082204 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.427242 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.831155 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.227939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.017611 Printed all double excitations greater than 0.199223 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= 0.359037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262781 7.150634 2 0.314461 8.556926 3 0.361628 9.840391 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= 0.361628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262675 7.147761 2 0.314360 8.554169 3 0.361523 9.837550 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= 0.361523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262680 7.147888 2 0.314364 8.554281 3 0.361528 9.837664 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.684786286379222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7424 % Double Excitation Contribution : 93.2576 % ||T1||/||T2|| : 0.2689 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 | | 0.061094 | | 6 5 | 1 1 | 11 | | 0.249871 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.723264 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.231484 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.561514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.051932 Printed all double excitations greater than 0.193140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0078 % Double Excitation Contribution : 99.9922 % ||T1||/||T2|| : 0.0089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.006261 | | 4 3 | 1 1 | 10 | | -0.006261 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490338 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.490338 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.490338 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.490338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8149 % Double Excitation Contribution : 99.1851 % ||T1||/||T2|| : 0.0906 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 | | -0.026353 | | 6 5 | 1 1 | 11 | | -0.084512 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.425489 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.831298 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.229291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.018054 Printed all double excitations greater than 0.199183 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= 0.314364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264582 7.199643 2 0.316170 8.603414 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= 0.316170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264512 7.197737 2 0.316102 8.601563 Converged root to diff. 0.000068 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.730212159091195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8613 % Double Excitation Contribution : 93.1387 % ||T1||/||T2|| : 0.2714 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 | | 0.061435 | | 6 5 | 1 1 | 11 | | 0.252138 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.722990 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.230962 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.561105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.052388 Printed all double excitations greater than 0.193017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0078 % Double Excitation Contribution : 99.9922 % ||T1||/||T2|| : 0.0088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.006256 | | 4 3 | 1 1 | 10 | | -0.006256 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490176 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.490176 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.490176 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.490176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266503 7.251902 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266429 7.249899 Converged root to diff. 0.000074 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.779884891763388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9847 % Double Excitation Contribution : 93.0153 % ||T1||/||T2|| : 0.2740 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 | | 0.061789 | | 6 5 | 1 1 | 11 | | 0.254468 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.722753 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.230404 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.560629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.052857 Printed all double excitations greater than 0.192889 ******************************************************************************* -------------------------- 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= 0.352546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2163349511 5.8867734720 2 0.2746799283 7.4744210646 3 0.2965071341 8.0683695466 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.829978851881961 @@ 2 2 -108.771633874634688 @@ 2 3 -108.749806668881448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2947 % Double Excitation Contribution (+/-): 3.3359 % / 95.3694 % ||T1||/||T2|| : 0.1145 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 | | 0.083849 | | 6 5 | 1 1 | 11 | | -0.072196 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.210727 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.652439 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.664326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.022757 Printed all double excitations greater than 0.198701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0083 % Double Excitation Contribution (+/-): 32.5232 % / 52.4686 % ||T1||/||T2|| : 0.4202 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 | | 0.383180 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215525 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.563721 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.580605 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.347193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.077481 Printed all double excitations greater than 0.184382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0776 % Double Excitation Contribution (+/-): 0.0940 % / 99.8284 % ||T1||/||T2|| : 0.0279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.019698 | | 4 3 | 1 1 | 10 | | -0.019698 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493408 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493408 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493408 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.005571 Printed all double excitations greater than 0.199922 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= 0.296507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218619 5.948932 2 0.277350 7.547087 3 0.298791 8.130507 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= 0.298791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218528 5.946445 2 0.277249 7.544320 3 0.298700 8.128039 Converged root to diff. 0.000091 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.747613867844862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2408 % Double Excitation Contribution (+/-): 3.3570 % / 95.4022 % ||T1||/||T2|| : 0.1121 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 | | 0.084301 | | 6 5 | 1 1 | 11 | | -0.067811 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.210480 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.652605 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.664237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.022278 Printed all double excitations greater than 0.198755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4076 % Double Excitation Contribution (+/-): 32.3284 % / 52.2640 % ||T1||/||T2|| : 0.4268 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 | | 0.388264 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215716 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.562049 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.579404 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.346247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.078505 Printed all double excitations greater than 0.183948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0779 % Double Excitation Contribution (+/-): 0.0939 % / 99.8282 % ||T1||/||T2|| : 0.0279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.019733 | | 4 3 | 1 1 | 10 | | -0.019733 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493367 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493367 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493367 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.005581 Printed all double excitations greater than 0.199922 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= 0.277249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219377 5.969559 2 0.278235 7.571156 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= 0.278235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219338 5.968496 2 0.278197 7.570113 Converged root to diff. 0.000038 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.768117277609832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2241 % Double Excitation Contribution (+/-): 3.3641 % / 95.4117 % ||T1||/||T2|| : 0.1113 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 | | 0.084494 | | 6 5 | 1 1 | 11 | | -0.066325 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.210440 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.652643 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.664196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.022128 Printed all double excitations greater than 0.198772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5523 % Double Excitation Contribution (+/-): 32.2592 % / 52.1884 % ||T1||/||T2|| : 0.4291 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 | | 0.390088 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215831 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.561453 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.578924 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.345929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.078873 Printed all double excitations greater than 0.183791 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221579 6.029484 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221496 6.027207 Converged root to diff. 0.000084 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.824818025720546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1788 % Double Excitation Contribution (+/-): 3.3785 % / 95.4427 % ||T1||/||T2|| : 0.1092 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 | | 0.084940 | | 6 5 | 1 1 | 11 | | -0.062211 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.210235 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.652801 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.664093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.021715 Printed all double excitations greater than 0.198818 ******************************************************************************* -------------------------- 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= 0.421209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2601370927 7.0786903766 2 0.3119629291 8.4889431234 3 0.3590372978 9.7699018563 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.786176710269856 @@ 3 2 -108.734350873851525 @@ 3 3 -108.687276505161122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5776 % Double Excitation Contribution : 93.4224 % ||T1||/||T2|| : 0.2653 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 | | 0.060617 | | 7 5 | 1 1 | 11 | | 0.246696 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.232256 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.723595 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.562092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.051294 Printed all double excitations greater than 0.193311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0079 % Double Excitation Contribution : 99.9921 % ||T1||/||T2|| : 0.0089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | -0.006288 | | 4 2 | 1 1 | 5 | | 0.006288 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490564 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.490564 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.490564 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.490564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7754 % Double Excitation Contribution : 99.2246 % ||T1||/||T2|| : 0.0884 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 | | 0.026280 | | 7 5 | 1 1 | 11 | | 0.082204 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.427242 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.227939 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.831155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.017611 Printed all double excitations greater than 0.199223 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= 0.359037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262781 7.150634 2 0.314461 8.556926 3 0.361628 9.840391 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= 0.361628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262675 7.147761 2 0.314360 8.554169 3 0.361523 9.837550 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= 0.361523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262680 7.147888 2 0.314364 8.554281 3 0.361528 9.837664 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.684786286379179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7424 % Double Excitation Contribution : 93.2576 % ||T1||/||T2|| : 0.2689 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 | | 0.061094 | | 7 5 | 1 1 | 11 | | 0.249871 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.231484 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.723264 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.561514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.051932 Printed all double excitations greater than 0.193140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0078 % Double Excitation Contribution : 99.9922 % ||T1||/||T2|| : 0.0089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | -0.006261 | | 4 2 | 1 1 | 5 | | 0.006261 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490338 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.490338 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.490338 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.490338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8149 % Double Excitation Contribution : 99.1851 % ||T1||/||T2|| : 0.0906 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 | | 0.026353 | | 7 5 | 1 1 | 11 | | 0.084512 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.425489 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.229291 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.831298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.018054 Printed all double excitations greater than 0.199183 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= 0.314364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264582 7.199643 2 0.316170 8.603414 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= 0.316170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264512 7.197737 2 0.316102 8.601563 Converged root to diff. 0.000068 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.730212159091181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8613 % Double Excitation Contribution : 93.1387 % ||T1||/||T2|| : 0.2714 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 | | 0.061435 | | 7 5 | 1 1 | 11 | | 0.252138 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.230962 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.722990 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.561105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.052388 Printed all double excitations greater than 0.193017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0078 % Double Excitation Contribution : 99.9922 % ||T1||/||T2|| : 0.0088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | -0.006256 | | 4 2 | 1 1 | 5 | | 0.006256 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490176 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.490176 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.490176 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.490176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266503 7.251902 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266429 7.249899 Converged root to diff. 0.000074 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.779884891763373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9847 % Double Excitation Contribution : 93.0153 % ||T1||/||T2|| : 0.2740 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 | | 0.061789 | | 7 5 | 1 1 | 11 | | 0.254468 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.230404 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.722753 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.560629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.052857 Printed all double excitations greater than 0.192889 ******************************************************************************* -------------------------- 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= 0.352546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2163349482 5.8867733946 2 0.2746799253 7.4744209811 3 0.2965071310 8.0683694631 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.829978854725937 @@ 3 2 -108.771633877701134 @@ 3 3 -108.749806671947894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2947 % Double Excitation Contribution (+/-): 3.3359 % / 95.3694 % ||T1||/||T2|| : 0.1145 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 | | -0.083849 | | 7 5 | 1 1 | 11 | | 0.072196 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.210727 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.652439 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.664326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.022757 Printed all double excitations greater than 0.198701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0083 % Double Excitation Contribution (+/-): 32.5232 % / 52.4686 % ||T1||/||T2|| : 0.4202 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 | | 0.383180 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.580605 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.215525 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.563721 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.347193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.077481 Printed all double excitations greater than 0.184382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0776 % Double Excitation Contribution (+/-): 0.0940 % / 99.8284 % ||T1||/||T2|| : 0.0279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | -0.019698 | | 4 2 | 1 1 | 5 | | 0.019698 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493408 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.493409 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.493408 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.493408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.005571 Printed all double excitations greater than 0.199922 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= 0.296507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218619 5.948932 2 0.277350 7.547087 3 0.298791 8.130507 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= 0.298791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218528 5.946445 2 0.277249 7.544320 3 0.298700 8.128039 Converged root to diff. 0.000091 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.747613867846866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2408 % Double Excitation Contribution (+/-): 3.3570 % / 95.4022 % ||T1||/||T2|| : 0.1121 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 | | -0.084301 | | 7 5 | 1 1 | 11 | | 0.067811 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.210480 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.652605 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.664237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.022278 Printed all double excitations greater than 0.198755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4076 % Double Excitation Contribution (+/-): 32.3284 % / 52.2640 % ||T1||/||T2|| : 0.4268 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 | | 0.388264 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.579404 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.215716 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.562049 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.346247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.078505 Printed all double excitations greater than 0.183948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0779 % Double Excitation Contribution (+/-): 0.0939 % / 99.8282 % ||T1||/||T2|| : 0.0279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | -0.019733 | | 4 2 | 1 1 | 5 | | 0.019733 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493367 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.493367 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.493367 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.493367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.005581 Printed all double excitations greater than 0.199922 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= 0.277249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219377 5.969559 2 0.278235 7.571156 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= 0.278235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219338 5.968496 2 0.278197 7.570113 Converged root to diff. 0.000038 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.768117277608852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2241 % Double Excitation Contribution (+/-): 3.3641 % / 95.4117 % ||T1||/||T2|| : 0.1113 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 | | -0.084494 | | 7 5 | 1 1 | 11 | | 0.066325 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.210440 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.652643 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.664196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.022128 Printed all double excitations greater than 0.198772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5523 % Double Excitation Contribution (+/-): 32.2592 % / 52.1884 % ||T1||/||T2|| : 0.4291 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 | | 0.390088 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.578924 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.215831 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.561453 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.345929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.078873 Printed all double excitations greater than 0.183791 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221579 6.029484 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221496 6.027207 Converged root to diff. 0.000084 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.824818025720433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1788 % Double Excitation Contribution (+/-): 3.3785 % / 95.4427 % ||T1||/||T2|| : 0.1092 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 | | -0.084940 | | 7 5 | 1 1 | 11 | | 0.062211 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.210235 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.652801 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.664093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.021715 Printed all double excitations greater than 0.198818 ******************************************************************************* -------------------------- 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= 0.362627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2515651843 6.8454368829 2 0.3042272862 8.2784455727 3 0.3178287520 8.6485602841 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.794748618698662 @@ 4 2 -108.742086516739747 @@ 4 3 -108.728485050949033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8454 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 | 0.495917 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495920 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495920 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3784 % Double Excitation Contribution : 99.6216 % ||T1||/||T2|| : 0.0616 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 | | 0.042349 | | 3 2 | 1 1 | 3 | | 0.042349 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.290436 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.640642 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.640643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.012303 Printed all double excitations greater than 0.199621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3566 % Double Excitation Contribution : 99.6434 % ||T1||/||T2|| : 0.0598 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 | | -0.041373 | | 3 2 | 1 1 | 3 | | -0.041373 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.668724 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.668723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.011943 Printed all double excitations greater than 0.199643 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= 0.317829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252724 6.876961 2 0.305863 8.322964 3 0.319124 8.683795 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= 0.319124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252691 6.876060 2 0.305818 8.321725 3 0.319087 8.682788 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.727227202554218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8761 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 | 0.495921 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495924 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495924 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3922 % Double Excitation Contribution : 99.6078 % ||T1||/||T2|| : 0.0627 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 | | 0.043137 | | 3 2 | 1 1 | 3 | | 0.043137 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.288508 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.639929 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.639929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.012525 Printed all double excitations greater than 0.199607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3555 % Double Excitation Contribution : 99.6445 % ||T1||/||T2|| : 0.0597 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 | | -0.041319 | | 3 2 | 1 1 | 3 | | -0.041319 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.668112 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.668112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.011925 Printed all double excitations greater than 0.199644 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= 0.305818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253028 6.885246 2 0.306291 8.334609 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= 0.306291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253016 6.884920 2 0.306275 8.334162 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.740038966009735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8849 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 | 0.495924 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495926 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495925 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3953 % Double Excitation Contribution : 99.6047 % ||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 | | 0.043316 | | 3 2 | 1 1 | 3 | | 0.043316 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.287588 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.639998 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.639998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.012575 Printed all double excitations greater than 0.199604 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254336 6.920843 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254304 6.919965 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.792009758103703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9200 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 | 0.495929 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495930 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495930 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 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= 0.382204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1730390821 4.7086329462 2 0.2252274134 6.1287496817 3 0.3368483058 9.1661086696 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.873274720873198 @@ 4 2 -108.821086389526727 @@ 4 3 -108.709465497165198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0876 % Double Excitation Contribution (+/-): 0.0445 % / 99.8679 % ||T1||/||T2|| : 0.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.020644 | | 3 2 | 1 1 | 3 | | -0.020644 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493906 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.485239 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.485239 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.493906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.005919 Printed all double excitations greater than 0.199912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2329 % Double Excitation Contribution (+/-): 0.1632 % / 99.6038 % ||T1||/||T2|| : 0.0483 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 | | 0.034000 | | 3 2 | 1 1 | 3 | | -0.034000 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.509372 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.463342 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.463342 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.509372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.009652 Printed all double excitations greater than 0.199767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1308 % Double Excitation Contribution (+/-): 11.1370 % / 87.7322 % ||T1||/||T2|| : 0.1069 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 | | -0.073095 | | 3 2 | 1 1 | 3 | | 0.073095 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.410419 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.346905 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.228247 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.426453 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.426454 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.228248 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.346907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.021268 Printed all double excitations greater than 0.198866 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= 0.336848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174347 4.744219 2 0.226836 6.172519 3 0.338462 9.210021 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= 0.338462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174301 4.742966 2 0.226780 6.171004 3 0.338406 9.208485 Converged root to diff. 0.000056 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.707908188356001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0874 % Double Excitation Contribution (+/-): 0.0445 % / 99.8681 % ||T1||/||T2|| : 0.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.020616 | | 3 2 | 1 1 | 3 | | -0.020616 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493899 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.485274 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.485274 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.493899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.005912 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2332 % Double Excitation Contribution (+/-): 0.1605 % / 99.6063 % ||T1||/||T2|| : 0.0483 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 | | 0.034018 | | 3 2 | 1 1 | 3 | | -0.034018 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.508875 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.464085 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.464085 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.508875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.009657 Printed all double excitations greater than 0.199767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1597 % Double Excitation Contribution (+/-): 11.1483 % / 87.6920 % ||T1||/||T2|| : 0.1083 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 | | -0.074051 | | 3 2 | 1 1 | 3 | | 0.074051 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.406449 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.348938 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.228314 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.426333 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.426334 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.228315 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.348939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.021538 Printed all double excitations greater than 0.198837 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= 0.226780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177346 4.825842 2 0.230491 6.271983 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= 0.230491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177248 4.823176 2 0.230374 6.268784 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= 0.230374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177252 4.823261 2 0.230377 6.268885 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.815936501750613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0870 % Double Excitation Contribution (+/-): 0.0443 % / 99.8687 % ||T1||/||T2|| : 0.0295 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 | | -0.020571 | | 3 2 | 1 1 | 3 | | -0.020571 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493740 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.485496 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.485496 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.493740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.005900 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2344 % Double Excitation Contribution (+/-): 0.1542 % / 99.6114 % ||T1||/||T2|| : 0.0485 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 | | 0.034104 | | 3 2 | 1 1 | 3 | | -0.034104 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.507701 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.465811 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.465811 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.507701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.009682 Printed all double excitations greater than 0.199765 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178623 4.860574 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178588 4.859622 Converged root to diff. 0.000035 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.867725956878644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0870 % Double Excitation Contribution (+/-): 0.0442 % / 99.8688 % ||T1||/||T2|| : 0.0295 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 | | -0.020560 | | 3 2 | 1 1 | 3 | | -0.020560 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493683 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.485575 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.485575 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.493683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.005898 Printed all double excitations greater than 0.199913 ******************************************************************************* -------------------------- 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= 0.608980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0588524665 1.6014570786 2 0.1106202481 3.0101300717 3 0.4035849446 10.9821049888 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.987461336429902 @@ 5 2 -108.935693554891529 @@ 5 3 -108.642728858367917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0875 % Double Excitation Contribution : 2.9125 % ||T1||/||T2|| : 5.7736 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 | | 0.222342 | | 6 2 | 1 1 | 13 | | -0.672987 | | 7 3 | 1 1 | 16 | | -0.672987 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.036763 | | 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.036286 | | 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.036286 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.036763 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.062561 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9375 % Double Excitation Contribution : 3.0625 % ||T1||/||T2|| : 5.6261 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 | | -0.695456 | | 7 3 | 1 1 | 16 | | 0.695456 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039230 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039230 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.035993 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.076771 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.035993 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.076771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.196914 Printed all double excitations greater than 0.035000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3686 % Double Excitation Contribution : 7.6314 % ||T1||/||T2|| : 3.4790 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 | | 0.921240 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.134693 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.069225 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.056388 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.056388 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.069225 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.086919 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.086919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.192217 Printed all double excitations greater than 0.055250 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= 0.403585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135233 3.679890 2 0.138548 3.770087 3 0.431383 11.738533 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= 0.431383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130595 3.553684 2 0.132513 3.605865 3 0.427920 11.644307 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= 0.427920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131623 3.581656 2 0.132856 3.615191 3 0.428356 11.656162 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= 0.428356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131504 3.578399 2 0.132817 3.614122 3 0.428307 11.654814 Converged root to diff. 0.000050 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.618007263042131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0526 % Double Excitation Contribution : 2.9474 % ||T1||/||T2|| : 5.7383 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 | | 0.338008 | | 6 2 | 1 1 | 13 | | -0.648763 | | 7 3 | 1 1 | 16 | | -0.648763 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.037025 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.038575 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.038575 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.064108 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197031 Printed all double excitations greater than 0.034336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7881 % Double Excitation Contribution : 3.2119 % ||T1||/||T2|| : 5.4895 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 | | -0.694734 | | 7 3 | 1 1 | 16 | | 0.694734 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039608 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039608 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.036714 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.076554 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.036714 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.076554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196762 Printed all double excitations greater than 0.035843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8877 % Double Excitation Contribution : 8.1123 % ||T1||/||T2|| : 3.3656 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 | | 0.892682 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.139515 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.074516 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.074516 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.094772 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.094772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9195 Printed all single excitations greater than 0.191716 Printed all double excitations greater than 0.056964 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= 0.132817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155628 4.234860 2 0.191142 5.201238 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= 0.191142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151979 4.135571 2 0.182639 4.969862 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= 0.182639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152532 4.150613 2 0.183952 5.005580 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= 0.183952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152450 4.148383 2 0.183749 5.000065 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= 0.183749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152463 4.148728 2 0.183776 5.000804 Converged root to diff. -0.000027 for root 2 in 6 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.862537636687406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6206 % Double Excitation Contribution : 3.3794 % ||T1||/||T2|| : 5.3470 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 | | -0.693928 | | 7 3 | 1 1 | 16 | | 0.693928 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039855 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.042506 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.042506 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039855 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.037121 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.076021 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.037121 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.076021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8159 % Double Excitation Contribution : 3.1841 % ||T1||/||T2|| : 5.5142 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 | | 0.449572 | | 6 2 | 1 1 | 13 | | -0.613782 | | 7 3 | 1 1 | 16 | | -0.613782 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.048887 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.041080 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.041080 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063407 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196790 Printed all double excitations greater than 0.035688 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154435 4.202395 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154315 4.199129 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154322 4.199324 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.891991479631741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6041 % Double Excitation Contribution : 3.3959 % ||T1||/||T2|| : 5.3336 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 | | -0.693848 | | 7 3 | 1 1 | 16 | | 0.693848 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039875 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.043437 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.043437 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039875 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.037146 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.075951 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.037146 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.075951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.196575 Printed all double excitations greater than 0.036856 ******************************************************************************* -------------------------- 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= 0.260745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0246878249 0.6717898900 2 0.0843424415 2.2950745796 3 0.2481850552 6.7534588926 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.021625978016061 @@ 5 2 -108.961971361513079 @@ 5 3 -108.798128747751832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4867 % Double Excitation Contribution (+/-): 0.1195 % / 0.3937 % ||T1||/||T2|| : 13.9223 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 | | 0.696338 | | 7 3 | 1 1 | 16 | | 0.696338 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014777 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.2951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5114 % Double Excitation Contribution (+/-): 0.0767 % / 0.4119 % ||T1||/||T2|| : 14.2710 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 | | -0.702995 | | 7 3 | 1 1 | 16 | | 0.702995 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014808 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1052 % Double Excitation Contribution (+/-): 0.1123 % / 0.7825 % ||T1||/||T2|| : 10.5240 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 | | 0.976639 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.019345 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.030116 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.030116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018919 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= 0.248185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.024717 0.672589 2 0.084909 2.310492 3 0.248445 6.760532 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= 0.248445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.024717 0.672579 2 0.084898 2.310179 3 0.248440 6.760390 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.797874037146130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4870 % Double Excitation Contribution (+/-): 0.1194 % / 0.3937 % ||T1||/||T2|| : 13.9254 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 | | 0.696301 | | 7 3 | 1 1 | 16 | | 0.696301 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014776 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.3102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5109 % Double Excitation Contribution (+/-): 0.0766 % / 0.4125 % ||T1||/||T2|| : 14.2639 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 | | -0.702986 | | 7 3 | 1 1 | 16 | | 0.702986 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014805 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.013987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1051 % Double Excitation Contribution (+/-): 0.1123 % / 0.7827 % ||T1||/||T2|| : 10.5233 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 | | 0.976608 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.019343 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.030132 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.030132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018920 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= 0.084898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025075 0.682331 2 0.091407 2.487299 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= 0.091407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025065 0.682049 2 0.091181 2.481171 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= 0.091181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025065 0.682059 2 0.091189 2.481384 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.955124632209206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4901 % Double Excitation Contribution (+/-): 0.1181 % / 0.3918 % ||T1||/||T2|| : 13.9686 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 | | 0.695854 | | 7 3 | 1 1 | 16 | | 0.695854 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014624 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.4814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5068 % Double Excitation Contribution (+/-): 0.0749 % / 0.4183 % ||T1||/||T2|| : 14.2035 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 | | -0.702880 | | 7 3 | 1 1 | 16 | | 0.702880 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014786 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014046 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.025065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025200 0.685725 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.025200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025200 0.685719 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.021114093992352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4911 % Double Excitation Contribution (+/-): 0.1177 % / 0.3912 % ||T1||/||T2|| : 13.9815 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 | | 0.695711 | | 7 3 | 1 1 | 16 | | 0.695711 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014575 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014268 ******************************************************************************* -------------------------- 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= 0.559934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1447128533 3.9378370504 2 0.2754433984 7.4951961428 3 0.4928732606 13.4117636597 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.901600949697084 @@ 6 2 -108.770870404536737 @@ 6 3 -108.553440542412986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9683 % Double Excitation Contribution : 4.0317 % ||T1||/||T2|| : 4.8789 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 | | 0.977219 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074090 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.092025 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.045862 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.041652 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.049108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5050 % Double Excitation Contribution : 3.4950 % ||T1||/||T2|| : 5.2548 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 | | 0.977559 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.056185 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.067866 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.045136 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.041062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196474 Printed all double excitations greater than 0.037390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5700 % Double Excitation Contribution : 65.4300 % ||T1||/||T2|| : 0.7269 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 | | 0.570334 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.613925 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.247537 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.162176 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.391624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.117592 Printed all double excitations greater than 0.161778 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= 0.492873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149700 4.073550 2 0.280152 7.623319 3 0.496830 13.519429 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= 0.496830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149430 4.066192 2 0.279893 7.616276 3 0.496610 13.513434 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= 0.496610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149444 4.066587 2 0.279907 7.616656 3 0.496624 13.513833 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.549689575510115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8288 % Double Excitation Contribution : 4.1712 % ||T1||/||T2|| : 4.7931 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 | | 0.976456 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074673 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.095765 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.048292 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.041179 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.050323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4899 % Double Excitation Contribution : 3.5101 % ||T1||/||T2|| : 5.2430 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 | | 0.977373 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.055890 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.067752 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.044767 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.040943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196459 Printed all double excitations greater than 0.037470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3568 % Double Excitation Contribution : 64.6432 % ||T1||/||T2|| : 0.7396 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 | | 0.576291 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.609640 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.243691 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.391252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.118923 Printed all double excitations greater than 0.160802 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= 0.279907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161422 4.392503 2 0.291758 7.939146 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= 0.291758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160885 4.377912 2 0.291216 7.924385 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= 0.291216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160909 4.378554 2 0.291240 7.925042 Converged root to diff. -0.000024 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.755073858533549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4887 % Double Excitation Contribution : 4.5113 % ||T1||/||T2|| : 4.6007 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 | | 0.974541 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.075908 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.104394 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.053678 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.053296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.042480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4518 % Double Excitation Contribution : 3.5482 % ||T1||/||T2|| : 5.2137 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 | | 0.976870 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.055047 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.067218 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.043770 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.040561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037673 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166214 4.522918 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166021 4.517651 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166028 4.517838 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.880286301540650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3429 % Double Excitation Contribution : 4.6571 % ||T1||/||T2|| : 4.5247 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 | | 0.973684 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076330 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.107923 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.055813 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.054552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195287 Printed all double excitations greater than 0.043161 ******************************************************************************* -------------------------- 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= 0.580970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1049418796 2.8556138061 2 0.2346056288 6.3839439043 3 0.5041370571 13.7182671549 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.941371923343524 @@ 6 2 -108.811708174123240 @@ 6 3 -108.542176745877597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1025 % Double Excitation Contribution (+/-): 0.1597 % / 0.7378 % ||T1||/||T2|| : 10.5079 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 | | 0.988600 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027649 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022037 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.020978 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.031456 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.020914 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.020382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1809 % Double Excitation Contribution (+/-): 0.0851 % / 0.7340 % ||T1||/||T2|| : 11.0037 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 | | 0.986244 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028706 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.023874 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.026728 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.019359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7529 % Double Excitation Contribution (+/-): 9.0927 % / 75.1545 % ||T1||/||T2|| : 0.4324 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 | | -0.111721 | | 6 1 | 1 1 | 1 | | 0.371806 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.630207 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.257591 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.535621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.079380 Printed all double excitations greater than 0.183572 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= 0.504137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109890 2.990255 2 0.239045 6.504738 3 0.509852 13.873786 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= 0.509852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109556 2.981165 2 0.238741 6.496473 3 0.509457 13.863022 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= 0.509457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109579 2.981793 2 0.238762 6.497035 3 0.509487 13.863846 Converged root to diff. -0.000030 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.536826813182273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0892 % Double Excitation Contribution (+/-): 0.1567 % / 0.7541 % ||T1||/||T2|| : 10.4306 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 | | 0.988398 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027246 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022222 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.021635 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032574 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.020826 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.019898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1802 % Double Excitation Contribution (+/-): 0.0846 % / 0.7352 % ||T1||/||T2|| : 10.9992 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 | | 0.986190 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028511 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.023940 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.026551 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.019263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8043 % Double Excitation Contribution (+/-): 8.6341 % / 73.5616 % ||T1||/||T2|| : 0.4654 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 | | -0.111997 | | 6 1 | 1 1 | 1 | | 0.399295 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.617172 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.250891 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.539077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.084390 Printed all double excitations greater than 0.181324 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= 0.238762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121781 3.313834 2 0.250303 6.811103 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= 0.250303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121379 3.302903 2 0.249918 6.800618 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= 0.249918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121393 3.303271 2 0.249931 6.800969 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.796382792132547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0563 % Double Excitation Contribution (+/-): 0.1487 % / 0.7950 % ||T1||/||T2|| : 10.2452 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 | | 0.987827 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026135 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022635 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023199 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.035160 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.020502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1793 % Double Excitation Contribution (+/-): 0.0832 % / 0.7375 % ||T1||/||T2|| : 10.9933 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 | | 0.985979 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027887 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.024031 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.025990 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.018909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018118 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125478 3.414422 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125361 3.411240 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125364 3.411331 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.920949685799428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0462 % Double Excitation Contribution (+/-): 0.1458 % / 0.8080 % ||T1||/||T2|| : 10.1904 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 | | 0.987607 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025722 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022745 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023694 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.035911 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.020344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019532 ******************************************************************************* -------------------------- 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= 0.559934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1447128533 3.9378370504 2 0.2754433984 7.4951961428 3 0.4928732606 13.4117636597 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.901600949697084 @@ 7 2 -108.770870404536737 @@ 7 3 -108.553440542412986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9683 % Double Excitation Contribution : 4.0317 % ||T1||/||T2|| : 4.8789 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 | | 0.977219 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074090 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.045862 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.092025 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.041652 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.049108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5050 % Double Excitation Contribution : 3.4950 % ||T1||/||T2|| : 5.2548 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 | | 0.977559 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.056185 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.067866 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.045136 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.041062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196474 Printed all double excitations greater than 0.037390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5700 % Double Excitation Contribution : 65.4300 % ||T1||/||T2|| : 0.7269 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 | | 0.570334 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.247537 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.613925 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.162176 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.391624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.117592 Printed all double excitations greater than 0.161778 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= 0.492873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149700 4.073550 2 0.280152 7.623319 3 0.496830 13.519429 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= 0.496830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149430 4.066192 2 0.279893 7.616276 3 0.496610 13.513434 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= 0.496610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149444 4.066587 2 0.279907 7.616656 3 0.496624 13.513833 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.549689575510115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8288 % Double Excitation Contribution : 4.1712 % ||T1||/||T2|| : 4.7931 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 | | 0.976456 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074673 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.048292 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.095765 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.041179 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.050323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4899 % Double Excitation Contribution : 3.5101 % ||T1||/||T2|| : 5.2430 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 | | 0.977373 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.055890 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.067752 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.044767 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.040943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196459 Printed all double excitations greater than 0.037470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3568 % Double Excitation Contribution : 64.6432 % ||T1||/||T2|| : 0.7396 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 | | 0.576291 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.243691 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.609640 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.391252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.118923 Printed all double excitations greater than 0.160802 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= 0.279907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161422 4.392503 2 0.291758 7.939146 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= 0.291758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160885 4.377912 2 0.291216 7.924385 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= 0.291216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160909 4.378554 2 0.291240 7.925042 Converged root to diff. -0.000024 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.755073858533535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4887 % Double Excitation Contribution : 4.5113 % ||T1||/||T2|| : 4.6007 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 | | 0.974541 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.075908 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.053678 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.104394 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.053296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.042480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4518 % Double Excitation Contribution : 3.5482 % ||T1||/||T2|| : 5.2137 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 | | 0.976870 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.055047 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.067218 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.043770 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.040561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037673 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166214 4.522918 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166021 4.517651 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166028 4.517838 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.880286301540650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3429 % Double Excitation Contribution : 4.6571 % ||T1||/||T2|| : 4.5247 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 | | 0.973684 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076330 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.055813 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.107923 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.054552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195287 Printed all double excitations greater than 0.043161 ******************************************************************************* -------------------------- 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= 0.580970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1049418796 2.8556138061 2 0.2346056288 6.3839439043 3 0.5041370571 13.7182671549 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.941371923343524 @@ 7 2 -108.811708174123240 @@ 7 3 -108.542176745877597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1025 % Double Excitation Contribution (+/-): 0.1597 % / 0.7378 % ||T1||/||T2|| : 10.5079 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 | | 0.988600 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027649 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022037 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.031456 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.020978 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.020914 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1809 % Double Excitation Contribution (+/-): 0.0851 % / 0.7340 % ||T1||/||T2|| : 11.0037 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 | | 0.986244 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028706 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.023874 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.026728 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.019359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7529 % Double Excitation Contribution (+/-): 9.0927 % / 75.1545 % ||T1||/||T2|| : 0.4324 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 | | -0.111721 | | 7 1 | 1 1 | 1 | | 0.371806 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.257591 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.630207 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.535621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.079380 Printed all double excitations greater than 0.183572 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= 0.504137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109890 2.990255 2 0.239045 6.504738 3 0.509852 13.873786 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= 0.509852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109556 2.981165 2 0.238741 6.496473 3 0.509457 13.863022 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= 0.509457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109579 2.981793 2 0.238762 6.497035 3 0.509487 13.863846 Converged root to diff. -0.000030 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.536826813182273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0892 % Double Excitation Contribution (+/-): 0.1567 % / 0.7541 % ||T1||/||T2|| : 10.4306 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 | | 0.988398 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027246 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022222 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032574 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.021635 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.020826 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.019898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1802 % Double Excitation Contribution (+/-): 0.0846 % / 0.7352 % ||T1||/||T2|| : 10.9992 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 | | 0.986190 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028511 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.023940 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.026551 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.019263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8043 % Double Excitation Contribution (+/-): 8.6341 % / 73.5616 % ||T1||/||T2|| : 0.4654 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 | | -0.111997 | | 7 1 | 1 1 | 1 | | 0.399295 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.250891 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.617172 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.539077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.084390 Printed all double excitations greater than 0.181324 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= 0.238762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121781 3.313834 2 0.250303 6.811103 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= 0.250303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121379 3.302903 2 0.249918 6.800618 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= 0.249918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121393 3.303271 2 0.249931 6.800969 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.796382792132547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0563 % Double Excitation Contribution (+/-): 0.1487 % / 0.7950 % ||T1||/||T2|| : 10.2452 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 | | 0.987827 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026135 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022635 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.035160 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023199 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.020502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1793 % Double Excitation Contribution (+/-): 0.0832 % / 0.7375 % ||T1||/||T2|| : 10.9933 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 | | 0.985979 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027887 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.024031 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.025990 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.018909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018118 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125478 3.414422 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125361 3.411240 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125364 3.411331 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.920949685799428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0462 % Double Excitation Contribution (+/-): 0.1458 % / 0.8080 % ||T1||/||T2|| : 10.1904 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 | | 0.987607 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025722 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022745 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.035911 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023694 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.020344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019532 ******************************************************************************* -------------------------- 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= 0.888822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0084309537 0.2294179196 2 0.0422469118 1.1495969473 3 0.7124554627 19.3868993287 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.037882849292970 @@ 8 2 -109.004066891215103 @@ 8 3 -108.333858340240070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.2294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3351 % Double Excitation Contribution : 1.6649 % ||T1||/||T2|| : 7.6853 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 | | -0.700620 | | 7 2 | 1 1 | 3 | | 0.700620 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.025915 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.025915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.1496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0693 % Double Excitation Contribution : 2.9307 % ||T1||/||T2|| : 5.7551 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 | | 0.696307 | | 7 2 | 1 1 | 3 | | 0.696307 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.075709 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.075709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197047 Printed all double excitations greater than 0.034239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4805 % Double Excitation Contribution : 99.5195 % ||T1||/||T2|| : 0.0695 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 | | 0.030810 | | 7 2 | 1 1 | 3 | | 0.030810 | | 8 1 | 1 2 | 2 | | 0.051862 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.690691 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.690702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.013863 Printed all double excitations greater than 0.199519 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= 0.712455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065509 1.782583 2 0.092466 2.516137 3 0.743201 20.223523 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= 0.743201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.058150 1.582333 2 0.085887 2.337110 3 0.738765 20.102822 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= 0.738765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059259 1.612532 2 0.086877 2.364055 3 0.739424 20.120742 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= 0.739424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059097 1.608118 2 0.086732 2.360111 3 0.739326 20.118086 Converged root to diff. 0.000098 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.306987713885349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4243 % Double Excitation Contribution : 1.5757 % ||T1||/||T2|| : 7.9033 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 | | -0.700689 | | 7 2 | 1 1 | 3 | | 0.700689 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007317 | | 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | -0.007555 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007317 | | 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | 0.007555 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005812 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005812 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.008062 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.008062 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012748 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012748 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.011902 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.006545 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.007202 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014001 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015942 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015491 | | 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | -0.005615 | | 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | 0.005385 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015942 | | 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | -0.005385 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | 0.005615 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.011902 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009701 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.007202 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.006545 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009701 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014001 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015491 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013238 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022224 | | 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | -0.006784 | | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.005043 | | 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | -0.022224 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.005588 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005885 | | 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | -0.005506 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006663 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.006134 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.006784 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.009568 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.006232 | | 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | 0.005089 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006282 | | 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | -0.008457 | | 6 1 1 3 | 1 5 2 1 | 4 10 | 300 | 0.005151 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.007437 | | 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | 0.007437 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024294 | | 2 1 5 3 | 2 4 1 1 | 15 9 | 296 | 0.005151 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024294 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006282 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | 0.005231 | | 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | 0.008457 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.008285 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013238 | | 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | -0.006784 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.006784 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.005043 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.006134 | | 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | -0.022224 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022224 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.005588 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005885 | | 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | 0.005506 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006663 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.009568 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.006232 | | 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | -0.005089 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006282 | | 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | -0.008457 | | 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | 0.007437 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.007437 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024294 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006282 | | 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | -0.008457 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024294 | | 7 6 1 5 | 1 1 1 1 | 1 11 | 507 | 0.005151 | | 7 6 1 5 | 3 1 1 1 | 3 11 | 509 | -0.005151 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | -0.005231 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.008285 | | 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | -0.007449 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.022095 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.019267 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014001 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007186 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.011535 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.007383 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006792 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.006507 | | 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | -0.011902 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.006327 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.006984 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008664 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018816 | | 6 1 3 1 | 2 5 1 2 | 7 10 | 639 | 0.005059 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006852 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.007082 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.009626 | | 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | -0.011902 | | 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | 0.007449 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014001 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.006984 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.006327 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008664 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.022095 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007186 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.011535 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006792 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.006507 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006852 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.009626 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.019267 | | 7 5 2 5 | 2 3 1 1 | 4 17 | 699 | -0.005059 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018816 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.007082 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.007383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.005021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.3601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0441 % Double Excitation Contribution : 2.9559 % ||T1||/||T2|| : 5.7298 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 | | 0.695999 | | 7 2 | 1 1 | 3 | | 0.695999 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.034921 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.076647 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.034921 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.076647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197022 Printed all double excitations greater than 0.034386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4816 % Double Excitation Contribution : 99.5184 % ||T1||/||T2|| : 0.0696 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 | | 0.029497 | | 7 2 | 1 1 | 3 | | 0.029497 | | 8 1 | 1 2 | 2 | | 0.053813 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.688088 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.688089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.013880 Printed all double excitations greater than 0.199518 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= 0.086732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137083 3.730209 2 0.158292 4.307339 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= 0.158292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132611 3.608526 2 0.154075 4.192584 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= 0.154075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132885 3.615976 2 0.154332 4.199596 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= 0.154332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132868 3.615532 2 0.154317 4.199178 Converged root to diff. 0.000015 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.891996859018406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1055 % Double Excitation Contribution : 1.8945 % ||T1||/||T2|| : 7.1961 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 | | -0.698951 | | 7 2 | 1 1 | 3 | | 0.698951 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008129 | | 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | -0.007657 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008129 | | 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | 0.007657 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005723 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005723 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.012920 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.005858 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.012920 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.005858 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013183 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013183 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012117 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025647 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.023539 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.007553 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014226 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016726 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015951 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016726 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012117 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009926 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.023539 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.007553 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025647 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009926 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014226 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015951 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013527 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022681 | | 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | -0.007206 | | 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | -0.022681 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.005804 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005575 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006762 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.006264 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.007206 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.009736 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.006235 | | 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | 0.006848 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006369 | | 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | -0.008304 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008394 | | 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | 0.008394 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024770 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024770 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006369 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | 0.005728 | | 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | 0.008304 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.008481 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013527 | | 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | -0.007206 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.007206 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.006264 | | 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | -0.022681 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022681 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.005804 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005575 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006762 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.009736 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.006235 | | 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | -0.006848 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006369 | | 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | -0.008304 | | 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | 0.008394 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008394 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024770 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006369 | | 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | -0.008304 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024770 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | -0.005728 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.008481 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.014631 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020057 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014226 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007286 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.011705 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.007625 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007042 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.006522 | | 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | -0.012117 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009795 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.006541 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.011903 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008808 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019281 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006805 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.007032 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.009864 | | 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | -0.012117 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014226 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.011903 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009795 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008808 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.006541 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.014631 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007286 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.011705 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007042 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.006522 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006805 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.009864 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020057 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019281 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.007032 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.007625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.005506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6035 % Double Excitation Contribution : 3.3965 % ||T1||/||T2|| : 5.3331 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 | | 0.693848 | | 7 2 | 1 1 | 3 | | 0.693848 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.037149 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.075957 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.037149 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.075957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036859 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134257 3.653313 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134172 3.650998 Converged root to diff. 0.000085 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.912142078954233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0950 % Double Excitation Contribution : 1.9050 % ||T1||/||T2|| : 7.1758 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 | | -0.698897 | | 7 2 | 1 1 | 3 | | 0.698897 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008146 | | 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | -0.007658 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008146 | | 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | 0.007658 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005720 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005720 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.013013 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.005882 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.013013 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.005882 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013188 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013188 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012119 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025986 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.005556 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.023829 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.007625 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014228 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016733 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015951 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016733 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012119 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009929 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.023829 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.007625 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025986 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009929 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.005556 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014228 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015951 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013531 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022685 | | 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | -0.007214 | | 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | -0.022685 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.005806 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005570 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006762 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.006266 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.007214 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.009738 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.006234 | | 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | 0.006883 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006369 | | 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | -0.008298 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008409 | | 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | 0.008409 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024775 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024775 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006369 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | 0.005738 | | 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | 0.008298 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.008485 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013531 | | 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | -0.007214 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.007214 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.006266 | | 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | -0.022685 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022685 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.005806 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005570 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006762 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.009738 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.006234 | | 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | -0.006883 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006369 | | 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | -0.008298 | | 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | 0.008409 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008409 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024775 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006369 | | 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | -0.008298 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024775 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | -0.005738 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.008485 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.014481 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020064 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014228 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007287 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.011705 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.007626 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007047 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.006521 | | 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | -0.012119 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.010106 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.006617 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.012263 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008810 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019282 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006801 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.007029 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.009868 | | 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | -0.012119 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014228 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.012263 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.010106 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008810 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.006617 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.014481 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007287 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.011705 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007047 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.006521 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006801 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.009868 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020064 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019282 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.007029 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.007626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198086 Printed all double excitations greater than 0.005521 ******************************************************************************* -------------------------- 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= 0.714657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0489789312 1.3327845145 2 0.0808451394 2.1999081486 3 0.6086270610 16.5615847985 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.997334871786350 @@ 8 2 -108.965468663605904 @@ 8 3 -108.437686741926456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5272 % Double Excitation Contribution (+/-): 0.0867 % / 0.3861 % ||T1||/||T2|| : 14.5089 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 | | 0.703449 | | 7 2 | 1 1 | 3 | | 0.703449 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004283 | | 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004095 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004283 | | 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004095 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003159 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003159 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.007705 | | 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003024 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.007705 | | 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003024 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007220 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007220 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009080 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004844 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008406 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004844 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005350 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006891 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009080 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005350 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008406 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006797 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011597 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003586 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002780 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007187 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003154 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002859 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003544 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003357 | | 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003103 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003188 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003112 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004744 | | 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003380 | | 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004660 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004899 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003256 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004075 | | 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004264 | | 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004733 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003858 | | 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.004064 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003495 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005470 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.009325 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013576 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002886 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012368 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003086 | | 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003988 | | 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004302 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006797 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003586 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003188 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002780 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007187 | | 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003103 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011597 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003154 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002859 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003544 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003357 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003112 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004744 | | 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003380 | | 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004660 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003858 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004899 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003086 | | 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003988 | | 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.004064 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.009325 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013576 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002886 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003495 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012368 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003256 | | 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004264 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004075 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005470 | | 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004733 | | 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004302 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003291 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.007937 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009929 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007218 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003772 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004908 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006068 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003924 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003658 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003383 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005462 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006209 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005257 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004542 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006279 | | 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003487 | | 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003629 | | 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005081 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005462 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006209 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003291 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007218 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006891 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005257 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004542 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.007937 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003772 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004908 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006068 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003658 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003383 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005081 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009929 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003487 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006279 | | 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003629 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199527 Printed all double excitations greater than 0.002750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.1999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0625 % Double Excitation Contribution (+/-): 0.1014 % / 0.8361 % ||T1||/||T2|| : 10.2795 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 | | -0.702522 | | 7 2 | 1 1 | 3 | | 0.702522 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.020465 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.039665 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.020465 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.039665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0501 % Double Excitation Contribution (+/-): 0.5065 % / 98.4433 % ||T1||/||T2|| : 0.1030 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 | | 0.026405 | | 8 1 | 1 2 | 2 | | -0.096876 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690899 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.020495 Printed all double excitations greater than 0.198947 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= 0.608627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.061080 1.662083 2 0.092794 2.525063 3 0.615223 16.741065 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= 0.615223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.060439 1.644638 2 0.092147 2.507441 3 0.614836 16.730543 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= 0.614836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.060476 1.645641 2 0.092184 2.508441 3 0.614859 16.731157 Converged root to diff. -0.000023 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.431455072756251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5242 % Double Excitation Contribution (+/-): 0.0832 % / 0.3925 % ||T1||/||T2|| : 14.4631 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 | | 0.703323 | | 7 2 | 1 1 | 3 | | 0.703323 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004370 | | 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004100 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004370 | | 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004100 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003158 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003158 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.008122 | | 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003130 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.008122 | | 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003130 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007260 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007260 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003096 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010127 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004882 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008422 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004882 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005377 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006533 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010127 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003096 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005377 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008422 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006819 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011627 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003610 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002839 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007211 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003175 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002837 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003555 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003364 | | 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003114 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003217 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003162 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004755 | | 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003391 | | 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004871 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004892 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003264 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004076 | | 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004253 | | 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004746 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003941 | | 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.004141 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003527 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005484 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.008574 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013699 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002904 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012394 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003091 | | 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003987 | | 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004324 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006819 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003610 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003217 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002839 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007211 | | 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003114 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011627 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003175 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002837 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003555 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003364 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003162 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004755 | | 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003391 | | 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004871 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003941 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004892 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003091 | | 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003987 | | 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.004141 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.008574 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013699 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002904 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003527 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012394 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003264 | | 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004253 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004076 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005484 | | 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004746 | | 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004324 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003074 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.007247 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009951 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007234 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003778 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004911 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006078 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003943 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003682 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003383 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005478 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006228 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004113 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004555 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006310 | | 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003491 | | 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003626 | | 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005099 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005478 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006228 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003074 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007234 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006533 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004113 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004555 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.007247 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003778 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004911 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006078 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003682 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003383 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005099 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009951 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003491 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006310 | | 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003626 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.002759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0612 % Double Excitation Contribution (+/-): 0.0978 % / 0.8410 % ||T1||/||T2|| : 10.2722 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 | | -0.702414 | | 7 2 | 1 1 | 3 | | 0.702414 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.020338 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.039413 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.020338 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.039413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0688 % Double Excitation Contribution (+/-): 0.5099 % / 98.4214 % ||T1||/||T2|| : 0.1039 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 | | 0.026845 | | 8 1 | 1 2 | 2 | | -0.097691 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690608 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.020676 Printed all double excitations greater than 0.198928 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= 0.092184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091150 2.480316 2 0.123679 3.365490 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= 0.123679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090012 2.449344 2 0.122475 3.332707 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= 0.122475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090055 2.450533 2 0.122520 3.333946 Converged root to diff. -0.000046 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.923793545925221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5075 % Double Excitation Contribution (+/-): 0.0752 % / 0.4173 % ||T1||/||T2|| : 14.2145 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 | | 0.702901 | | 7 2 | 1 1 | 3 | | 0.702901 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004667 | | 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004090 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004667 | | 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004090 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003170 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003170 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009281 | | 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003430 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009281 | | 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003430 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007380 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007380 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005902 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.012654 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004962 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008402 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004962 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005485 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005518 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.012654 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005902 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005485 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008402 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006869 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011671 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003659 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002963 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007265 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003215 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003579 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003374 | | 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003139 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003288 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003281 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004777 | | 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003413 | | 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.005455 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004878 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003283 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004076 | | 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004216 | | 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004773 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.004170 | | 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.004329 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003604 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005515 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.006447 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013881 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002925 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012421 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003103 | | 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003982 | | 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004378 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006869 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003659 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003288 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002963 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007265 | | 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003139 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011671 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003215 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003579 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003374 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003281 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004777 | | 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003413 | | 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.005455 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.004170 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004878 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003103 | | 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003982 | | 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.004329 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.006447 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013881 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002925 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003604 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012421 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003283 | | 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004216 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004076 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005515 | | 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004773 | | 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004378 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005327 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009899 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007256 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003783 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004885 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006066 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003958 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003748 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003376 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005515 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006261 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.005138 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004585 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006322 | | 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003498 | | 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003613 | | 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005144 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005515 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006261 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007256 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005518 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.005138 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004585 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005327 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003783 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004885 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006066 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003748 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003376 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005144 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009899 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003498 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006322 | | 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003613 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.002807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0604 % Double Excitation Contribution (+/-): 0.0892 % / 0.8504 % ||T1||/||T2|| : 10.2677 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 | | -0.702071 | | 7 2 | 1 1 | 3 | | 0.702071 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.019596 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.038169 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.019596 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.038169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019387 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.090055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091226 2.482389 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.091226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091186 2.481287 Converged root to diff. 0.000040 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.955128182872542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5067 % Double Excitation Contribution (+/-): 0.0749 % / 0.4184 % ||T1||/||T2|| : 14.2023 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 | | 0.702880 | | 7 2 | 1 1 | 3 | | 0.702880 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004679 | | 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004089 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004679 | | 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004089 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003170 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003170 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009327 | | 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003444 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009327 | | 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003444 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007383 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007383 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006009 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.012747 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004962 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008396 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004962 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005489 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005474 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.012747 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006009 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005489 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008396 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006870 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011671 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003659 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002965 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007266 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003216 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003580 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003374 | | 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003140 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003291 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003284 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004777 | | 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003413 | | 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.005480 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004876 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003283 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004076 | | 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004214 | | 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004774 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.004178 | | 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.004334 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003607 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005517 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.006369 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013875 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002923 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012420 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003103 | | 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003981 | | 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004381 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006870 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003659 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003291 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002965 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007266 | | 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003140 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011671 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003216 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003580 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003374 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003284 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004777 | | 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003413 | | 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.005480 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.004178 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004876 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003103 | | 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003981 | | 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.004334 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.006369 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013875 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002923 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003607 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012420 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003283 | | 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004214 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004076 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005517 | | 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004774 | | 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004381 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005260 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009891 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007257 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003784 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004883 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006064 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003956 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003752 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003376 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005516 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006261 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.005258 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004587 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006319 | | 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003497 | | 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003611 | | 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005146 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005516 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006261 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007257 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005474 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.005258 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004587 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005260 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003784 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004883 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006064 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003752 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003376 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005146 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009891 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003497 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006319 | | 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003611 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.002809 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.5262112883 Total MP2 energy: -109.1285090717 Total CC2 energy: -109.1810602745 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6022408 | 16.38781 | 132176.580 | 80.94 | | ^1Ag | 2 | 0.7254680 | 19.74099 | 159221.818 | 25.93 | | ^1Ag | 3 | 0.7609138 | 20.70552 | 167001.270 | 24.30 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5466432 | 14.87492 | 119974.312 | 94.54 | | ^3Ag | 2 | 0.7693712 | 20.93566 | 168857.469 | 39.09 | | ^3Ag | 3 | 0.7695892 | 20.94159 | 168905.304 | 43.71 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4686179 | 12.75174 | 102849.749 | 75.12 | | ^1B3u | 2 | 0.8759923 | 23.83696 | 192258.082 | 52.52 | | ^1B3u | 3 | 0.9115604 | 24.80482 | 200064.388 | 0.04 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4072206 | 11.08104 | 89374.597 | 94.40 | | ^3B3u | 2 | 0.8424612 | 22.92454 | 184898.865 | 69.30 | | ^3B3u | 3 | 0.9115544 | 24.80466 | 200063.070 | 0.30 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4686170 | 12.75172 | 102849.550 | 75.12 | | ^1B2u | 2 | 0.8759922 | 23.83696 | 192258.070 | 52.52 | | ^1B2u | 3 | 0.9115604 | 24.80482 | 200064.389 | 0.04 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4072187 | 11.08099 | 89374.180 | 94.40 | | ^3B2u | 2 | 0.8424602 | 22.92451 | 184898.646 | 69.30 | | ^3B2u | 3 | 0.9115619 | 24.80486 | 200064.703 | 0.57 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7609139 | 20.70552 | 167001.287 | 14.08 | | ^1B1g | 2 | 0.7670738 | 20.87314 | 168353.235 | 13.25 | | ^1B1g | 3 | 0.8210340 | 22.34147 | 180196.123 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7662690 | 20.85124 | 168176.600 | 37.89 | | ^3B1g | 2 | 0.7693709 | 20.93565 | 168857.397 | 39.09 | | ^3B1g | 3 | 0.8210328 | 22.34144 | 180195.860 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2977944 | 8.10340 | 65358.311 | 97.17 | | ^1B1u | 2 | 0.3546556 | 9.65067 | 77837.906 | 95.84 | | ^1B1u | 3 | 0.4971527 | 13.52821 | 109112.408 | 92.91 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1631639 | 4.43992 | 35810.337 | 99.38 | | ^3B1u | 2 | 0.2173254 | 5.91373 | 47697.418 | 99.35 | | ^3B1u | 3 | 0.3377257 | 9.18998 | 74122.212 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2562800 | 6.97373 | 56246.965 | 93.92 | | ^1B2g | 2 | 0.4247927 | 11.55920 | 93231.224 | 97.31 | | ^1B2g | 3 | 0.6693681 | 18.21443 | 146909.315 | 79.48 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2182149 | 5.93793 | 47892.639 | 98.35 | | ^3B2g | 2 | 0.3773578 | 10.26843 | 82820.466 | 99.22 | | ^3B2g | 3 | 0.6513252 | 17.72346 | 142949.351 | 95.78 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2562800 | 6.97373 | 56246.965 | 93.92 | | ^1B3g | 2 | 0.4247927 | 11.55920 | 93231.224 | 97.31 | | ^1B3g | 3 | 0.6693681 | 18.21443 | 146909.315 | 79.48 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2182149 | 5.93793 | 47892.639 | 98.35 | | ^3B3g | 2 | 0.3773578 | 10.26843 | 82820.466 | 99.22 | | ^3B3g | 3 | 0.6513252 | 17.72346 | 142949.351 | 95.78 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2649246 | 7.20897 | 58144.237 | 97.80 | | ^1Au | 2 | 0.2977943 | 8.10340 | 65358.304 | 97.17 | | ^1Au | 3 | 1.1112409 | 30.23840 | 243889.188 | 85.54 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2173242 | 5.91369 | 47697.151 | 99.35 | | ^3Au | 2 | 0.2588492 | 7.04365 | 56810.833 | 99.12 | | ^3Au | 3 | 1.1074668 | 30.13570 | 243060.864 | 95.97 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5788194588 2 ^1Ag -108.4555922834 3 ^1Ag -108.4201464958 1 ^3Ag -108.6344170817 2 ^3Ag -108.4116890280 3 ^3Ag -108.4114710754 1 ^1B3u -108.7124423313 2 ^1B3u -108.3050679900 3 ^1B3u -108.2694998443 1 ^3B3u -108.7738396420 2 ^3B3u -108.3385990497 3 ^3B3u -108.2695058468 1 ^1B2u -108.7124432396 2 ^1B2u -108.3050680434 3 ^1B2u -108.2694998399 1 ^3B2u -108.7738415432 2 ^3B2u -108.3386000477 3 ^3B2u -108.2694984086 1 ^1B1g -108.4201464163 2 ^1B1g -108.4139864871 3 ^1B1g -108.3600263176 1 ^3B1g -108.4147912974 2 ^3B1g -108.4116893590 3 ^3B1g -108.3600275165 1 ^1B1u -108.8832658958 2 ^1B1u -108.8264046779 3 ^1B1u -108.6839075596 1 ^3B1u -109.0178963700 2 ^3B1u -108.9637348444 3 ^3B1u -108.8433346220 1 ^1B2g -108.9247802449 2 ^1B2g -108.7562675565 3 ^1B2g -108.5116921775 1 ^3B2g -108.9628453538 2 ^3B2g -108.8037024610 3 ^3B2g -108.5297351000 1 ^1B3g -108.9247802449 2 ^1B3g -108.7562675565 3 ^1B3g -108.5116921775 1 ^3B3g -108.9628453538 2 ^3B3g -108.8037024610 3 ^3B3g -108.5297351000 1 ^1Au -108.9161356355 2 ^1Au -108.8832659292 3 ^1Au -108.0698193575 1 ^3Au -108.9637360624 2 ^3Au -108.9222110706 3 ^3Au -108.0735934811 Total SCF energy: -108.5262112883 Total RSTAR energy: -109.1810602745 Total CCSD energy: -108.9947017543 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2167640 | 5.89845 | 47574.197 | 0.56 | | ^1Ag | 2 | 0.2866378 | 7.79981 | 62909.719 | 0.00 | | ^1Ag | 3 | 0.3554596 | 9.67255 | 78014.372 | 2.25 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.2164400 | 5.88963 | 47503.098 | 0.08 | | ^3Ag | 2 | 0.3946168 | 10.73807 | 86608.380 | 6.36 | | ^3Ag | 3 | 0.4040043 | 10.99352 | 88668.702 | 1.92 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3258634 | 8.86719 | 71518.748 | 12.66 | | ^1B3u | 2 | 0.3705212 | 10.08240 | 81320.012 | 0.01 | | ^1B3u | 3 | 0.4212086 | 11.46167 | 92444.593 | 3.73 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2836056 | 7.71730 | 62244.236 | 1.00 | | ^3B3u | 2 | 0.3406974 | 9.27085 | 74774.426 | 41.30 | | ^3B3u | 3 | 0.3525463 | 9.59327 | 77374.974 | 0.10 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3258634 | 8.86719 | 71518.747 | 12.66 | | ^1B2u | 2 | 0.3705212 | 10.08240 | 81320.012 | 0.01 | | ^1B2u | 3 | 0.4212086 | 11.46167 | 92444.593 | 3.73 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2836056 | 7.71730 | 62244.237 | 1.00 | | ^3B2u | 2 | 0.3406974 | 9.27085 | 74774.434 | 41.30 | | ^3B2u | 3 | 0.3525464 | 9.59328 | 77374.989 | 0.10 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2866379 | 7.79981 | 62909.739 | 0.00 | | ^1B1g | 2 | 0.3554582 | 9.67251 | 78014.066 | 1.23 | | ^1B1g | 3 | 0.3626267 | 9.86757 | 79587.354 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2164401 | 5.88963 | 47503.102 | 0.08 | | ^3B1g | 2 | 0.2777730 | 7.55859 | 60964.127 | 0.25 | | ^3B1g | 3 | 0.3822039 | 10.40030 | 83884.055 | 2.61 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2003220 | 5.45104 | 43965.587 | 95.27 | | ^1B1u | 2 | 0.2838851 | 7.72491 | 62305.567 | 95.25 | | ^1B1u | 3 | 0.6089803 | 16.57120 | 133655.737 | 85.58 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0125318 | 0.34101 | 2750.405 | 99.53 | | ^3B1u | 2 | 0.1071818 | 2.91657 | 23523.694 | 99.42 | | ^3B1u | 3 | 0.2607455 | 7.09525 | 57227.016 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1895192 | 5.15708 | 41594.654 | 94.49 | | ^1B2g | 2 | 0.3246027 | 8.83289 | 71242.057 | 96.09 | | ^1B2g | 3 | 0.5599340 | 15.23658 | 122891.312 | 51.32 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1405366 | 3.82420 | 30844.222 | 98.96 | | ^3B2g | 2 | 0.2716018 | 7.39066 | 59609.702 | 99.14 | | ^3B2g | 3 | 0.5809699 | 15.80900 | 127508.156 | 84.54 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1895192 | 5.15708 | 41594.654 | 94.49 | | ^1B3g | 2 | 0.3246027 | 8.83289 | 71242.057 | 96.09 | | ^1B3g | 3 | 0.5599340 | 15.23658 | 122891.312 | 51.32 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1405366 | 3.82420 | 30844.222 | 98.96 | | ^3B3g | 2 | 0.2716018 | 7.39066 | 59609.702 | 99.14 | | ^3B3g | 3 | 0.5809699 | 15.80900 | 127508.156 | 84.54 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1772136 | 4.82223 | 38893.879 | 96.93 | | ^1Au | 2 | 0.2003223 | 5.45105 | 43965.667 | 95.27 | | ^1Au | 3 | 0.8888218 | 24.18607 | 195073.843 | 0.53 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1071813 | 2.91655 | 23523.587 | 99.42 | | ^3Au | 2 | 0.1488116 | 4.04937 | 32660.371 | 99.01 | | ^3Au | 3 | 0.7146572 | 19.44681 | 156849.129 | 1.53 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7779377626 2 ^1Ag -108.7080639791 3 ^1Ag -108.6392421180 1 ^3Ag -108.7782617103 2 ^3Ag -108.6000849366 3 ^3Ag -108.5906974199 1 ^1B3u -108.6688383608 2 ^1B3u -108.6241805118 3 ^1B3u -108.5734931940 1 ^3B3u -108.7110961452 2 ^3B3u -108.6540043987 3 ^3B3u -108.6421554295 1 ^1B2u -108.6688383609 2 ^1B2u -108.6241805117 3 ^1B2u -108.5734931939 1 ^3B2u -108.7110961403 2 ^3B2u -108.6540043620 3 ^3B2u -108.6421553615 1 ^1B1g -108.7080638911 2 ^1B1g -108.6392435116 3 ^1B1g -108.6320750843 1 ^3B1g -108.7782616943 2 ^3B1g -108.7169287519 3 ^3B1g -108.6124978743 1 ^1B1u -108.7943797974 2 ^1B1u -108.7108166983 3 ^1B1u -108.3857214043 1 ^3B1u -108.9821699882 2 ^3B1u -108.8875199193 3 ^3B1u -108.7339562833 1 ^1B2g -108.8051825637 2 ^1B2g -108.6700990573 3 ^1B2g -108.4347677314 1 ^3B2g -108.8541651357 2 ^3B2g -108.7230999653 3 ^3B2g -108.4137318431 1 ^1B3g -108.8051825637 2 ^1B3g -108.6700990573 3 ^1B3g -108.4347677314 1 ^3B3g -108.8541651357 2 ^3B3g -108.7230999653 3 ^3B3g -108.4137318431 1 ^1Au -108.8174882021 2 ^1Au -108.7943794360 3 ^1Au -108.1058799172 1 ^3Au -108.8875204054 2 ^3Au -108.8458901516 3 ^3Au -108.2800445298 Total SCF energy: -108.5262112883 Total RSTAR energy: -108.9947017543 Total CC3 energy: -109.0463138030 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1755787 | 4.77774 | 38535.067 | 0.43 | | ^1Ag | 2 | 0.2543054 | 6.92000 | 55813.576 | 0.00 | | ^1Ag | 3 | 0.3062717 | 8.33408 | 67218.860 | 0.75 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.1785879 | 4.85962 | 39195.508 | 0.09 | | ^3Ag | 2 | 0.3269561 | 8.89693 | 71758.564 | 4.88 | | ^3Ag | 3 | 0.3485217 | 9.48376 | 76491.669 | 0.83 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2664289 | 7.24990 | 58474.387 | 6.98 | | ^1B3u | 2 | 0.3161016 | 8.60156 | 69376.291 | 0.01 | | ^1B3u | 3 | 0.3615275 | 9.83766 | 79346.118 | 0.81 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2214958 | 6.02721 | 48612.704 | 1.18 | | ^3B3u | 2 | 0.2781965 | 7.57011 | 61057.079 | 15.55 | | ^3B3u | 3 | 0.2986999 | 8.12804 | 65557.058 | 0.08 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2664289 | 7.24990 | 58474.387 | 6.98 | | ^1B2u | 2 | 0.3161016 | 8.60156 | 69376.291 | 0.01 | | ^1B2u | 3 | 0.3615275 | 9.83766 | 79346.118 | 0.81 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2214958 | 6.02721 | 48612.704 | 1.18 | | ^3B2u | 2 | 0.2781965 | 7.57011 | 61057.079 | 15.55 | | ^3B2u | 3 | 0.2986999 | 8.12804 | 65557.058 | 0.08 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2543040 | 6.91997 | 55813.286 | 0.00 | | ^1B1g | 2 | 0.3062748 | 8.33416 | 67219.556 | 0.40 | | ^1B1g | 3 | 0.3190866 | 8.68279 | 70031.413 | 0.36 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1785878 | 4.85962 | 39195.501 | 0.09 | | ^3B1g | 2 | 0.2303773 | 6.26889 | 50561.973 | 0.23 | | ^3B1g | 3 | 0.3384056 | 9.20849 | 74271.447 | 1.16 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1543223 | 4.19932 | 33869.835 | 96.60 | | ^1B1u | 2 | 0.1837762 | 5.00080 | 40334.206 | 96.82 | | ^1B1u | 3 | 0.4283065 | 11.65481 | 94002.419 | 91.89 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0251997 | 0.68572 | 5530.697 | 99.49 | | ^3B1u | 2 | 0.0911892 | 2.48138 | 20013.709 | 99.51 | | ^3B1u | 3 | 0.2484398 | 6.76039 | 54526.226 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1660275 | 4.51784 | 36438.824 | 95.34 | | ^1B2g | 2 | 0.2912399 | 7.92504 | 63919.779 | 96.45 | | ^1B2g | 3 | 0.4966242 | 13.51383 | 108996.418 | 35.36 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1253641 | 3.41133 | 27514.243 | 99.05 | | ^3B2g | 2 | 0.2499310 | 6.80097 | 54853.516 | 99.18 | | ^3B2g | 3 | 0.5094870 | 13.86385 | 111819.468 | 17.80 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1660275 | 4.51784 | 36438.824 | 95.34 | | ^1B3g | 2 | 0.2912399 | 7.92504 | 63919.779 | 96.45 | | ^1B3g | 3 | 0.4966242 | 13.51383 | 108996.418 | 35.36 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1253641 | 3.41133 | 27514.243 | 99.05 | | ^3B3g | 2 | 0.2499310 | 6.80097 | 54853.516 | 99.18 | | ^3B3g | 3 | 0.5094870 | 13.86385 | 111819.468 | 17.80 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1341717 | 3.65100 | 29447.289 | 98.09 | | ^1Au | 2 | 0.1543169 | 4.19918 | 33868.654 | 96.60 | | ^1Au | 3 | 0.7393261 | 20.11809 | 162263.319 | 0.48 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0911856 | 2.48129 | 20012.930 | 99.51 | | ^3Au | 2 | 0.1225203 | 3.33395 | 26890.088 | 99.06 | | ^3Au | 3 | 0.6148587 | 16.73116 | 134945.892 | 1.07 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8707351190 2 ^1Ag -108.7920084389 3 ^1Ag -108.7400421405 1 ^3Ag -108.8677259279 2 ^3Ag -108.7193577238 3 ^3Ag -108.6977921140 1 ^1B3u -108.7798848918 2 ^1B3u -108.7302121591 3 ^1B3u -108.6847862864 1 ^3B3u -108.8248180257 2 ^3B3u -108.7681172776 3 ^3B3u -108.7476138678 1 ^1B2u -108.7798848918 2 ^1B2u -108.7302121591 3 ^1B2u -108.6847862864 1 ^3B2u -108.8248180257 2 ^3B2u -108.7681172776 3 ^3B2u -108.7476138678 1 ^1B1g -108.7920097581 2 ^1B1g -108.7400389660 3 ^1B1g -108.7272272026 1 ^3B1g -108.8677259569 2 ^3B1g -108.8159365018 3 ^3B1g -108.7079081884 1 ^1B1u -108.8919914796 2 ^1B1u -108.8625376367 3 ^1B1u -108.6180072630 1 ^3B1u -109.0211140940 2 ^3B1u -108.9551246322 3 ^3B1u -108.7978740371 1 ^1B2g -108.8802863015 2 ^1B2g -108.7550738585 3 ^1B2g -108.5496895755 1 ^3B2g -108.9209496858 2 ^3B2g -108.7963827921 3 ^3B2g -108.5368268132 1 ^1B3g -108.8802863015 2 ^1B3g -108.7550738585 3 ^1B3g -108.5496895755 1 ^3B3g -108.9209496858 2 ^3B3g -108.7963827921 3 ^3B3g -108.5368268132 1 ^1Au -108.9121420790 2 ^1Au -108.8919968590 3 ^1Au -108.3069877139 1 ^3Au -108.9551281829 2 ^3Au -108.9237935459 3 ^3Au -108.4314550728 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1539.734 309.780 Date and time (Linux) : Wed Oct 9 09:19:51 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 25 minutes 40 seconds Total wall time used in DALTON: 5 minutes 10 seconds Date and time (Linux) : Wed Oct 9 09:19:51 2019 Host name : nazare020.cluster